<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000086379</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.2708"
                        y3="1.6100"
                        z3="0.6561"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.2016"
                        y3="-0.6181"
                        z3="0.4883"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.3826"
                        y3="-0.9065"
                        z3="0.2193"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.6104"
                        y3="-0.4863"
                        z3="-0.3432"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.1536"
                        y3="0.6315"
                        z3="0.0727"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.0555"
                        y3="-0.3904"
                        z3="-0.5661"/>
                  <atom elementType="C" id="a7" x3="0.5648" y3="1.9425" z3="0.2867"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.4951"
                        y3="0.5415"
                        z3="0.2639"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0311"
                        y3="-1.7037"
                        z3="-0.5208"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.8008"
                        y3="-0.6791"
                        z3="0.7259"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.1739"
                        y3="-0.7758"
                        z3="0.0561"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.6111"
                        y3="2.7581"
                        z3="-0.9859"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.3371"
                        y3="-1.9239"
                        z3="-0.3530"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.3640"
                        y3="0.5705"
                        z3="-0.9896"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.3713"
                        y3="-1.1161"
                        z3="-1.3290"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.0931"
                        y3="2.5323"
                        z3="1.0815"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.5799"
                        y3="1.7998"
                        z3="0.6657"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.6257"
                        y3="-2.5137"
                        z3="-0.8201"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.5705"
                        y3="-1.6851"
                        z3="1.0923"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.5542"
                        y3="0.0233"
                        z3="1.5271"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.1733"
                        y3="3.6830"
                        z3="-0.8191"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.3950"
                        y3="3.0403"
                        z3="-1.3149"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.0909"
                        y3="2.2219"
                        z3="-1.8102"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.7936"
                        y3="-2.8932"
                        z3="-0.5043"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.7721"
                        y3="2.4373"
                        z3="0.5845"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.4086"
                        y3="0.2849"
                        z3="0.1924"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 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/C9H13NO3/c1-2-7-9(13)8(12)3-4-10(7)5-6-11/h3-4,11,13H,2,5-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,13,9,6,10,5,11,8,4,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,12.1/rA:26OOO1NC3CCC3C3CC3CC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s5;s4;s2s6;s3s8;s7;s9s11;s6;s6;s7;s7;s9;s10;s10;s12;s12;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-24456.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=000086379.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000086379</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">8 25 10 26 11 5 6 9 7 8 10 14 15 12 16 17 11 13 18 19 20 13 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3774 0.9686 1.4221 0.9725 1.2267 1.4164 1.4653 1.3875 1.5102 1.358 1.5192 1.0945 1.0993 1.5122 1.0964 1.0929 1.4964 1.335 1.0849 1.0951 1.0937 1.4784 1.0951 1.0955 1.0942 1.082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">8 10 5 5 6 4 4 7 4 4 4 10 10 14 5 5 5 12 12 16 1 1 5 4 4 13 2 2 2 6 6 19 3 3 8 7 7 7 21 21 22 9 9 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">25 26 6 9 9 7 8 8 10 14 15 14 15 15 12 16 17 16 17 17 5 11 11 13 18 18 6 19 20 19 20 20 8 13 13 21 22 23 22 23 23 11 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">110.5826 107.4767 121.6663 118.7274 119.5982 118.0422 121.4578 120.497 109.9989 113.2224 110.2233 110.9547 108.894 103.3019 111.3164 111.4114 112.1873 109.4564 109.5004 102.6181 123.0235 117.8377 119.1359 125.5159 114.2353 120.2489 109.4501 107.6043 108.4785 110.8502 112.9762 107.3047 121.4869 120.7836 117.7294 110.0621 111.318 112.526 107.4367 107.6684 107.6206 117.4127 122.8809 119.7064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">25 25 26 26 26 6 6 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 8 8 8 4 4 7 7 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 5 5 4 4 18 18 3 3 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">8 8 10 10 10 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">5 11 6 19 20 7 8 7 8 10 14 15 10 14 15 13 18 13 18 12 16 17 12 16 17 1 11 1 11 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 3 13 3 13 11 24 11 24 9 24 9 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">12.207 -168.4198 61.3827 -178.0823 -62.2927 -0.1054 179.2685 178.8537 -1.7724 88.9491 -35.8212 -150.9641 -90.0012 145.2285 30.0857 1.1309 -178.8177 -179.888 0.1634 89.3813 -148.1344 -33.7202 -89.9989 32.4854 146.8996 -179.4012 1.2333 -0.0425 -179.408 178.4577 59.921 -60.5569 -55.4778 -174.0145 65.5077 57.5686 -60.968 178.5541 -177.5452 63.4452 -57.4614 58.8508 -60.1588 178.9346 -52.919 -171.9287 67.1648 0.4538 -179.4596 179.8522 -0.0612 0.026 179.9529 179.9718 -0.1013 179.5194 -0.4099 -0.5665 179.5042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5150 LenP2D= 17836.</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= 156 RedAO= T EigKep= 1.02D-03 NBF= 156</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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 11 out of a maximum of 139</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="72">0.00227 0.00295 0.00520 0.00697 0.00911 0.00978 0.01110 0.01347 0.01520 0.01879 0.01930 0.02216 0.02268 0.02473 0.04046 0.04209 0.04255 0.05292 0.05466 0.05541 0.05649 0.05701 0.06127 0.09600 0.09729 0.11850 0.12810 0.12974 0.13909 0.15170 0.15967 0.16002 0.16021 0.16034 0.16301 0.16912 0.21712 0.21821 0.22353 0.23138 0.24311 0.24891 0.25032 0.25299 0.26861 0.30298 0.30929 0.31615 0.32019 0.32320 0.33837 0.34115 0.34159 0.34200 0.34269 0.34349 0.34372 0.34629 0.34981 0.35067 0.35562 0.35822 0.37123 0.42503 0.45541 0.46853 0.47926 0.52399 0.53240 0.54317 0.57331 0.87293</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.69138464D-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">0.00132761 0.00000373 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000344 0.00000023 0.00000023</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="129">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="129">2.64706 1.87078 2.76995 1.87085 2.41366 2.67351 2.79918 2.62991 2.87456 2.63644 2.92976 2.08655 2.08573 2.93692 2.09613 2.08710 2.80918 2.60503 2.06718 2.08261 2.09781 2.76498 2.08816 2.08712 2.08801 2.06603 1.95012 1.92008 2.13654 2.08692 2.05636 2.08204 2.08117 2.11807 1.96710 1.92585 1.89236 1.92748 1.88431 1.86293 1.97187 1.90820 1.93692 1.91008 1.91451 1.81569 2.14088 1.98435 2.15792 2.13673 2.01479 2.13166 1.93101 1.83316 1.95301 1.91682 1.93766 1.88873 2.15218 2.16442 1.96655 1.93774 1.93894 1.93805 1.89101 1.88654 1.86909 2.13678 2.09432 2.05206 -0.02229 3.12883 1.31557 -2.90026 -0.85506 0.13254 -3.07428 -3.09919 -0.02282 1.49690 -0.66688 -2.70137 -1.55606 2.56335 0.52886 0.00975 -3.13635 3.06532 -0.08078 1.57952 -2.57207 -0.57916 -1.49542 0.63617 2.62908 -3.10212 0.02900 -0.02714 3.10397 3.02151 1.00577 -1.08231 -1.09880 -3.11453 1.08057 0.93193 -1.08380 3.11130 3.11109 1.00547 -1.07272 0.98054 -1.12508 3.07992 -1.00112 -3.10674 1.09825 -0.02108 3.11185 3.13015 -0.02011 -0.00176 3.13144 -3.13855 -0.00535 3.13903 0.00563 0.00617 -3.12722</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="129">0.00009 -0.00002 0.00001 -0.00002 0.00006 -0.00002 0.00007 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00006 -0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00006 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00005 -0.00001 0.00007 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="129">0.00032 -0.00002 0.00001 0.00006 0.00017 -0.00011 0.00026 0.00000 -0.00007 0.00009 0.00004 -0.00003 -0.00009 0.00001 -0.00005 -0.00002 -0.00022 0.00002 -0.00006 -0.00005 -0.00006 -0.00018 -0.00008 -0.00004 -0.00003 -0.00001 -0.00035 0.00002 0.00004 0.00005 -0.00011 -0.00002 -0.00011 0.00013 -0.00021 -0.00004 -0.00002 -0.00014 0.00016 0.00027 -0.00011 0.00011 0.00010 0.00000 -0.00004 -0.00006 -0.00011 0.00007 0.00004 -0.00001 0.00003 -0.00003 0.00020 0.00004 -0.00014 0.00009 -0.00035 0.00019 -0.00006 -0.00003 0.00010 -0.00006 0.00000 -0.00025 0.00015 0.00021 -0.00003 -0.00007 -0.00040 0.00047 -0.00352 -0.00307 -0.00447 -0.00424 -0.00406 0.00015 0.00015 -0.00007 -0.00007 0.00017 0.00052 0.00023 0.00038 0.00074 0.00044 0.00013 0.00007 -0.00007 -0.00013 0.00018 0.00019 0.00024 0.00019 0.00020 0.00025 0.00031 -0.00018 0.00030 -0.00018 0.00077 0.00056 0.00048 0.00046 0.00025 0.00017 0.00082 0.00060 0.00052 0.00280 0.00266 0.00286 0.00273 0.00259 0.00279 0.00283 0.00268 0.00288 -0.00094 -0.00012 -0.00050 0.00033 0.00005 0.00019 0.00012 0.00025 0.00057 0.00044 -0.00027 -0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="129">0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00004 0.00003 -0.00001 0.00000 -0.00003 -0.00008 0.00001 0.00004 0.00003 0.00003 -0.00002 -0.00003 0.00000 0.00004 -0.00004 0.00002 0.00013 0.00002 -0.00003 0.00001 -0.00005 -0.00009 -0.00017 0.00003 0.00000 -0.00005 0.00001 0.00001 -0.00005 -0.00005 -0.00010 -0.00012 0.00022 0.00015 -0.00010 -0.00015 0.00022 0.00009 0.00001 -0.00006 -0.00010 -0.00002 0.00004 -0.00003 0.00006 -0.00005 -0.00001 0.00011 -0.00028 -0.00005 -0.00005 0.00027 -0.00002 -0.00002 -0.00006 0.00007 0.00004 -0.00006 -0.00002 -0.00003 -0.00004 0.00012 -0.00011 0.00009 0.00003 -0.00273 -0.00214 -0.00106 -0.00123 -0.00145 0.00073 0.00026 0.00049 0.00002 -0.00100 -0.00117 -0.00093 -0.00076 -0.00094 -0.00069 0.00012 -0.00019 -0.00011 -0.00042 -0.00063 -0.00056 -0.00051 -0.00015 -0.00008 -0.00003 0.00066 0.00001 0.00018 -0.00047 -0.00053 -0.00022 -0.00033 -0.00053 -0.00022 -0.00033 -0.00045 -0.00014 -0.00025 -0.00037 -0.00032 -0.00041 -0.00056 -0.00051 -0.00060 -0.00041 -0.00036 -0.00045 -0.00042 -0.00075 0.00018 -0.00015 -0.00029 -0.00020 0.00005 0.00013 -0.00005 -0.00013 0.00028 0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="129">0.00032 0.00000 -0.00001 0.00003 0.00017 -0.00008 0.00029 -0.00001 -0.00007 0.00006 -0.00004 -0.00003 -0.00005 0.00004 -0.00002 -0.00004 -0.00026 0.00002 -0.00002 -0.00009 -0.00004 -0.00005 -0.00006 -0.00007 -0.00002 -0.00006 -0.00044 -0.00015 0.00008 0.00005 -0.00016 -0.00001 -0.00009 0.00007 -0.00026 -0.00014 -0.00014 0.00008 0.00031 0.00017 -0.00025 0.00033 0.00019 0.00001 -0.00010 -0.00015 -0.00013 0.00011 0.00001 0.00005 -0.00001 -0.00004 0.00031 -0.00025 -0.00019 0.00004 -0.00009 0.00017 -0.00008 -0.00009 0.00017 -0.00002 -0.00006 -0.00027 0.00012 0.00017 0.00009 -0.00019 -0.00031 0.00050 -0.00625 -0.00522 -0.00554 -0.00547 -0.00551 0.00088 0.00041 0.00042 -0.00005 -0.00084 -0.00065 -0.00070 -0.00039 -0.00020 -0.00025 0.00026 -0.00012 -0.00018 -0.00055 -0.00045 -0.00037 -0.00027 0.00004 0.00011 0.00022 0.00097 -0.00017 0.00048 -0.00066 0.00024 0.00034 0.00015 -0.00007 0.00003 -0.00015 0.00036 0.00046 0.00028 0.00243 0.00234 0.00245 0.00218 0.00208 0.00220 0.00242 0.00232 0.00243 -0.00136 -0.00086 -0.00032 0.00019 -0.00023 -0.00001 0.00017 0.00039 0.00052 0.00031 0.00001 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="129">2.64738 1.87078 2.76994 1.87089 2.41383 2.67343 2.79947 2.62990 2.87449 2.63650 2.92972 2.08652 2.08567 2.93696 2.09611 2.08706 2.80892 2.60505 2.06715 2.08253 2.09777 2.76493 2.08810 2.08705 2.08799 2.06597 1.94968 1.91993 2.13662 2.08697 2.05619 2.08204 2.08108 2.11814 1.96685 1.92572 1.89222 1.92756 1.88462 1.86310 1.97162 1.90853 1.93711 1.91008 1.91440 1.81554 2.14075 1.98446 2.15792 2.13678 2.01478 2.13162 1.93133 1.83291 1.95281 1.91685 1.93757 1.88890 2.15210 2.16434 1.96672 1.93772 1.93888 1.93778 1.89113 1.88671 1.86918 2.13659 2.09401 2.05256 -0.02854 3.12361 1.31003 -2.90573 -0.86058 0.13342 -3.07387 -3.09877 -0.02287 1.49606 -0.66753 -2.70207 -1.55645 2.56315 0.52861 0.01001 -3.13647 3.06515 -0.08133 1.57907 -2.57244 -0.57942 -1.49538 0.63628 2.62930 -3.10115 0.02883 -0.02666 3.10332 3.02175 1.00611 -1.08216 -1.09887 -3.11451 1.08041 0.93230 -1.08334 3.11158 3.11352 1.00780 -1.07027 0.98272 -1.12300 3.08211 -0.99870 -3.10442 1.10069 -0.02244 3.11099 3.12983 -0.01992 -0.00200 3.13143 -3.13838 -0.00496 3.13955 0.00594 0.00618 -3.12742</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">0.000094 0.000022 0.007913 0.001328</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.079113e-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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">8 25 10 26 11 5 6 9 7 8 10 14 15 12 16 17 11 13 18 19 20 13 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4008 0.99 1.4658 0.99 1.2773 1.4148 1.4813 1.3917 1.5212 1.3951 1.5504 1.1042 1.1037 1.5542 1.1092 1.1044 1.4866 1.3785 1.0939 1.1021 1.1101 1.4632 1.105 1.1045 1.1049 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">8 10 5 5 6 4 4 7 4 4 4 10 10 14 5 5 5 12 12 16 1 1 5 4 4 13 2 2 2 6 6 19 3 3 8 7 7 7 21 21 22 9 9 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">25 26 6 9 9 7 8 8 10 14 15 14 15 15 12 16 17 16 17 17 5 11 11 13 18 18 6 19 20 19 20 20 8 13 13 21 22 23 22 23 23 11 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">111.7339 110.0126 122.4145 119.5716 117.8206 119.2923 119.2425 121.3565 112.7068 110.3433 108.424 110.4366 107.963 106.7377 112.9797 109.332 110.9774 109.4393 109.6931 104.0316 122.6633 113.6949 123.6394 122.4254 115.4392 122.1349 110.6389 105.0322 111.899 109.8255 111.0198 108.2163 123.3108 124.0123 112.6749 111.0246 111.0934 111.0423 108.3467 108.0907 107.091 122.4282 119.9957 117.5744</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">25 25 26 26 26 6 6 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 8 8 8 4 4 7 7 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 5 5 4 4 18 18 3 3 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">8 8 10 10 10 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">5 11 6 19 20 7 8 7 8 10 14 15 10 14 15 13 18 13 18 12 16 17 12 16 17 1 11 1 11 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 3 13 3 13 11 24 11 24 9 24 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-1.2774 179.2685 75.3764 -166.1726 -48.9915 7.5938 -176.1433 -177.5703 -1.3074 85.7661 -38.2092 -154.7769 -89.1557 146.869 30.3013 0.5587 -179.6995 175.6301 -4.6281 90.4998 -147.3688 -33.1832 -85.6815 36.4499 150.6354 -177.7382 1.6614 -1.555 177.8445 173.1196 57.6266 -62.0119 -62.9566 -178.4497 61.9119 53.3958 -62.0973 178.2643 178.2523 57.609 -61.4624 56.1811 -64.4623 176.4663 -57.3599 -178.0033 62.9253 -1.2077 178.2959 179.3443 -1.152 -0.101 179.4182 -179.8256 -0.3064 179.8531 0.3228 0.3535</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.2708"
                                 y3="1.6100"
                                 z3="0.6561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.2016"
                                 y3="-0.6181"
                                 z3="0.4883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.3826"
                                 y3="-0.9065"
                                 z3="0.2193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.6104"
                                 y3="-0.4863"
                                 z3="-0.3432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.1536"
                                 y3="0.6315"
                                 z3="0.0727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.0555"
                                 y3="-0.3904"
                                 z3="-0.5661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.5648" y3="1.9425" z3="0.2867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.4951"
                                 y3="0.5415"
                                 z3="0.2639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.0311"
                                 y3="-1.7037"
                                 z3="-0.5208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.8008"
                                 y3="-0.6791"
                                 z3="0.7259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.1739"
                                 y3="-0.7758"
                                 z3="0.0561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.6111"
                                 y3="2.7581"
                                 z3="-0.9859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.3371"
                                 y3="-1.9239"
                                 z3="-0.3530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.3640"
                                 y3="0.5705"
                                 z3="-0.9896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.3713"
                                 y3="-1.1161"
                                 z3="-1.3290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.0931"
                                 y3="2.5323"
                                 z3="1.0815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.5799"
                                 y3="1.7998"
                                 z3="0.6657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.6257"
                                 y3="-2.5137"
                                 z3="-0.8201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.5705"
                                 y3="-1.6851"
                                 z3="1.0923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.5542"
                                 y3="0.0233"
                                 z3="1.5271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.1733"
                                 y3="3.6830"
                                 z3="-0.8191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.3950"
                                 y3="3.0403"
                                 z3="-1.3149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.0909"
                                 y3="2.2219"
                                 z3="-1.8102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.7936"
                                 y3="-2.8932"
                                 z3="-0.5043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.7721"
                                 y3="2.4373"
                                 z3="0.5845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.4086"
                                 y3="0.2849"
