<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228589</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.90133"
                        y3="1.12235"
                        z3="0.7216"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.20321"
                        y3="0.2014"
                        z3="-1.23332"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.8515"
                        y3="2.41345"
                        z3="-0.10059"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.00191"
                        y3="-1.74246"
                        z3="2.35301"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.28993"
                        y3="0.27882"
                        z3="0.72487"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.47383"
                        y3="0.05766"
                        z3="-0.22693"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.9965"
                        y3="0.49568"
                        z3="-0.08215"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.09631"
                        y3="1.37414"
                        z3="-0.66825"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.23459"
                        y3="1.41071"
                        z3="0.17547"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.02531"
                        y3="1.27998"
                        z3="-1.83748"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.11975"
                        y3="-0.85147"
                        z3="1.62902"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.05859"
                        y3="0.1434"
                        z3="0.14331"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.47662"
                        y3="1.22044"
                        z3="1.33994"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.25698"
                        y3="-0.56329"
                        z3="0.25948"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.14677"
                        y3="-0.53305"
                        z3="-1.11429"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.59385"
                        y3="2.1522"
                        z3="0.9136"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.11003"
                        y3="1.87081"
                        z3="-0.8205"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.46644"
                        y3="1.1419"
                        z3="-2.77651"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.61074"
                        y3="2.20643"
                        z3="-1.95558"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.7364"
                        y3="0.44864"
                        z3="-1.75925"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.10831"
                        y3="0.35331"
                        z3="-0.09686"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.68386"
                        y3="-0.56246"
                        z3="-0.6133"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.03809"
                        y3="-0.37838"
                        z3="1.11011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
               </bondArray>
               <formula concise="C8H11NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.09049999999996</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/C8H11NO3/c1-3-12-8(11)7(5-9)4-6(2)10/h7H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,6,11,8,5,7,4,3,2,1/CRV:5.2,6.3,8.3,9.1,10.1,11.1/rA:23OO1O1N1CCC3C3CCC2CHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s3s6;s1;s8;s4s5;s9;s5;s6;s6;s9;s9;s10;s10;s10;s12;s12;s12;/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-28055.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=000228589.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000228589</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 4 5 5 5 5 6 6 6 8 9 9 9 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">7 9 7 8 11 6 7 11 13 8 14 15 10 12 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.3629 1.4694 1.206 1.2093 1.1545 1.5351 1.534 1.4574 1.1401 1.5216 1.1115 1.115 1.4963 1.512 1.1062 1.1041 1.1015 1.1023 1.0968 1.0971 1.1005 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">7 6 6 6 7 7 11 5 5 5 8 8 14 1 1 2 3 3 6 1 1 1 12 12 16 8 8 8 18 18 19 9 9 9 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">9 7 11 13 11 13 13 8 14 15 14 15 15 2 5 5 6 10 10 12 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">118.2588 109.9337 111.2836 109.0988 109.7605 107.7208 108.9643 111.7578 110.6431 110.0923 108.7847 110.3361 105.0083 124.1473 108.1496 127.69 121.6424 123.1326 115.2244 109.75 100.2657 108.3415 113.5173 113.0521 111.0516 111.0417 111.1355 113.2348 106.4695 107.1424 107.481 111.4523 111.509 111.6626 107.3386 107.5369 107.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A38 A39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.7051</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6329</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">9 9 7 7 7 7 7 7 11 11 11 13 13 13 6 6 11 11 13 13 5 5 14 14 15 15 3 3 3 6 6 6 1 1 1 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">7 7 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">2 5 12 16 17 8 14 15 8 14 15 8 14 15 1 2 1 2 1 2 3 10 3 10 3 10 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">2.671 -178.555 76.3156 -163.9561 -47.5562 86.1776 -152.4323 -36.808 -152.0036 -30.6135 85.0108 -31.7407 89.6494 -154.7263 -159.6821 19.0357 77.5962 -103.686 -40.9135 137.8043 14.5079 -165.7675 -107.9512 71.7734 137.3548 -42.9206 -105.5088 12.8104 133.9046 74.7712 -166.9096 -45.8154 170.3238 -69.7407 50.0304 59.0548 178.9904 -61.2385 -68.6019 51.3337 171.1047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4465 NPrTT= 22863 LenC2= 4172 LenP2D= 14348.</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= 142 RedAO= T EigKep= 3.00D-03 NBF= 142</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 112</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="63">0.00078 0.00187 0.00508 0.00578 0.00715 0.00796 0.02298 0.02575 0.03952 0.04116 0.04897 0.05149 0.05349 0.05386 0.05665 0.05684 0.05876 0.07200 0.07567 0.07752 0.08071 0.09136 0.09642 0.11648 0.12784 0.13754 0.15383 0.15971 0.16002 0.16049 0.16105 0.16403 0.19236 0.21915 0.22333 0.23214 0.24052 0.24851 0.24957 0.25530 0.27009 0.29042 0.29089 0.30328 0.30528 0.31030 0.32025 0.32482 0.32756 0.33020 0.33239 0.33440 0.33536 0.33704 0.33889 0.33989 0.34225 0.36163 0.37305 0.52381 0.81288 1.01177 1.27373</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.73674715D-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">0.00266790 0.00000459 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000389 0.00000036 0.00000036</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="102">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="102">2.60425 2.84000 2.36232 2.37952 2.25457 2.92157 2.92807 2.78352 2.09637 2.90503 2.09436 2.08532 2.86520 2.89097 2.08019 2.08628 2.09347 2.08012 2.08841 2.08941 2.08392 2.08468 2.04287 1.92170 1.95878 1.89334 1.93336 1.85156 1.90142 1.93887 1.91664 1.93445 1.88071 1.91940 1.87180 2.18682 1.92097 2.17517 2.11013 2.14129 2.03174 1.92816 1.79943 1.88929 1.96154 1.95235 1.92603 1.89317 1.93156 1.94732 1.89736 1.86846 1.92397 1.91029 1.93788 1.93565 1.88696 1.88948 1.90229 3.15344 3.15481 0.04672 -3.11706 1.46574 -2.71806 -0.67744 1.25517 -2.94926 -0.88428 -2.86571 -0.78696 1.27803 -0.76396 1.31480 -2.90340 -3.03846 0.08113 1.06774 -2.09586 -0.99319 2.12640 0.35890 -2.78828 -1.74127 1.39473 2.50702 -0.64016 -1.80339 0.27663 2.42584 1.34390 -2.85926 -0.71005 3.04805 -1.15331 0.96449 1.04881 3.13064 -1.03475 -1.12919 0.95263 3.07043</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="102">-0.00010 0.00001 -0.00002 -0.00004 -0.00014 -0.00002 -0.00002 -0.00008 0.00000 -0.00003 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00008 -0.00004 0.00003 0.00013 -0.00003 -0.00002 -0.00004 0.00001 0.00004 0.00004 -0.00001 -0.00003 0.00002 0.00004 -0.00006 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00007 -0.00004 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00006 -0.00003 -0.00004 0.00003 0.00005 0.00005 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="102">-0.00010 -0.00002 -0.00015 -0.00013 -0.00020 -0.00005 -0.00001 -0.00015 0.00004 -0.00002 -0.00018 0.00021 0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00013 -0.00005 0.00001 0.00020 0.00043 -0.00045 -0.00017 0.00010 0.00047 -0.00017 0.00076 -0.00068 -0.00046 -0.00009 0.00011 -0.00002 0.00023 -0.00030 0.00007 0.00030 -0.00024 -0.00005 -0.00017 0.00001 0.00012 0.00059 -0.00029 0.00013 -0.00020 0.00001 -0.00023 0.00027 -0.00008 -0.00014 -0.00003 -0.00007 0.00005 0.00096 0.00010 -0.00110 -0.00100 -0.00074 -0.00092 -0.00092 0.00020 0.00151 0.00113 0.00072 0.00203 0.00165 0.00065 0.00196 0.00158 0.00239 0.00249 0.00212 0.00222 0.00235 0.00245 -0.00422 -0.00338 -0.00534 -0.00451 -0.00485 -0.00401 -0.00128 -0.00132 -0.00173 -0.00213 -0.00217 -0.00258 -0.00075 -0.00066 -0.00075 -0.00055 -0.00046 -0.00054 -0.00059 -0.00050 -0.00059</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="102">-0.00010 0.00002 0.00011 0.00007 0.00005 -0.00007 -0.00008 -0.00015 0.00007 -0.00010 0.00004 -0.00004 0.00002 0.00003 0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00004 0.00003 0.00003 -0.00002 -0.00011 0.00009 -0.00036 0.00063 -0.00026 -0.00003 -0.00016 -0.00003 0.00019 -0.00004 -0.00001 0.00004 0.00013 0.00005 -0.00018 -0.00007 0.00005 0.00002 -0.00007 0.00005 -0.00015 0.00005 0.00000 0.00011 0.00010 -0.00015 0.00004 0.00004 0.00000 -0.00003 -0.00029 0.00015 -0.00002 0.00006 -0.00002 0.00012 -0.00043 -0.00034 -0.00054 -0.00044 -0.00015 -0.00010 -0.00002 0.00040 0.00023 0.00038 0.00120 0.00103 0.00118 0.00097 0.00081 0.00096 -0.00139 -0.00129 -0.00187 -0.00177 -0.00202 -0.00192 0.00091 0.00066 0.00106 0.00081 0.00104 0.00079 -0.00075 -0.00072 -0.00083 -0.00050 -0.00047 -0.00058 -0.00022 -0.00023 0.00000 -0.00027 -0.00029 -0.00005 -0.00045 -0.00047 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="102">-0.00020 0.00000 -0.00004 -0.00006 -0.00015 -0.00012 -0.00009 -0.00029 0.00011 -0.00013 -0.00014 0.00017 0.00004 0.00005 0.00001 -0.00003 -0.00005 0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00010 -0.00016 0.00009 -0.00016 0.00106 -0.00071 -0.00020 -0.00006 0.00045 0.00002 0.00072 -0.00069 -0.00042 0.00004 0.00016 -0.00020 0.00016 -0.00025 0.00009 0.00024 -0.00018 -0.00020 -0.00012 0.00002 0.00023 0.00070 -0.00044 0.00017 -0.00015 0.00000 -0.00025 -0.00002 0.00007 -0.00016 0.00003 -0.00009 0.00017 0.00053 -0.00024 -0.00163 -0.00144 -0.00089 -0.00102 -0.00093 0.00059 0.00174 0.00151 0.00192 0.00306 0.00283 0.00162 0.00277 0.00254 0.00101 0.00120 0.00025 0.00045 0.00034 0.00053 -0.00331 -0.00272 -0.00428 -0.00369 -0.00381 -0.00322 -0.00203 -0.00204 -0.00256 -0.00263 -0.00265 -0.00317 -0.00097 -0.00090 -0.00074 -0.00082 -0.00075 -0.00059 -0.00104 -0.00097 -0.00082</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="102">2.60405 2.84000 2.36228 2.37946 2.25442 2.92145 2.92799 2.78323 2.09648 2.90490 2.09423 2.08549 2.86523 2.89102 2.08021 2.08625 2.09342 2.08014 2.08846 2.08937 2.08390 2.08470 2.04298 1.92153 1.95888 1.89318 1.93442 1.85086 1.90122 1.93881 1.91709 1.93447 1.88143 1.91871 1.87137 2.18686 1.92113 2.17497 2.11029 2.14104 2.03183 1.92840 1.79924 1.88909 1.96142 1.95236 1.92626 1.89386 1.93112 1.94750 1.89720 1.86846 1.92372 1.91027 1.93795 1.93549 1.88699 1.88939 1.90246 3.15397 3.15457 0.04508 -3.11850 1.46485 -2.71908 -0.67837 1.25576 -2.94752 -0.88277 -2.86380 -0.78389 1.28086 -0.76233 1.31757 -2.90086 -3.03745 0.08233 1.06799 -2.09541 -0.99285 2.12693 0.35559 -2.79100 -1.74555 1.39104 2.50321 -0.64338 -1.80542 0.27458 2.42327 1.34127 -2.86191 -0.71322 3.04709 -1.15420 0.96375 1.04799 3.12989 -1.03535 -1.13024 0.95166 3.06961</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">0.000145 0.000034 0.008855 0.002668</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">-4.991486e-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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 4 5 5 5 5 6 6 6 8 9 9 9 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">7 9 7 8 11 6 7 11 13 8 14 15 10 12 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.3781 1.5029 1.2501 1.2592 1.1931 1.546 1.5495 1.473 1.1093 1.5373 1.1083 1.1035 1.5162 1.5298 1.1008 1.104 1.1078 1.1008 1.1051 1.1057 1.1028 1.1032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-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 =    0.0|-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 =    0.0|-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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">7 6 6 6 7 7 11 5 5 5 8 8 14 1 1 2 3 3 6 1 1 1 12 12 16 8 8 8 18 18 19 9 9 9 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">9 7 11 13 11 13 13 8 14 15 14 15 15 2 5 5 6 10 10 12 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">117.048 110.105 112.23 108.4806 110.7731 106.0868 108.9431 111.0889 109.8153 110.836 107.7566 109.9735 107.246 125.2955 110.0634 124.628 120.9018 122.6871 116.4102 110.4755 103.0995 108.2482 112.3878 111.8613 110.3534 108.4706 110.6704 111.5734 108.7105 107.0549 110.2355 109.4515 111.0324 110.9045 108.1148 108.2594 108.9934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =   -0.0001|-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|-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|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">12</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.6788</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">9 9 7 7 7 7 7 7 11 11 11 13 13 13 6 6 11 11 13 13 5 5 14 14 15 15 3 3 3 6 6 6 1 1 1 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">7 7 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">2 5 12 16 17 8 14 15 8 14 15 8 14 15 1 2 1 2 1 2 3 10 3 10 3 10 18 19 20 18 19 20 21 22 23 21 22 23 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">2.6768 -178.5942 83.9808 -155.7336 -38.8142 71.9159 -168.9802 -50.6653 -164.1932 -45.0892 73.2257 -43.7714 75.3325 -166.3526 -174.091 4.6484 61.177 -120.0836 -56.9054 121.8339 20.5635 -159.7569 -99.7674 79.9123 143.6419 -36.6784 -103.3266 15.8497 138.9904 77.0 -163.8238 -40.683 174.6407 -66.0795 55.2612 60.0924 179.3722 -59.287 -64.6981 54.5817</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.901331"
                                 y3="1.122353"
                                 z3="0.721602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.203206"
                                 y3="0.201397"
                                 z3="-1.233322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.851503"
                                 y3="2.413448"
                                 z3="-0.100589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.001911"
                                 y3="-1.742461"
                                 z3="2.353008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.289926"
                                 y3="0.278818"
                                 z3="0.724873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.473834"
                                 y3="0.057662"