                                 z3="0.1924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13NO3/c1-2-7-9(13)8(12)3-4-10(7)5-6-11/h3-4,11,13H,2,5-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,13,9,6,10,5,11,8,4,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,12.1/rA:26OOO1NC3CCC3C3CC3CC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s5;s4;s2s6;s3s8;s7;s9s11;s6;s6;s7;s7;s9;s10;s10;s12;s12;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 6.847229 0.000000 2.785618 7.594447 0.000000 3.700593 3.688561 4.054260 0.000000 2.404237 4.549944 3.579578 1.416385 0.000000 4.920594 2.401948 5.518709 1.465331 2.516440 0.000000 2.878826 4.452373 4.868605 2.509566 1.510171 2.896874 0.000000 1.377397 5.817853 2.379359 2.420346 1.358043 3.763522 2.491287 0.000000 4.169167 4.484703 3.523610 1.387489 2.412552 2.465909 3.781789 2.792843 0.000000 5.564708 1.422117 6.208284 2.444995 3.297396 1.519238 3.473525 4.489773 3.259405 0.000000 2.461997 6.392078 1.226651 2.827645 2.462190 4.292259 3.865593 1.496406 2.405287 5.020520 0.000000 3.509935 5.144286 5.552607 3.307445 2.495562 3.489352 1.512236 3.303240 4.531710 4.420338 4.618489 0.000000 3.791903 5.752399 2.355143 2.420650 2.848151 3.729178 4.356086 2.546316 1.335021 4.453736 1.478422 5.110496 0.000000 5.026953 2.640782 6.055277 2.147038 2.733224 1.094465 2.597777 4.057679 3.335905 2.166849 4.847530 2.803260 4.508374 0.000000 5.737712 2.626896 5.962259 2.114053 3.375498 1.099266 3.902430 4.498224 2.601920 2.144307 4.763733 4.269127 3.918845 1.720426 0.000000 2.572863 5.211207 4.964799 3.377768 2.166005 3.886872 1.096390 2.674721 4.530617 4.215588 4.139355 2.143234 4.894995 3.646245 4.930672 0.000000 3.855387 3.570857 5.670074 2.680310 2.172923 2.557441 1.092901 3.346698 4.034553 2.763904 4.593075 2.141190 4.838655 2.205903 3.620444 1.708807 0.000000 5.251074 4.253501 4.441837 2.082791 3.361054 2.572401 4.591997 3.873899 1.084927 3.238353 3.409660 5.274427 2.102054 3.544391 2.293335 5.418659 4.660942 0.000000 5.872490 2.040537 6.066939 2.709202 3.718459 2.166048 4.222713 4.708832 3.061170 1.095136 4.940634 5.282063 4.173159 3.076472 2.495223 4.891226 3.647986 2.850631 0.000000 5.153337 2.050470 6.149834 2.745191 3.133268 2.191195 3.029791 4.273293 3.722929 1.093663 5.015708 4.191651 4.740103 2.582515 3.080421 3.542690 2.201641 3.957882 1.762937 0.000000 4.281982 5.420273 6.549657 4.233958 3.444942 4.175509 2.149978 4.261721 5.527757 4.905476 5.643635 1.095140 6.160900 3.336839 4.972581 2.470470 2.432364 6.220849 5.867036 4.561244 0.000000 3.073959 6.145254 5.182350 3.793671 2.790345 4.281980 2.165988 3.153860 4.823749 5.311491 4.427950 1.095498 5.143548 3.717232 4.992822 2.497807 3.059713 5.668648 6.076035 5.086947 1.765912 0.000000 4.214034 4.798454 5.823913 3.117261 2.761062 3.049975 2.179870 3.716589 4.281562 4.215609 4.809179 1.094161 5.020585 2.240823 3.607384 3.074717 2.558783 4.860310 5.087079 4.255897 1.767451 1.767201 0.000000 4.674725 6.488741 2.644900 3.405633 3.930145 4.591666 5.437989 3.532194 2.126403 5.246346 2.223074 6.160496 1.082047 5.433081 4.602674 5.959064 5.896919 2.469162 4.801459 5.615685 7.221357 6.149762 6.015809 0.000000 0.968635 6.710426 3.729354 3.883860 2.478386 4.895946 2.407200 1.942568 4.626084 5.535644 3.280954 2.872057 4.481986 4.803130 5.784107 1.932616 3.413049 5.677565 6.009178 5.043091 3.492455 2.422341 3.738683 5.440605 0.000000 6.825342 0.972530 7.881812 3.912536 4.576913 2.562895 4.187043 5.909706 4.916718 1.949087 6.668806 4.682533 6.179751 2.378882 2.903110 4.946195 3.243529 4.813279 2.840657 2.299708 4.799727 5.739230 4.332379 7.003784 6.556495 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1982216 0.5470172 0.4100416</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.0998 3.5314 -1.5425</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.8724 -65.7164 -78.3817</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6922 -0.2630 2.6405</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.2156 17.9405 5.2751 3.6922 -0.2630 2.6405</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">36.2311 -5.4629 4.6414 -11.5038 43.8895 -25.2873 -4.8080 -4.3053 0.1080 2.7800</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2662.6626 -957.3250 -244.4000 134.7985 -34.2614 -23.4889 33.9542 -3.1666 5.6355 -545.4398 -404.9584 -218.1072 16.9880 1.5259 -3.6738</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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                                 z3="0.662189">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.301379"
                                 y3="-0.822625"
                                 z3="0.530419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.479975"
                                 y3="-0.907271"
                                 z3="0.283384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.630523"
                                 y3="-0.46648"
                                 z3="-0.381657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.122409"
                                 y3="0.645947"
                                 z3="0.06235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.102112"
                                 y3="-0.415908"
                                 z3="-0.542895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.564669"
                                 y3="1.993613"
                                 z3="0.222421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.494698"
                                 y3="0.501677"
                                 z3="0.268341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.002815"
                                 y3="-1.689917"
                                 z3="-0.578841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.859422"
                                 y3="-0.723746"
                                 z3="0.774428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.225309"
                                 y3="-0.779361"
                                 z3="0.081303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.507546"
                                 y3="2.860642"
                                 z3="-1.066139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.353779"
                                 y3="-1.865356"
                                 z3="-0.368033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.410737"
                                 y3="0.565093"
                                 z3="-0.944815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.397371"
                                 y3="-1.172691"
                                 z3="-1.290089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.095664"
                                 y3="2.547567"
                                 z3="1.061197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.615022"
                                 y3="1.866755"
                                 z3="0.539388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.643864"
                                 y3="-2.504605"
                                 z3="-0.917532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.56466"
                                 y3="-1.716344"
                                 z3="1.151824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.622277"
                                 y3="0.028858"
                                 z3="1.55526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.987747"
                                 y3="3.842689"
                                 z3="-0.904795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.536222"
                                 y3="3.032061"
                                 z3="-1.383935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.024175"
                                 y3="2.359711"
                                 z3="-1.904609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.812204"
                                 y3="-2.842084"
                                 z3="-0.544508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.798951"
                                 y3="2.400388"
                                 z3="0.789408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.686032"
                                 y3="0.080557"