                                 z3="-0.226929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.9965"
                                 y3="0.495676"
                                 z3="-0.082152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.096311"
                                 y3="1.374142"
                                 z3="-0.668245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.234594"
                                 y3="1.410711"
                                 z3="0.175465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.02531"
                                 y3="1.279979"
                                 z3="-1.837475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.119745"
                                 y3="-0.85147"
                                 z3="1.629015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.058593"
                                 y3="0.143401"
                                 z3="0.143312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.476615"
                                 y3="1.220441"
                                 z3="1.339936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.256984"
                                 y3="-0.563285"
                                 z3="0.259475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.146772"
                                 y3="-0.533051"
                                 z3="-1.114292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.593849"
                                 y3="2.152198"
                                 z3="0.913602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.110034"
                                 y3="1.87081"
                                 z3="-0.820495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.466437"
                                 y3="1.141896"
                                 z3="-2.776512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.610735"
                                 y3="2.20643"
                                 z3="-1.955581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.736398"
                                 y3="0.448636"
                                 z3="-1.759254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.108307"
                                 y3="0.353309"
                                 z3="-0.096855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.683855"
                                 y3="-0.562455"
                                 z3="-0.6133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.038088"
                                 y3="-0.378384"
                                 z3="1.110112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                        </bondArray>
                        <formula concise="C8H11NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.09049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11NO3/c1-3-12-8(11)7(5-9)4-6(2)10/h7H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,6,11,8,5,7,4,3,2,1/CRV:5.2,6.3,8.3,9.1,10.1,11.1/rA:23OO1O1N1CCC3C3CCC2CHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s3s6;s1;s8;s4s5;s9;s5;s6;s6;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3323671 0.5637998 0.4603969</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                        <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>
                     </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="142">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="142">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  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="142">1.13235 0.85930 0.95030 0.88093 1.02797 1.20430 1.20960 0.18305 0.40645 0.38379 1.13245 0.85921 0.97445 0.83373 1.26924 1.06412 1.07856 0.41090 0.36625 0.20644 1.13246 0.85920 0.97597 0.84347 1.11494 1.15401 1.13338 0.36983 0.24820 0.34497 1.16035 0.82965 0.94778 0.73022 0.82469 0.98981 0.93195 0.20421 0.17333 0.18066 1.17420 0.81403 0.72305 0.63614 0.87882 0.91023 0.88932 0.02005 0.08054 0.07119 1.17424 0.81413 0.72377 0.68810 0.87705 0.90720 0.90816 0.15985 0.15064 0.17363 1.17453 0.81396 0.80339 0.22131 0.86739 0.75542 0.85785 0.04095 0.15229 0.07257 1.17461 0.81393 0.79915 0.29158 0.77661 0.88115 0.81768 0.08085 0.03881 0.06420 1.17442 0.81418 0.75393 0.59470 0.70122 0.92891 0.95641 0.04873 0.11540 0.17346 1.17416 0.81428 0.72767 0.71334 0.91051 0.94900 0.89963 0.19190 0.24099 0.17407 1.17456 0.81365 0.77908 0.30474 0.80379 0.89094 0.86173 0.22789 0.15527 0.18878 1.17418 0.81440 0.72740 0.67292 0.91227 0.88254 0.94408 0.18570 0.13940 0.22939 0.48076 0.20315 0.50283 0.22720 0.49915 0.22790 0.51384 0.25897 0.51166 0.25854 0.50266 0.24165 0.50503 0.23653 0.50816 0.24925 0.50976 0.26300 0.50907 0.23615 0.50884 0.25120</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0653 1.1242 -2.7788</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9983</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.0242 -81.1767 -77.8759</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.3169 -5.0763 4.1305</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.6681 -10.4844 -7.1836 -6.3169 -5.0763 4.1305</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">23.7488 -117.0567 -40.7749 -1.9165 -25.4205 -14.4118 30.4606 -14.0160 -23.8521 -4.9814</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1889.3617 -761.6028 -678.2888 -99.5306 128.4209 -108.4497 169.7927 153.5763 183.5615 -459.7765 -449.0761 -244.6075 30.5128 47.0409 -5.8926</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.915559"
                                 y3="1.013835"
                                 z3="0.887741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.95734"
                                 y3="0.662662"
                                 z3="-1.212539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.816026"
                                 y3="2.455162"
                                 z3="-0.173952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.093131"
                                 y3="-1.809929"
                                 z3="2.430648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.372251"
                                 y3="0.286056"
                                 z3="0.850291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.562925"
                                 y3="0.03279"
                                 z3="-0.102783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.891718"
                                 y3="0.660051"
                                 z3="0.035818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.068747"
                                 y3="1.347846"
                                 z3="-0.717586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.232199"
                                 y3="1.376378"
                                 z3="0.260356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.882086"
                                 y3="1.227782"
                                 z3="-1.991524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.106063"
                                 y3="-0.866526"
                                 z3="1.727993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.053051"
                                 y3="0.117635"
                                 z3="-0.026281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.606212"
                                 y3="1.170286"
                                 z3="1.478029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.402933"
                                 y3="-0.423091"
                                 z3="0.458344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.282098"