                                 z3="0.402235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13NO3/c1-2-7-9(13)8(12)3-4-10(7)5-6-11/h3-4,11,13H,2,5-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,13,9,6,10,5,11,8,4,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,12.1/rA:26OOO1NC3CCC3C3CC3CC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s5;s4;s2s6;s3s8;s7;s9s11;s6;s6;s7;s7;s9;s10;s10;s12;s12;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 7.036497 0.000000 2.759435 7.785734 0.000000 3.728555 3.799198 4.187215 0.000000 2.453162 4.684622 3.706021 1.414758 0.000000 4.989947 2.480765 5.664263 1.481260 2.538179 0.000000 2.945313 4.689249 4.977750 2.534029 1.521152 2.958924 0.000000 1.400764 5.951216 2.434478 2.424126 1.395143 3.799620 2.543418 0.000000 4.182231 4.528658 3.666962 1.391688 2.425219 2.460713 3.812145 2.783257 0.000000 5.660402 1.465795 6.361034 2.524027 3.357741 1.550361 3.599256 4.551500 3.310170 0.000000 2.417766 6.542265 1.277256 2.909983 2.540483 4.387288 3.936150 1.486551 2.490860 5.132057 0.000000 3.554754 5.523461 5.649664 3.399026 2.564216 3.681333 1.554152 3.369649 4.604945 4.665495 4.694118 0.000000 3.709494 5.820251 2.421359 2.427858 2.829866 3.751621 4.349795 2.455132 1.378522 4.512156 1.463164 5.127079 0.000000 5.091792 2.770668 6.194903 2.133179 2.727223 1.104153 2.609804 4.090012 3.323288 2.195045 4.934917 2.984360 4.517892 0.000000 5.790261 2.657451 6.090112 2.108492 3.389075 1.103720 3.958783 4.514468 2.556225 2.162700 4.837830 4.459750 3.924424 1.771803 0.000000 2.634258 5.415529 5.032504 3.384137 2.159030 3.921879 1.109224 2.709897 4.544854 4.292096 4.173196 2.189343 4.859781 3.648816 4.966561 0.000000 3.944474 3.801230 5.806871 2.694726 2.176374 2.572770 1.104447 3.406944 4.064203 2.883482 4.686141 2.189071 4.854467 2.128461 3.632807 1.744775 0.000000 5.274941 4.278205 4.582545 2.107438 3.387229 2.574781 4.641091 3.875239 1.093902 3.308003 3.493750 5.369036 2.168218 3.541982 2.233289 5.453471 4.708987 0.000000 5.902003 2.049651 6.160065 2.766697 3.740015 2.185671 4.315963 4.709411 3.096422 1.102072 4.996775 5.486336 4.205513 3.102345 2.507286 4.927991 3.757058 2.931391 0.000000 5.248506 2.143526 6.303291 2.822072 3.184788 2.206953 3.141730 4.339263 3.794691 1.110113 5.130775 4.400320 4.805842 2.565672 3.096823 3.601634 2.329038 4.055522 1.792153 0.000000 4.307495 5.899588 6.628305 4.355481 3.519513 4.416835 2.206511 4.324482 5.630025 5.212992 5.714846 1.105007 6.192950 3.573393 5.223938 2.517594 2.526550 6.356615 6.133448 4.823781 0.000000 3.082888 6.475008 5.192685 3.821733 2.820731 4.422290 2.206969 3.170416 4.819728 5.504091 4.418923 1.104459 5.068052 3.868246 5.127837 2.571514 3.112067 5.680212 6.212318 5.256824 1.791416 0.000000 4.286691 5.176551 5.978951 3.234455 2.849661 3.274183 2.206678 3.810344 4.383133 4.478066 4.935258 1.104930 5.085953 2.462602 3.839422 3.113427 2.562270 4.978004 5.322509 4.467381 1.788904 1.777075 0.000000 4.597792 6.527601 2.685213 3.411294 3.923015 4.605237 5.442579 3.455759 2.145357 5.296323 2.194794 6.178546 1.093296 5.440803 4.589476 5.938568 5.924008 2.507051 4.827191 5.684712 7.256426 6.069461 6.078947 0.000000 0.989973 6.904267 3.744664 3.936072 2.533273 4.992479 2.464476 1.992281 4.672131 5.609000 3.285422 2.995799 4.442343 4.908901 5.890698 1.919661 3.464461 5.739333 6.009986 5.075228 3.565984 2.591701 3.902489 5.409531 0.000000 7.162583 0.990013 8.226396 4.166640 4.853482 2.795780 4.547279 6.196506 5.107090 2.030255 6.972022 5.229220 6.392121 2.688175 3.110074 5.252794 3.555335 4.976341 2.879402 2.364577 5.435004 6.258890 4.891345 7.187852 6.898298 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1557223 0.5209196 0.3939167</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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 5460 NPrTT= 27807 LenC2= 5132 LenP2D= 17684.</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= 156 RedAO= T EigKep= 1.09D-03 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-630.006251303100</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.344829385396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.661421917705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.020278248932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.675448863536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.317510606530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297232357598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.326596984592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009086378062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.332415384481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005818399890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.333317822195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000902437714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.333630567510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000312745315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.333765372445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134804935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.333772410377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007037932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.333774878042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002467665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.333590597456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000184280585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.333590956469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000359013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.333590970306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.333591103074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.333591108549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.333591110591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.333591110670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.333591110689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.333591110677</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">-630.333591111</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.282476357449e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.113419304245e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.034418019624e+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=77016731.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93482 IEndB=       93482 NGot=   939524096 MDV=   864442234</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864442234 LenY=   864417457</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=  12246 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">2.79328344e+00 1.38934772e+00 -6.06862937e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021621665 -0.008930342 0.003748312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025815767 -0.015634282 -0.000817956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.073297733 -0.004624496 0.010678752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015620212 0.008897081 -0.005035345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031665849 0.005454150 0.004804930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006155915 -0.008203849 -0.001567237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002834092 -0.006623302 0.004919951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003304001 -0.031300456 -0.007749739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046641480 -0.008637240 -0.010795262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004738772 -0.002387217 0.007448525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035376759 0.001384985 -0.005071040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001250267 0.014669650 -0.008995342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025001492 0.026566735 0.011649330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002904992 0.009162747 0.000643308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001436415 -0.006277436 -0.000511065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005943390 0.001628274 0.005933128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006784207 -0.004113034 0.002064773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006859406 -0.004688946 -0.003005120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000406647 -0.004811613 -0.000108646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010783998 0.006766593 0.006636337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003425276 0.006971894 -0.001255329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005189138 0.000951246 -0.004121331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001787415 -0.003530258 -0.004972994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004010961 -0.003926728 -0.000371737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007229670 0.017350472 0.000130309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009931851 0.013885373 -0.004279511</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073297733</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014560767</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">-630.353092223733</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353109978540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017754807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353109792566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000185974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353110053234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353110104555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353110125580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353110126372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353110126429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353110126435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-630.353110126</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">6.273850206376e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.085336639433e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.020983379456e+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=77016731.