                                 y3="-0.67374"
                                 z3="-0.902577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.702087"
                                 y3="2.019293"
                                 z3="1.02036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.0299"
                                 y3="1.953401"
                                 z3="-0.658859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.188658"
                                 y3="1.035722"
                                 z3="-2.833857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.430801"
                                 y3="2.160813"
                                 z3="-2.191581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.582706"
                                 y3="0.374251"
                                 z3="-1.9474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.053759"
                                 y3="0.4071"
                                 z3="-0.396814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.568366"
                                 y3="-0.503802"
                                 z3="-0.797629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.184095"
                                 y3="-0.483775"
                                 z3="0.889201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C8H11NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.09049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11NO3/c1-3-12-8(11)7(5-9)4-6(2)10/h7H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,6,11,8,5,7,4,3,2,1/CRV:5.2,6.3,8.3,9.1,10.1,11.1/rA:23OO1O1N1CCC3C3CCC2CHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s3s6;s1;s8;s4s5;s9;s5;s6;s6;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.335099 0.000000 4.138761 3.461687 0.000000 3.698033 4.487023 5.349750 0.000000 2.401070 2.482924 2.799747 2.665945 0.000000 3.747457 2.824894 2.436599 3.543503 1.546027 0.000000 1.378109 1.250084 3.255504 3.531820 1.549470 2.537309 0.000000 4.308518 3.141919 1.259188 4.955466 2.542388 1.537275 3.131299 0.000000 1.502861 2.802463 5.180442 4.971566 3.811678 4.993026 2.457924 5.390474 0.000000 5.599405 3.958202 2.438547 6.134755 3.906665 2.595291 4.321346 1.516197 6.517479 0.000000 2.885955 3.480800 4.192252 1.193069 1.472977 2.506582 2.487862 3.838806 4.281188 5.091879 0.000000 2.491482 3.359716 6.319170 5.043111 4.514426 5.617138 3.208130 6.282335 1.529834 7.293198 4.619987 0.000000 2.594657 3.153020 2.417353 3.205971 1.109349 2.169830 2.141053 2.644099 4.032196 4.149783 2.112164 5.007970 0.000000 4.571489 3.906679 3.004763 3.470395 2.186363 1.108289 3.493773 2.151909 5.918784 2.992795 2.661626 6.496689 2.608987 0.000000 4.034620 2.626238 3.256686 3.780551 2.195809 1.103502 2.717547 2.177120 5.092571 2.713219 2.887926 5.464246 3.086185 1.780786 0.000000 2.054317 3.789449 5.662679 5.447607 4.430944 5.738292 3.273383 6.064142 1.100790 7.283493 4.830187 2.198849 4.414942 6.599422 5.982659 0.000000 2.125209 2.503613 4.895907 5.686152 4.078260 5.009192 2.593676 5.134817 1.104009 6.103614 4.845959 2.194773 4.289624 6.034197 5.055156 1.809959 0.000000 5.540340 3.558813 3.037887 6.404632 4.175438 2.975933 4.226688 2.142522 6.251072 1.107815 5.363415 6.905382 4.595063 3.607304 2.733854 7.107973 5.727661 0.000000 6.275456 4.739067 2.600955 7.039169 4.703449 3.518597 5.088985 2.165356 7.143032 1.100754 5.965042 8.054263 4.735555 3.841247 3.783273 7.823981 6.643261 1.794789 0.000000 6.219164 4.608168 3.255221 6.119618 4.259328 2.756578 4.902582 2.180000 7.233352 1.105138 5.209135 7.877902 4.607249 2.795572 2.735460 8.036291 6.919582 1.779528 1.809559 0.000000 3.444780 4.184659 7.172041 6.125160 5.568797 6.633782 4.192104 7.191521 2.165514 8.135985 5.723696 1.105667 6.011053 7.551342 6.447255 2.536644 2.560413 7.667265 8.847850 8.774618 0.000000 2.806327 2.889680 6.175445 4.919857 4.343729 5.205851 3.035396 5.933974 2.183442 6.784696 4.473451 1.102761 5.040664 6.102491 4.854575 3.112712 2.519335 6.297594 7.617849 7.295943 1.787956 0.000000 2.718289 4.017908 6.765286 4.568449 4.621086 5.854836 3.588362 6.710785 2.182137 7.820417 4.388112 1.103166 5.101929 6.601383 5.755503 2.552428 3.109419 7.535385 8.629699 8.312984 1.789919 1.795806 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2678762 0.5778353 0.4557582</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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4465 NPrTT= 22863 LenC2= 4170 LenP2D= 14325.</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= 142 RedAO= T EigKep= 3.17D-03 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 139 140 140 140 140 MxSgAt= 23 MxSgA2= 23.</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">-590.808904645164</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.896469351985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087564706821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.983824396217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087355044232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.496378851521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.487445544695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.058841613782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.562462762261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.090966408745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032124794963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.099772213183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008805804438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.100035644295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000263431112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.100097179653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061535358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.100098829765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001650113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.100099588042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000758277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.100099712821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.100099672578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000040243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.100099724721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.100099727866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.100099727953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.100099727970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.100099727965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-591.100099728</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.890210307183e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.757619764347e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.894795807784e+02</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=53089605.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80792 IEndB=       80792 NGot=   402653184 MDV=   351025612</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   351025612 LenY=   351005007</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=  10153 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">2.56829089e-02 4.42275470e-01 -1.09325298e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005522870 0.004621422 0.016988141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004702121 -0.018518113 -0.065131825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015546237 0.065794975 0.034878977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009282889 -0.068255550 0.054732103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009814199 0.012321021 0.006618484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001384910 -0.015435849 -0.003134377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008287110 0.017585801 0.052432978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012001040 -0.056920722 -0.028712948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003489372 0.010183282 0.004763977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013523400 0.008052970 -0.012775388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006758257 0.061716758 -0.046689037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005836078 -0.010122053 -0.003028647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003770743 -0.014152812 -0.010541131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000371415 0.003261235 -0.000397810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001040842 0.004072116 0.003551302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005266160 -0.001061188 -0.005969488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002675403 0.000292405 -0.000543958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003961935 -0.002649813 -0.001626128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000980999 0.001603520 0.001962506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000751561 -0.006480524 0.001604627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004664207 0.002858239 -0.001221485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001159747 0.000180280 -0.002274047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000303622 0.001052600 0.004513174</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068255550</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022086444</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114236402698</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114492273257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000255870559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114493250241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000976983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114493501795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000251554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114577660509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084158714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114577502763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000157746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114577801132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000298370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114577851232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114577857452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114577857924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114577857985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114577857997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114577858001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-591.114577858</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.882976529408e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.745631516705e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.840180253015e+02</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=53089605.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80792 IEndB=       80792 NGot=   402653184 MDV=   351025612</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   351025612 LenY=   351005007</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=  10153 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="142">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="142">O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="142">-18.825795 -18.784873 -18.775458 -14.023576 -10.054897 -10.012058 -9.975927 -9.970555 -9.959523 -9.938090 -9.913591 -9.903540 -1.030995 -0.972252 -0.954407 -0.846622 -0.771957 -0.718198 -0.699273 -0.645027 -0.601316 -0.534516 -0.497926 -0.493045 -0.482626 -0.442011 -0.429388 -0.423397 -0.410207 -0.407646 -0.399742 -0.373925 -0.367987 -0.359939 -0.355867 -0.351212 -0.337552 -0.321388 -0.314046 -0.308209 -0.304817 -0.298154 -0.275318 -0.251357 -0.221785 -0.080889 -0.071010 -0.020829 -0.016437 0.033171 0.062423 0.075292 0.088122 0.095063 0.103073 0.120253 0.125837 0.133882 0.144297 0.146662 0.152077 0.159156 0.165527 0.168884 0.183937 0.186887 0.201645 0.206763 0.226511 0.233278 0.244405 0.249314 0.254399 0.264683 0.274385 0.279124 0.301769 0.315943 0.327767 0.330427 0.347870 0.358247 0.384455 0.389710 0.396978 0.411983 0.432354 0.445471 0.463899 0.469330 0.480968 0.486365 0.512558 0.525730 0.545773 0.597767 0.622060 0.628533 0.670981 0.694929 0.747449 0.759061 0.780969 0.801640 0.805497 0.843984 0.852314 0.876304 0.886627 0.904143 0.911789 0.931595 0.959411 1.009659 1.040439 1.049553 1.065371 1.076455 1.081734 1.110774 1.125021 1.136888 1.197327 1.230692 1.306872 1.320778 1.402070 1.636710 1.670795 1.732228 22.341566 22.405939 22.475590 22.530142 22.598806 22.602479 22.604632 22.647664 31.477757 41.490223 41.507020 41.539979</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="142">29.115395 29.116876 29.117045 22.047926 15.957147 15.957640 15.956041 15.959582 15.948579 15.955347 15.954636 15.956773 2.492290 2.632833 2.818593 2.192883 1.596663 1.540067 1.515948 1.502373 1.637940 1.566537 1.549108 1.617556 1.228344 1.517578 1.399154 1.425674 1.864417 1.379030 1.402255 1.278272 1.495891 1.269002 1.463721 1.670486 1.421999 1.792396 1.610351 1.948781 1.707959 1.556863 2.327372 2.374642 2.308861 2.027985 2.285337 1.888023 1.895007 2.150216 1.546221 1.117353 1.218628 1.207927 1.240530 1.533721 1.090263 1.381458 1.127358 1.211751 1.198430 1.198433 1.393829 1.310124 1.601564 1.295847 1.525002 2.018181 1.274852 1.665758 1.556588 1.400385 1.313897 1.353112 1.420324 1.680247 1.903467 1.750203 1.913328 1.826728 1.592308 1.764013 2.246707 2.272440 1.875223 1.948089 2.064471 2.231266 1.563885 2.142505 2.246156 2.434301 2.540929 1.926527 2.229811 2.302367 2.173511 2.263837 2.319329 2.354021 2.668622 2.734038 2.543780 2.673791 3.315438 3.343340 2.938212 3.032532 2.812862 2.875169 2.953333 2.872933 2.886254 2.759346 3.067522 2.629659 2.537143 2.635691 2.580071 2.707026 2.823820 2.877970 2.781677 2.775250 2.880657 3.893114 2.990793 5.127720 5.031634 5.361223 57.410011 57.409836 57.405894 57.409429 57.382871 57.382207 57.403327 57.381558 80.060689 105.849208 105.844343 105.841102</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.882976529408D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1564.