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93482 IEndB=       93482 NGot=   939524096 MDV=   864442234</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864442234 LenY=   864417457</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=  12246 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="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                     <array dataType="xsd:string" dictRef="x:label" size="156">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="156">-18.795462 -18.789682 -18.704353 -14.078082 -9.975299 -9.969568 -9.967863 -9.966337 -9.958502 -9.956394 -9.943956 -9.917244 -9.902724 -0.976781 -0.957067 -0.919165 -0.896149 -0.755493 -0.743947 -0.690855 -0.682655 -0.613904 -0.605596 -0.586029 -0.544667 -0.518739 -0.490249 -0.487105 -0.450576 -0.437921 -0.429238 -0.418446 -0.408593 -0.400650 -0.383951 -0.364550 -0.361458 -0.355439 -0.341072 -0.337334 -0.324803 -0.324386 -0.305100 -0.301209 -0.293486 -0.251857 -0.226832 -0.176393 -0.166854 -0.054420 -0.039674 -0.000743 0.013784 0.054141 0.061221 0.072166 0.075820 0.091167 0.097309 0.106083 0.113561 0.114580 0.127619 0.132779 0.143722 0.150369 0.157547 0.162473 0.173253 0.185629 0.188176 0.216032 0.217950 0.227199 0.235802 0.246564 0.258028 0.265658 0.275821 0.287505 0.304426 0.310538 0.321420 0.331724 0.339379 0.345498 0.358048 0.366948 0.376941 0.384875 0.398894 0.407511 0.411919 0.424483 0.447141 0.455682 0.468246 0.472288 0.490408 0.501402 0.540691 0.551091 0.567660 0.597606 0.623540 0.631434 0.673333 0.680611 0.721180 0.742752 0.755583 0.804579 0.817537 0.829499 0.834840 0.841041 0.861895 0.888789 0.917226 0.926477 0.951691 0.954067 0.978153 1.001295 1.014379 1.041788 1.055576 1.064408 1.077944 1.095039 1.103802 1.128155 1.132452 1.145718 1.214707 1.231134 1.260355 1.358230 1.377493 1.467192 1.612054 1.728172 1.736700 22.318157 22.456446 22.504621 22.549820 22.573393 22.589545 22.625087 22.674630 22.717492 31.480863 41.447155 41.520884 41.600258</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="156">29.116525 29.119014 29.117861 22.046242 15.959739 15.957191 15.955152 15.956025 15.956167 15.955310 15.957399 15.957572 15.953610 2.540404 2.527934 1.916997 2.606941 1.564687 1.540506 1.615460 1.797483 1.589542 1.546592 1.583179 1.570633 1.544715 1.312351 1.514457 1.522454 1.239246 1.354983 1.078991 1.340762 1.426959 1.273869 1.412699 1.271161 1.251687 1.302582 1.464997 2.198879 1.627439 2.021320 2.202185 1.741044 2.231741 1.587640 1.981272 2.380915 1.975400 1.607795 1.504014 1.457828 1.545484 1.185603 1.407109 1.598364 1.929821 1.326395 1.552946 1.366198 1.491340 1.101110 1.258750 1.436696 1.277870 1.621307 1.350067 1.473599 1.663443 1.457233 1.628540 1.581170 1.284816 1.376559 1.308946 1.838471 1.913984 1.510657 1.894070 1.583064 1.633532 1.656329 1.809048 1.992978 1.726447 1.980138 2.378768 2.097816 1.944697 1.856236 2.424913 1.840768 2.281023 2.006083 1.648241 1.935667 2.411997 2.324175 1.941340 2.048683 1.810782 3.182290 2.196302 2.668016 2.552926 2.255485 2.376140 2.537641 2.669669 2.611811 2.714117 2.847486 2.479964 2.634905 2.896315 2.819777 2.856027 3.124730 3.062267 2.879367 2.775794 2.803349 2.885927 2.657287 2.747513 2.684694 2.697321 2.633235 2.621221 2.697286 2.807950 2.824486 2.630917 2.887484 2.923063 2.845298 2.945443 2.893648 3.889516 4.614120 5.175882 5.098857 57.408991 57.408031 57.402894 57.407833 57.386341 57.397158 57.380655 57.401620 57.386001 80.071797 105.852182 105.845262 105.842985</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.273850206376D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1558.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T18:32:10.000+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="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.363768 -0.402322 -0.227665 -0.150247 0.282555 -0.469278 -0.567005 -0.021915 -0.154944 -0.334519 0.114889 -0.659910 -0.339096 0.233769 0.260185 0.233297 0.241988 0.231587 0.246982 0.207886 0.229740 0.230262 0.226304 0.263991 0.349884 0.337349</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="44">-9.96957 -9.96786 -9.96634 -9.95850 -9.95639 -9.94396 -9.91724 -9.90272 -0.97678 -0.95707 -0.91916 -0.89615 -0.75549 -0.74395 -0.69086 -0.68266 -0.61390 -0.60560 -0.58603 -0.54467 -0.51874 -0.49025 -0.48711 -0.45058 -0.43792 -0.42924 -0.41845 -0.40859 -0.40065 -0.38395 -0.36455 -0.36146 -0.35544 -0.34107 -0.33733 -0.32480 -0.32439 -0.30510 -0.30121 -0.29349 -0.25186 -0.22683 -0.17639 -0.16685</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.05442 -0.03967 -0.00074 0.01378 0.05414 0.06122 0.07217 0.07582 0.09117 0.09731 0.10608 0.11356 0.11458 0.12762 0.13278 0.14372 0.15037 0.15755 0.16247 0.17325 0.18563 0.18818 0.21603 0.21795 0.22720 0.23580 0.24656 0.25803 0.26566 0.27582 0.28750 0.30443 0.31054 0.32142 0.33172 0.33938 0.34550 0.35805 0.36695 0.37694 0.38487 0.39889 0.40751 0.41192 0.42448 0.44714 0.45568 0.46825 0.47229 0.49041 0.50140 0.54069 0.55109 0.56766 0.59761 0.62354 0.63143 0.67333 0.68061 0.72118 0.74275 0.75558 0.80458 0.81754 0.82950 0.83484 0.84104 0.86189 0.88879 0.91723 0.92648 0.95169 0.95407 0.97815 1.00130 1.01438 1.04179 1.05558 1.06441 1.07794 1.09504 1.10380 1.12815 1.13245 1.14572 1.21471 1.23113 1.26036 1.35823 1.37749 1.46719 1.61205 1.72817 1.73670 22.31816 22.45645 22.50462 22.54982 22.57339 22.58955 22.62509 22.67463 22.71749 31.48086 41.44715 41.52088 41.60026</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="156">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="156">-18.79546 -18.78968 -18.70435 -14.07808 -9.97530 -9.96957 -9.96786 -9.96634 -9.95850 -9.95639 -9.94396 -9.91724 -9.90272 -0.97678 -0.95707 -0.91916 -0.89615 -0.75549 -0.74395 -0.69086 -0.68266 -0.61390 -0.60560 -0.58603 -0.54467 -0.51874 -0.49025 -0.48711 -0.45058 -0.43792 -0.42924 -0.41845 -0.40859 -0.40065 -0.38395 -0.36455 -0.36146 -0.35544 -0.34107 -0.33733 -0.32480 -0.32439 -0.30510 -0.30121 -0.29349 -0.25186 -0.22683 -0.17639 -0.16685 -0.05442 -0.03967 -0.00074 0.01378 0.05414 0.06122 0.07217 0.07582 0.09117 0.09731 0.10608 0.11356 0.11458 0.12762 0.13278 0.14372 0.15037 0.15755 0.16247 0.17325 0.18563 0.18818 0.21603 0.21795 0.22720 0.23580 0.24656 0.25803 0.26566 0.27582 0.28750 0.30443 0.31054 0.32142 0.33172 0.33938 0.34550 0.35805 0.36695 0.37694 0.38487 0.39889 0.40751 0.41192 0.42448 0.44714 0.45568 0.46825 0.47229 0.49041 0.50140 0.54069 0.55109 0.56766 0.59761 0.62354 0.63143 0.67333 0.68061 0.72118 0.74275 0.75558 0.80458 0.81754 0.82950 0.83484 0.84104 0.86189 0.88879 0.91723 0.92648 0.95169 0.95407 0.97815 1.00130 1.01438 1.04179 1.05558 1.06441 1.07794 1.09504 1.10380 1.12815 1.13245 1.14572 1.21471 1.23113 1.26036 1.35823 1.37749 1.46719 1.61205 1.72817 1.73670 22.31816 22.45645 22.50462 22.54982 22.57339 22.58955 22.62509 22.67463 22.71749 31.48086 41.44715 41.52088 41.60026</array>
                        <matrix cols="156"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="156">0.58056 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12372 0.00397 0.02113 0.01773 0.02421 -0.00577 -0.00824 0.02000 0.00924 0.00292 -0.01814 0.01036 0.00662 0.01033 0.00523 -0.00032 -0.00352 0.01223 -0.00192 -0.00136 -0.00727 0.00411 0.00411 -0.00182 -0.00535 0.01034 -0.01068 0.03308 -0.00986 0.01733 0.03074 -0.00064 0.00095 -0.00001 0.00017 0.00013 0.00173 0.00257 0.01385 -0.03917 0.01999 0.01443 0.00266 -0.01106 0.00787 -0.01238 0.01597 -0.00407 0.01309 0.00579 0.00150 -0.01803 0.01147 -0.01464 -0.00520 -0.00874 -0.01498 0.01127 -0.00493 0.00796 0.00601 0.01189 0.00351 0.00981 0.01134 0.01194 -0.00477 0.01195 -0.00296 -0.00300 -0.00466 0.00407 0.00508 -0.00943 -0.00149 0.01115 0.00709 -0.00347 0.00138 0.00280 -0.00051 -0.00361 0.00648 -0.00757 -0.00213 -0.00470 -0.00201 -0.00360 -0.00015 -0.01428 0.00019 0.00237 0.00372 0.00749 0.00893 -0.00308 -0.00973 0.00158 -0.00099 -0.00043 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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="156">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|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="156">1.13234 0.85937 0.95394 0.89940 1.16161 0.99700 1.28752 0.38223 0.20276 0.49767 1.13237 0.85948 0.94890 0.90599 0.99434 1.09960 1.33863 0.28019 0.32739 0.53476 1.13254 0.85916 0.97485 0.86547 1.02612 1.31023 1.02664 0.23174 0.45252 0.37881 1.15915 0.83111 0.82251 0.71537 0.96384 0.99247 1.13155 0.08452 0.07056 0.37854 1.17429 0.81410 0.74630 0.30969 0.89325 0.83648 0.85596 -0.06933 -0.05128 0.21404 1.17433 0.81417 0.73742 0.64642 0.75195 0.97023 0.91712 0.06797 0.21339 0.13250 1.17424 0.81422 0.71826 0.68125 0.91932 0.86755 0.89107 0.21767 0.11234 0.13625 1.17441 0.81388 0.76118 0.41588 0.88105 0.83072 0.82562 0.06084 0.03086 0.21030 1.17438 0.81413 0.76319 0.44227 0.94758 0.83274 0.81636 0.07622 0.08002 0.23553 1.17443 0.81426 0.74673 0.59526 0.70349 0.97704 0.89830 0.03784 0.26504 0.10980 1.17449 0.81398 0.78139 0.29058 0.86457 0.89446 0.76164 0.05530 0.05809 0.17399 1.17426 0.81438 0.72556 0.68419 0.93087 0.89986 0.86941 0.23450 0.18103 0.13557 1.17435 0.81407 0.74796 0.55219 0.90087 0.92863 0.80040 -0.01295 0.16624 0.23905 0.51573 0.25410 0.51138 0.24286 0.51354 0.27221 0.51591 0.25209 0.51490 0.25089 0.51503 0.24063 0.51437 0.28221 0.50997 0.26393 0.50915 0.25402 0.51035 0.26788 0.50891 0.24162 0.48751 0.17018 0.48957 0.16840</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.373838 -0.421645 -0.258075 -0.149644 0.276513 -0.425503 -0.532172 -0.004727 -0.182435 -0.322187 0.131504 -0.649634 -0.310799 0.230169 0.245753 0.214249 0.232007 0.234209 0.244340 0.203419 0.226093 0.236828 0.221771 0.249469 0.342307 0.342028</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">3.14960047e+00 1.48660809e+00 -4.43700944e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">8.0055 3.7786 -1.1278</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.9240</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.5652 -67.0078 -78.1928</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9707 1.0719 3.9456</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.9766 16.5808 5.3958 3.9707 1.0719 3.9456</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">68.5265 -1.4838 5.7099 -14.0764 51.1644 -18.9780 -4.5294 -1.9649 0.1192 2.3362</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2652.9638 -994.1239 -261.9373 176.8844 2.6335 2.4630 49.5148 -8.0327 18.9211 -592.1114 -423.1185 -221.7530 34.6444 -8.0275 2.6051</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">-630.3531101</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.02E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.743E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-16.3390461,12.3274112,4.0116349,2.9521274,0.7969476,2.9334299</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H13N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.1496005 1.4866081 -0.4437009</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.31603802"