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-14T10:06:02.000+01:00</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O N C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.238041 -0.195356 -0.176429 0.027345 -0.197567 -0.576775 0.240333 0.261424 -0.261372 -0.795540 -0.200428 -0.682294 0.316094 0.269969 0.272943 0.227189 0.229801 0.255688 0.258444 0.242590 0.227238 0.254785 0.239959</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="40">-10.01206 -9.97593 -9.97055 -9.95952 -9.93809 -9.91359 -9.90354 -1.03099 -0.97225 -0.95441 -0.84662 -0.77196 -0.71820 -0.69927 -0.64503 -0.60132 -0.53452 -0.49793 -0.49304 -0.48263 -0.44201 -0.42939 -0.42340 -0.41021 -0.40765 -0.39974 -0.37392 -0.36799 -0.35994 -0.35587 -0.35121 -0.33755 -0.32139 -0.31405 -0.30821 -0.30482 -0.29815 -0.27532 -0.25136 -0.22178</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.08089 -0.07101 -0.02083 -0.01644 0.03317 0.06242 0.07529 0.08812 0.09506 0.10307 0.12025 0.12584 0.13388 0.14430 0.14666 0.15208 0.15916 0.16553 0.16888 0.18394 0.18689 0.20164 0.20676 0.22651 0.23328 0.24441 0.24931 0.25440 0.26468 0.27438 0.27912 0.30177 0.31594 0.32777 0.33043 0.34787 0.35825 0.38445 0.38971 0.39698 0.41198 0.43235 0.44547 0.46390 0.46933 0.48097 0.48637 0.51256 0.52573 0.54577 0.59777 0.62206 0.62853 0.67098 0.69493 0.74745 0.75906 0.78097 0.80164 0.80550 0.84398 0.85231 0.87630 0.88663 0.90414 0.91179 0.93160 0.95941 1.00966 1.04044 1.04955 1.06537 1.07645 1.08173 1.11077 1.12502 1.13689 1.19733 1.23069 1.30687 1.32078 1.40207 1.63671 1.67080 1.73223 22.34157 22.40594 22.47559 22.53014 22.59881 22.60248 22.60463 22.64766 31.47776 41.49022 41.50702 41.53998</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="142">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="142">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="142">-18.82579 -18.78487 -18.77546 -14.02358 -10.05490 -10.01206 -9.97593 -9.97055 -9.95952 -9.93809 -9.91359 -9.90354 -1.03099 -0.97225 -0.95441 -0.84662 -0.77196 -0.71820 -0.69927 -0.64503 -0.60132 -0.53452 -0.49793 -0.49304 -0.48263 -0.44201 -0.42939 -0.42340 -0.41021 -0.40765 -0.39974 -0.37392 -0.36799 -0.35994 -0.35587 -0.35121 -0.33755 -0.32139 -0.31405 -0.30821 -0.30482 -0.29815 -0.27532 -0.25136 -0.22178 -0.08089 -0.07101 -0.02083 -0.01644 0.03317 0.06242 0.07529 0.08812 0.09506 0.10307 0.12025 0.12584 0.13388 0.14430 0.14666 0.15208 0.15916 0.16553 0.16888 0.18394 0.18689 0.20164 0.20676 0.22651 0.23328 0.24441 0.24931 0.25440 0.26468 0.27438 0.27912 0.30177 0.31594 0.32777 0.33043 0.34787 0.35825 0.38445 0.38971 0.39698 0.41198 0.43235 0.44547 0.46390 0.46933 0.48097 0.48637 0.51256 0.52573 0.54577 0.59777 0.62206 0.62853 0.67098 0.69493 0.74745 0.75906 0.78097 0.80164 0.80550 0.84398 0.85231 0.87630 0.88663 0.90414 0.91179 0.93160 0.95941 1.00966 1.04044 1.04955 1.06537 1.07645 1.08173 1.11077 1.12502 1.13689 1.19733 1.23069 1.30687 1.32078 1.40207 1.63671 1.67080 1.73223 22.34157 22.40594 22.47559 22.53014 22.59881 22.60248 22.60463 22.64766 31.47776 41.49022 41.50702 41.53998</array>
                        <matrix cols="142"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="142">0.58054 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.09254 0.01014 0.08626 0.00443 0.00747 0.01234 -0.01657 -0.01782 0.00448 0.02692 -0.03201 0.00147 0.00481 -0.01668 0.01077 -0.00388 0.00594 -0.00507 -0.01334 -0.00511 0.01903 0.00582 -0.01441 0.00307 -0.01153 -0.00087 0.01905 0.01205 0.01713 0.00920 -0.00105 -0.00407 -0.00006 -0.00307 0.00001 0.00467 0.00636 -0.05755 -0.00672 -0.00670 -0.01122 -0.01223 0.00100 0.00568 0.00028 0.00460 0.01073 -0.00319 -0.00066 -0.00494 0.00320 -0.01652 -0.01121 0.00633 0.01018 0.01929 0.01299 0.01259 0.00840 0.00166 0.00175 0.00179 0.01038 0.00353 -0.01737 0.00877 0.00398 -0.01072 0.00325 0.00274 -0.00130 -0.00325 -0.00582 -0.00972 0.00047 0.00100 0.00237 0.00063 0.00094 0.00480 0.00406 -0.01050 0.00790 -0.00068 -0.00121 -0.00464 -0.00609 -0.01136 -0.01300 0.00891 0.01991 0.00519 -0.00041 -0.00188 -0.00088 -0.00093 0.00358 0.00157 0.00011 -0.00430 0.00989 0.00305 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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <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">8   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">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="142">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="142">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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="142">1.13241 0.85926 0.95258 0.89901 1.00404 1.22104 1.18973 0.17954 0.43534 0.37694 1.13254 0.85914 0.97660 0.85925 1.27849 1.04497 1.05189 0.43410 0.38570 0.20994 1.13255 0.85914 0.97753 0.87122 1.06807 1.12651 1.16949 0.37450 0.26095 0.37851 1.16045 0.82960 0.95492 0.75554 0.82124 0.97505 0.90760 0.21865 0.18349 0.19627 1.17423 0.81403 0.72659 0.62518 0.87365 0.90214 0.89270 0.03689 0.07165 0.07991 1.17427 0.81414 0.72669 0.67806 0.87488 0.90380 0.90343 0.16514 0.14448 0.15724 1.17464 0.81400 0.80507 0.24036 0.84493 0.73607 0.85306 0.04329 0.16729 0.05256 1.17472 0.81394 0.80017 0.32774 0.72711 0.86587 0.83014 0.10047 0.03032 0.05529 1.17446 0.81418 0.75278 0.61111 0.70736 0.91977 0.94245 0.05782 0.11658 0.16731 1.17419 0.81430 0.72756 0.72040 0.91081 0.94739 0.88394 0.19633 0.23748 0.16286 1.17462 0.81371 0.78247 0.33613 0.79208 0.87939 0.83941 0.22313 0.14765 0.18937 1.17422 0.81441 0.72768 0.67762 0.90497 0.87913 0.93767 0.17893 0.14088 0.22543 0.49355 0.18846 0.50388 0.23222 0.50551 0.22974 0.51523 0.25280 0.51042 0.25177 0.49921 0.24138 0.50493 0.23651 0.50574 0.25938 0.50636 0.27164 0.50848 0.24384 0.50753 0.25352</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O N C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.249884 -0.232617 -0.218470 -0.002822 -0.196968 -0.542142 0.268744 0.274233 -0.263807 -0.775273 -0.177954 -0.660942 0.317985 0.263900 0.264749 0.231964 0.237813 0.259411 0.258560 0.234883 0.221996 0.247682 0.238957</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">-5.28147691e-02 2.48038986e-01 -1.01397365e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1342 0.6305 -2.5773</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6566</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-52.2675 -82.2915 -78.0844</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.0732 -3.5498 6.3444</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.6136 -11.4104 -7.2032 -7.0732 -3.5498 6.3444</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">13.8049 -122.4089 -48.0942 -3.8888 -26.0638 -16.6075 31.0299 -16.4293 -24.1199 -6.5379</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1827.5123 -786.4653 -749.6241 -106.5034 141.2534 -106.4029 192.5975 165.6891 205.9140 -454.1127 -447.2692 -262.3370 39.6118 49.6084 -3.0245</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">-591.1145779</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.055E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.082E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.8387714,-8.4833412,-5.3554302,-5.2587868,-2.6391535,4.716904</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H11N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0528148 0.248039 -1.0139736</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.91555875"
                        y3="1.01383525"
                        z3="0.88774122">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000063818 -0.000059098 -0.000076185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000024019 -0.000045433 0.000016852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000007943 -0.000028008 -0.000038288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000030539 0.000117692 -0.000079316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000096035 -0.000181825 0.000019231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009518 0.000074672 0.000073576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000033106 0.000179856 0.000055485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000025055 0.000017557 0.000078661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000024964 0.000049648 -0.000010101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000104442 -0.000041489 0.000002287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000068230 -0.000041479 0.000067947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000010496 -0.000003266 -0.000016135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000026217 0.000020780 -0.000014996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000035951 -0.000036754 -0.000037797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000024995 -0.000016833 -0.000038811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002552 -0.000015696 0.000018354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000024545 -0.000020200 0.000003841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000039978 0.000001750 -0.000025618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008947 0.000015269 0.000003052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000036805 0.000008730 -0.000009377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003260 -0.000006108 0.000007303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001380 0.000003066 -0.000010734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000682 0.000007169 0.000010767</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.95733952"