                        y3="1.56583212"
                        z3="0.66218896">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000080871 0.000119048 -0.000028264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000035243 0.000012088 0.000072982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000051746 -0.000019221 0.000035905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000095554 0.000027468 -0.000036313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000038644 -0.000013036 -0.000010669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000148973 0.000005442 0.000022346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000029240 -0.000041301 0.000053906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010123 -0.000118063 0.000039373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007764 0.000024749 0.000046484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000091127 0.000001376 -0.000016302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000154717 0.000121040 -0.000067405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000012825 0.000023823 -0.000028585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000071796 -0.000097687 -0.000018826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000023971 -0.000007241 -0.000007099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013686 0.000006531 0.000000202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000026492 -0.000002426 0.000000183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008893 0.000025285 -0.000007646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001295 0.000007644 -0.000028096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004503 0.000006507 -0.000029525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000030357 -0.000022819 -0.000005658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004310 -0.000009082 0.000013578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000018406 0.000000863 0.000012201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005098 -0.000003473 0.000027488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000047646 0.000013263 -0.000016358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000015266 -0.000043492 0.000018633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000022143 -0.000017284 -0.000042535</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.30137873"
                        y3="-0.82262459"
                        z3="0.53041942"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.47997496"
                        y3="-0.90727107"
                        z3="0.28338403"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.63052262"
                        y3="-0.46647982"
                        z3="-0.38165708"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.12240867"
                        y3="0.64594681"
                        z3="0.06235028"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.10211229"
                        y3="-0.41590837"
                        z3="-0.54289471"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.56466927"
                        y3="1.99361274"
                        z3="0.22242051"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.49469825"
                        y3="0.5016771"
                        z3="0.26834114"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.00281504"
                        y3="-1.68991696"
                        z3="-0.57884148"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.85942205"
                        y3="-0.72374632"
                        z3="0.77442768"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.22530909"
                        y3="-0.77936143"
                        z3="0.08130303"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.50754579"
                        y3="2.86064205"
                        z3="-1.06613882"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.35377941"
                        y3="-1.86535573"
                        z3="-0.36803252"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.41073718"
                        y3="0.56509294"
                        z3="-0.94481538"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.39737101"
                        y3="-1.17269127"
                        z3="-1.29008906"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.09566384"
                        y3="2.54756738"
                        z3="1.06119735"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.6150225"
                        y3="1.86675476"
                        z3="0.53938822"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.64386364"
                        y3="-2.50460537"
                        z3="-0.91753217"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.56466034"
                        y3="-1.71634423"
                        z3="1.15182397"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.6222766"
                        y3="0.02885811"
                        z3="1.55525974"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.98774704"
                        y3="3.84268856"
                        z3="-0.90479503"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.53622156"
                        y3="3.03206134"
                        z3="-1.38393454"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.0241754"
                        y3="2.3597107"
                        z3="-1.90460859"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.81220387"
                        y3="-2.84208437"
                        z3="-0.54450759"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.79895102"
                        y3="2.40038795"
                        z3="0.78940767"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.68603157"
                        y3="0.08055698"
                        z3="0.40223495"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.10119999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13NO3/c1-2-7-9(13)8(12)3-4-10(7)5-6-11/h3-4,11,13H,2,5-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,13,9,6,10,5,11,8,4,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,12.1/rA:26OOO1NC3CCC3C3CC3CC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s5;s4;s2s6;s3s8;s7;s9s11;s6;s6;s7;s7;s9;s10;s10;s12;s12;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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000086379</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H13NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.31604"
                        y3="1.56583"
                        z3="0.66219"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.30138"
                        y3="-0.82263"
                        z3="0.53042"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.47998"
                        y3="-0.90727"
                        z3="0.28338"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.63052"
                        y3="-0.46648"
                        z3="-0.38166"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.12241"
                        y3="0.64595"
                        z3="0.06235"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.10211"
                        y3="-0.41591"
                        z3="-0.5429"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.56467"
                        y3="1.99361"
                        z3="0.22242"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.4947"
                        y3="0.50168"
                        z3="0.26834"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.00282"
                        y3="-1.68992"
                        z3="-0.57884"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.85942"
                        y3="-0.72375"
                        z3="0.77443"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.22531"
                        y3="-0.77936"
                        z3="0.0813"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.50755"
                        y3="2.86064"
                        z3="-1.06614"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.35378"
                        y3="-1.86536"
                        z3="-0.36803"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.41074"
                        y3="0.56509"
                        z3="-0.94482"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.39737"
                        y3="-1.17269"
                        z3="-1.29009"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.09566"
                        y3="2.54757"
                        z3="1.0612"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.61502"
                        y3="1.86676"
                        z3="0.53939"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.64386"
                        y3="-2.50461"
                        z3="-0.91753"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.56466"
                        y3="-1.71634"
                        z3="1.15182"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.62228"
                        y3="0.02886"
                        z3="1.55526"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.98775"
                        y3="3.84269"
                        z3="-0.9048"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.53622"
                        y3="3.03206"
                        z3="-1.38394"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.02418"
                        y3="2.35971"
                        z3="-1.90461"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.8122"
                        y3="-2.84208"