                        y3="0.66266174"
                        z3="-1.21253947"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.81602605"
                        y3="2.45516217"
                        z3="-0.173952"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.09313137"
                        y3="-1.80992944"
                        z3="2.43064803"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.37225083"
                        y3="0.28605588"
                        z3="0.850291"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.56292459"
                        y3="0.0327897"
                        z3="-0.10278346"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.89171834"
                        y3="0.66005082"
                        z3="0.03581833"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.06874668"
                        y3="1.3478465"
                        z3="-0.71758633"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.23219911"
                        y3="1.37637843"
                        z3="0.26035643"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.88208611"
                        y3="1.22778198"
                        z3="-1.99152388"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.10606327"
                        y3="-0.86652616"
                        z3="1.72799263"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.05305105"
                        y3="0.1176353"
                        z3="-0.02628117"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.60621244"
                        y3="1.17028614"
                        z3="1.47802882"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.40293274"
                        y3="-0.42309149"
                        z3="0.45834396"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.28209803"
                        y3="-0.67374044"
                        z3="-0.90257659"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.70208684"
                        y3="2.01929343"
                        z3="1.02035959"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.02990023"
                        y3="1.95340098"
                        z3="-0.65885894"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.18865848"
                        y3="1.03572244"
                        z3="-2.83385708"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.43080131"
                        y3="2.16081348"
                        z3="-2.19158075"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.58270607"
                        y3="0.37425149"
                        z3="-1.94739963"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.05375859"
                        y3="0.40710043"
                        z3="-0.39681417"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.56836607"
                        y3="-0.50380231"
                        z3="-0.797629"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.18409472"
                        y3="-0.4837753"
                        z3="0.88920145"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.09049999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H11NO3/c1-3-12-8(11)7(5-9)4-6(2)10/h7H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,6,11,8,5,7,4,3,2,1/CRV:5.2,6.3,8.3,9.1,10.1,11.1/rA:23OO1O1N1CCC3C3CCC2CHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s3s6;s1;s8;s4s5;s9;s5;s6;s6;s9;s9;s10;s10;s10;s12;s12;s12;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228589</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Dec-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H11NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.91556"
                        y3="1.01384"
                        z3="0.88774"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.95734"
                        y3="0.66266"
                        z3="-1.21254"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.81603"
                        y3="2.45516"
                        z3="-0.17395"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.09313"
                        y3="-1.80993"
                        z3="2.43065"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.37225"
                        y3="0.28606"
                        z3="0.85029"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.56293"
                        y3="0.03279"
                        z3="-0.10278"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.89172"
                        y3="0.66005"
                        z3="0.03582"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.06875"
                        y3="1.34785"
                        z3="-0.71759"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.2322"
                        y3="1.37638"
                        z3="0.26036"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.88209"
                        y3="1.22778"
                        z3="-1.99152"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.10606"
                        y3="-0.86653"
                        z3="1.72799"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.05305"
                        y3="0.11764"
                        z3="-0.02628"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.60621"
                        y3="1.17029"
                        z3="1.47803"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.40293"
                        y3="-0.42309"
                        z3="0.45834"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.2821"
                        y3="-0.67374"
                        z3="-0.90258"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.70209"
                        y3="2.01929"
                        z3="1.02036"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.0299"
                        y3="1.9534"
                        z3="-0.65886"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.18866"
                        y3="1.03572"
                        z3="-2.83386"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.4308"
                        y3="2.16081"
                        z3="-2.19158"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.58271"
                        y3="0.37425"
                        z3="-1.9474"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.05376"
                        y3="0.4071"
                        z3="-0.39681"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.56837"
                        y3="-0.5038"
                        z3="-0.79763"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.1841"
                        y3="-0.48378"