                        z3="-0.54451"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.79895"
                        y3="2.40039"
                        z3="0.78941"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.68603"
                        y3="0.08056"
                        z3="0.40224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 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/C9H13NO3/c1-2-7-9(13)8(12)3-4-10(7)5-6-11/h3-4,11,13H,2,5-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,13,9,6,10,5,11,8,4,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,12.1/rA:26OOO1NC3CCC3C3CC3CC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s5;s4;s2s6;s3s8;s7;s9s11;s6;s6;s7;s7;s9;s10;s10;s12;s12;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-19333.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=000086379-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=31GB</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">000086379</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000196 0.000056 0.035929 0.009129</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">-3.011988e-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">806.6151172199</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.316038"
                                 y3="1.565832"
                                 z3="0.662189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.301379"
                                 y3="-0.822625"
                                 z3="0.530419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.479975"
                                 y3="-0.907271"
                                 z3="0.283384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.630523"
                                 y3="-0.46648"
                                 z3="-0.381657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.122409"
                                 y3="0.645947"
                                 z3="0.06235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.102112"
                                 y3="-0.415908"
                                 z3="-0.542895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.564669"
                                 y3="1.993613"
                                 z3="0.222421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.494698"
                                 y3="0.501677"
                                 z3="0.268341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.002815"
                                 y3="-1.689917"
                                 z3="-0.578841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.859422"
                                 y3="-0.723746"
                                 z3="0.774428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.225309"
                                 y3="-0.779361"
                                 z3="0.081303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.507546"
                                 y3="2.860642"
                                 z3="-1.066139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.353779"
                                 y3="-1.865356"
                                 z3="-0.368033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.410737"
                                 y3="0.565093"
                                 z3="-0.944815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.397371"
                                 y3="-1.172691"
                                 z3="-1.290089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.095664"
                                 y3="2.547567"
                                 z3="1.061197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.615022"
                                 y3="1.866755"
                                 z3="0.539388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.643864"
                                 y3="-2.504605"
                                 z3="-0.917532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.56466"
                                 y3="-1.716344"
                                 z3="1.151824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.622277"
                                 y3="0.028858"
                                 z3="1.55526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.987747"
                                 y3="3.842689"
                                 z3="-0.904795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.536222"
                                 y3="3.032061"
                                 z3="-1.383935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.024175"
                                 y3="2.359711"
                                 z3="-1.904609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.812204"
                                 y3="-2.842084"
                                 z3="-0.544508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.798951"
                                 y3="2.400388"
                                 z3="0.789408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.686032"
                                 y3="0.080557"
                                 z3="0.402235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13NO3/c1-2-7-9(13)8(12)3-4-10(7)5-6-11/h3-4,11,13H,2,5-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,13,9,6,10,5,11,8,4,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,12.1/rA:26OOO1NC3CCC3C3CC3CC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s5;s4;s2s6;s3s8;s7;s9s11;s6;s6;s7;s7;s9;s10;s10;s12;s12;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 7.036498 0.000000 2.759435 7.785734 0.000000 3.728556 3.799198 4.187215 0.000000 2.453162 4.684623 3.706021 1.414759 0.000000 4.989947 2.480765 5.664263 1.481259 2.538179 0.000000 2.945312 4.689249 4.977749 2.534029 1.521152 2.958924 0.000000 1.400765 5.951216 2.434478 2.424127 1.395143 3.799619 2.543418 0.000000 4.182231 4.528658 3.666962 1.391688 2.425219 2.460713 3.812145 2.783256 0.000000 5.660402 1.465796 6.361035 2.524026 3.357742 1.550362 3.599256 4.551499 3.310170 0.000000 2.417766 6.542265 1.277257 2.909983 2.540482 4.387288 3.936150 1.486551 2.490860 5.132057 0.000000 3.554754 5.523461 5.649664 3.399026 2.564216 3.681332 1.554152 3.369649 4.604945 4.665495 4.694118 0.000000 3.709495 5.820251 2.421359 2.427858 2.829866 3.751621 4.349795 2.455132 1.378522 4.512156 1.463165 5.127079 0.000000 5.091792 2.770668 6.194902 2.133179 2.727223 1.104152 2.609804 4.090011 3.323288 2.195045 4.934916 2.984359 4.517891 0.000000 5.790261 2.657450 6.090112 2.108491 3.389075 1.103720 3.958783 4.514467 2.556226 2.162700 4.837830 4.459750 3.924423 1.771803 0.000000 2.634258 5.415529 5.032504 3.384137 2.159030 3.921878 1.109223 2.709896 4.544854 4.292095 4.173195 2.189343 4.859781 3.648815 4.966560 0.000000 3.944473 3.801231 5.806871 2.694726 2.176374 2.572770 1.104447 3.406943 4.064203 2.883482 4.686141 2.189071 4.854466 2.128461 3.632807 1.744775 0.000000 5.274940 4.278205 4.582545 2.107438 3.387229 2.574781 4.641091 3.875239 1.093902 3.308003 3.493750 5.369035 2.168217 3.541981 2.233289 5.453470 4.708986 0.000000 5.902003 2.049651 6.160065 2.766697 3.740015 2.185671 4.315963 4.709410 3.096422 1.102072 4.996774 5.486336 4.205512 3.102345 2.507286 4.927991 3.757059 2.931390 0.000000 5.248506 2.143527 6.303292 2.822072 3.184789 2.206953 3.141731 4.339263 3.794691 1.110112 5.130775 4.400321 4.805843 2.565672 3.096823 3.601634 2.329039 4.055521 1.792152 0.000000 4.307495 5.899589 6.628305 4.355482 3.519513 4.416835 2.206511 4.324482 5.630026 5.212992 5.714846 1.105007 6.192950 3.573393 5.223938 2.517594 2.526550 6.356615 6.133448 4.823781 0.000000 3.082888 6.475009 5.192684 3.821733 2.820731 4.422290 2.206970 3.170416 4.819728 5.504091 4.418922 1.104459 5.068052 3.868246 5.127837 2.571514 3.112067 5.680212 6.212318 5.256825 1.791417 0.000000 4.286691 5.176552 5.978951 3.234455 2.849661 3.274183 2.206679 3.810344 4.383133 4.478066 4.935257 1.104930 5.085953 2.462603 3.839423 3.113427 2.562270 4.978004 5.322509 4.467382 1.788904 1.777075 0.000000 4.597792 6.527601 2.685213 3.411294 3.923015 4.605236 5.442579 3.455759 2.145357 5.296323 2.194794 6.178545 1.093295 5.440802 4.589476 5.938568 5.924008 2.507052 4.827191 5.684712 7.256426 6.069460 6.078947 0.000000 0.989973 6.904268 3.744664 3.936073 2.533273 4.992479 2.464476 1.992281 4.672131 5.609000 3.285422 2.995800 4.442344 4.908901 5.890698 1.919661 3.464460 5.739333 6.009986 5.075228 3.565984 2.591701 3.902489 5.409530 0.000000 7.162583 0.990014 8.226397 4.166640 4.853483 2.795781 4.547279 6.196507 5.107091 2.030255 6.972022 5.229220 6.392121 2.688175 3.110074 5.252794 3.555336 4.976341 2.879402 2.364577 5.435005 6.258891 4.891346 7.187853 6.898299 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H13NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.520863"
                                 y3="1.326835"
                                 z3="-0.721422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.221269"
                                 y3="-0.674039"
                                 z3="-0.492371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.543491"
                                 y3="-1.193204"
                                 z3="-0.254398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.532815"
                                 y3="-0.494866"
                                 z3="0.400443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.28061"
                                 y3="0.555942"
                                 z3="-0.085029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.998546"
                                 y3="-0.354639"
                                 z3="0.561994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.329211"
                                 y3="1.933881"
                                 z3="-0.293123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.641707"
                                 y3="0.326266"
                                 z3="-0.287731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.030559"
                                 y3="-1.744448"
                                 z3="0.641173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.776913"
                                 y3="-0.666477"
                                 z3="-0.742047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.298881"
                                 y3="-0.9867"
                                 z3="-0.055187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.218163"
                                 y3="2.84251"
                                 z3="0.962844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.368574"
                                 y3="-2.004181"
                                 z3="0.434828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.24937"
                                 y3="0.656325"
                                 z3="0.928316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.333702"
                                 y3="-1.065692"
                                 z3="1.336766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.16753"
                                 y3="2.429334"
                                 z3="-1.15228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.386222"
                                 y3="1.855683"
                                 z3="-0.60363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.660218"
                                 y3="-2.508086"
                                 z3="1.010369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.540501"
                                 y3="-1.687329"
                                 z3="-1.083417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.500137"
                                 y3="0.042498"
                                 z3="-1.550192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.642262"
                                 y3="3.843825"
                                 z3="0.766504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.834814"
                                 y3="2.965573"
                                 z3="1.272563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.759433"
                                 y3="2.402663"
                                 z3="1.819833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.77129"
                                 y3="-2.998397"
                                 z3="0.646129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.051665"
                                 y3="2.184341"
                                 z3="-0.878219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.553417"
                                 y3="0.253668"
                                 z3="-0.396645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13NO3/c1-2-7-9(13)8(12)3-4-10(7)5-6-11/h3-4,11,13H,2,5-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,13,9,6,10,5,11,8,4,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,12.1/rA:26OOO1NC3CCC3C3CC3CC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s5;s4;s2s6;s3s8;s7;s9s11;s6;s6;s7;s7;s9;s10;s10;s12;s12;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">1.1557223 0.5209196 0.3939167</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= 5460 NPrTT= 27807 LenC2= 5132 LenP2D= 17684.</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= 156 RedAO= T EigKep= 1.09D-03 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-630.027650223748</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.996278820932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.031371402816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.012323057448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016044236516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.856119634036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.156203423411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.337666151858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.481546517822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.338850366753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001184214895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.351318477295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012468110542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353032664795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001714187500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353218191722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000185526927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353265071344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046879622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353267042358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001971014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353131686567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000135355791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353130479446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001207121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353132116128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001636682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353132150839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353132240951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353132244051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353132244282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353132244299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.353132244300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-630.353132244</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.273849333152e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.085336465804e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.020983283024e+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=77017303.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       94054 IEndB=       94054 NGot=  4160749568 MDV=  4085667134</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4085667134 LenY=  4085642357</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=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4160749148 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=76930961.</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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 6.47D-15 1.23D-09 XBig12= 4.86D+02 1.78D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 3.30D+02 3.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 1.08D+00 7.90D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 3.56D-04 2.40D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 4.45D-08 3.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 4.04D-12 2.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 9.17D-16 2.71D-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 366 with 81 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 117.33 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">157.052 -10.414 122.219 -9.839 -7.054 72.723</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">364.094 -30.357 206.526 -41.332 -18.976 118.559</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">PT795.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T18:33:56.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-18.79546 -18.78968 -18.70436 -14.07808 -9.97530 -9.96956 -9.96787 -9.96634 -9.95851 -9.95640 -9.94396 -9.91724 -9.90273 -0.97678 -0.95706 -0.91917 -0.89615 -0.75549 -0.74395 -0.69086 -0.68266 -0.61390 -0.60560 -0.58603 -0.54467 -0.51874 -0.49025 -0.48710 -0.45058 -0.43792 -0.42924 -0.41844 -0.40859 -0.40065 -0.38395 -0.36455 -0.36146 -0.35544 -0.34107 -0.33733 -0.32480 -0.32439 -0.30510 -0.30121 -0.29349 -0.25185 -0.22683 -0.17640 -0.16686</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.05442 -0.03968 -0.00074 0.01379 0.05415 0.06123 0.07217 0.07582 0.09117 0.09731 0.10608 0.11357 0.11458 0.12762 0.13278 0.14372 0.15037 0.15754 0.16247 0.17326 0.18563 0.18818 0.21604 0.21796 0.22719 0.23581 0.24656 0.25803 0.26566 0.27582 0.28750 0.30444 0.31053 0.32142 0.33172 0.33937 0.34550 0.35805 0.36696 0.37694 0.38487 0.39889 0.40752 0.41190 0.42449 0.44714 0.45570 0.46825 0.47230 0.49041 0.50141 0.54069 0.55108 0.56765 0.59759 0.62353 0.63143 0.67333 0.68060 0.72119 0.74275 0.75558 0.80458 0.81754 0.82950 0.83483 0.84105 0.86189 0.88879 0.91722 0.92648 0.95169 0.95407 0.97816 1.00130 1.01437 1.04178 1.05555 1.06441 1.07793 1.09504 1.10380 1.12815 1.13245 1.14571 1.21469 1.23113 1.26036 1.35822 1.37751 1.46721 1.61206 1.72818 1.73671 22.31815 22.45645 22.50461 22.54983 22.57340 22.58954 22.62508 22.67463 22.71749 31.48086 41.44716 41.52089 41.60025</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.373814 -0.421655 -0.258066 -0.149639 0.276419 -0.425331 -0.532149 -0.004710 -0.182541 -0.322189 0.131492 -0.649596 -0.310795 0.230128 0.245726 0.214259 0.232015 0.234193 0.244328 0.203412 0.226086 0.236834 0.221770 0.249493 0.342307 0.342025</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">-0.031507 -0.079631 -0.258066 -0.149639 0.276419 0.050523 -0.085876 -0.004710 0.051653 0.125551 0.131492 0.035094 -0.061302</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">-3.05817839e+00 1.67879825e+00 3.93902873e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.57051572e+02 -1.04137791e+01 1.22218840e+02 -9.83932792e+00 -7.05418856e+00 7.27231790e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
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</module>