                        z3="0.8892"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C8H11NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.09049999999996</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/C8H11NO3/c1-3-12-8(11)7(5-9)4-6(2)10/h7H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,6,11,8,5,7,4,3,2,1/CRV:5.2,6.3,8.3,9.1,10.1,11.1/rA:23OO1O1N1CCC3C3CCC2CHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s3s6;s1;s8;s4s5;s9;s5;s6;s6;s9;s9;s10;s10;s10;s12;s12;s12;/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-24861.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=000228589-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000228589</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000216 0.000062 0.088152 0.035579</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.060259e-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">682.2012969696</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.915559"
                                 y3="1.013835"
                                 z3="0.887741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.95734"
                                 y3="0.662662"
                                 z3="-1.212539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.816026"
                                 y3="2.455162"
                                 z3="-0.173952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.093131"
                                 y3="-1.809929"
                                 z3="2.430648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.372251"
                                 y3="0.286056"
                                 z3="0.850291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.562925"
                                 y3="0.03279"
                                 z3="-0.102783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.891718"
                                 y3="0.660051"
                                 z3="0.035818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.068747"
                                 y3="1.347846"
                                 z3="-0.717586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.232199"
                                 y3="1.376378"
                                 z3="0.260356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.882086"
                                 y3="1.227782"
                                 z3="-1.991524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.106063"
                                 y3="-0.866526"
                                 z3="1.727993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.053051"
                                 y3="0.117635"
                                 z3="-0.026281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.606212"
                                 y3="1.170286"
                                 z3="1.478029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.402933"
                                 y3="-0.423091"
                                 z3="0.458344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.282098"
                                 y3="-0.67374"
                                 z3="-0.902577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.702087"
                                 y3="2.019293"
                                 z3="1.02036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.0299"
                                 y3="1.953401"
                                 z3="-0.658859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.188658"
                                 y3="1.035722"
                                 z3="-2.833857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.430801"
                                 y3="2.160813"
                                 z3="-2.191581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.582706"
                                 y3="0.374251"
                                 z3="-1.9474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.053759"
                                 y3="0.4071"
                                 z3="-0.396814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.568366"
                                 y3="-0.503802"
                                 z3="-0.797629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.184095"
                                 y3="-0.483775"
                                 z3="0.889201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C8H11NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.09049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11NO3/c1-3-12-8(11)7(5-9)4-6(2)10/h7H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,6,11,8,5,7,4,3,2,1/CRV:5.2,6.3,8.3,9.1,10.1,11.1/rA:23OO1O1N1CCC3C3CCC2CHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s3s6;s1;s8;s4s5;s9;s5;s6;s6;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.335098 0.000000 4.138761 3.461687 0.000000 3.698033 4.487023 5.349750 0.000000 2.401070 2.482924 2.799747 2.665945 0.000000 3.747458 2.824895 2.436598 3.543502 1.546027 0.000000 1.378110 1.250083 3.255504 3.531820 1.549470 2.537309 0.000000 4.308519 3.141919 1.259188 4.955465 2.542388 1.537274 3.131299 0.000000 1.502861 2.802462 5.180441 4.971566 3.811677 4.993026 2.457925 5.390474 0.000000 5.599405 3.958203 2.438547 6.134754 3.906665 2.595291 4.321346 1.516197 6.517478 0.000000 2.885955 3.480800 4.192252 1.193068 1.472977 2.506583 2.487863 3.838806 4.281188 5.091879 0.000000 2.491482 3.359716 6.319170 5.043111 4.514426 5.617138 3.208130 6.282335 1.529834 7.293198 4.619987 0.000000 2.594657 3.153020 2.417353 3.205970 1.109349 2.169830 2.141053 2.644099 4.032195 4.149784 2.112163 5.007969 0.000000 4.571489 3.906679 3.004763 3.470395 2.186363 1.108289 3.493773 2.151908 5.918784 2.992795 2.661626 6.496690 2.608987 0.000000 4.034620 2.626239 3.256686 3.780551 2.195809 1.103503 2.717547 2.177119 5.092571 2.713218 2.887927 5.464246 3.086185 1.780787 0.000000 2.054316 3.789449 5.662679 5.447607 4.430944 5.738292 3.273383 6.064142 1.100791 7.283493 4.830187 2.198849 4.414942 6.599422 5.982659 0.000000 2.125209 2.503612 4.895906 5.686151 4.078260 5.009192 2.593676 5.134817 1.104009 6.103613 4.845959 2.194773 4.289624 6.034197 5.055155 1.809960 0.000000 5.540340 3.558813 3.037887 6.404631 4.175438 2.975933 4.226687 2.142523 6.251071 1.107815 5.363415 6.905382 4.595063 3.607303 2.733853 7.107973 5.727661 0.000000 6.275456 4.739068 2.600955 7.039168 4.703448 3.518596 5.088985 2.165356 7.143032 1.100753 5.965042 8.054262 4.735555 3.841247 3.783272 7.823981 6.643261 1.794789 0.000000 6.219165 4.608169 3.255221 6.119618 4.259328 2.756578 4.902582 2.180000 7.233352 1.105138 5.209135 7.877902 4.607250 2.795572 2.735459 8.036291 6.919582 1.779528 1.809559 0.000000 3.444780 4.184659 7.172041 6.125160 5.568798 6.633782 4.192104 7.191522 2.165515 8.135985 5.723696 1.105668 6.011053 7.551342 6.447255 2.536645 2.560414 7.667265 8.847850 8.774618 0.000000 2.806326 2.889679 6.175445 4.919858 4.343729 5.205851 3.035397 5.933974 2.183442 6.784696 4.473451 1.102761 5.040664 6.102491 4.854575 3.112712 2.519335 6.297594 7.617848 7.295943 1.787956 0.000000 2.718289 4.017907 6.765286 4.568449 4.621087 5.854837 3.588363 6.710785 2.182137 7.820417 4.388112 1.103165 5.101929 6.601383 5.755504 2.552427 3.109418 7.535384 8.629699 8.312985 1.789919 1.795806 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H11NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.738505"
                                 y3="-0.179356"
                                 z3="0.750447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.349925"
                                 y3="-1.155525"
                                 z3="-0.853181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.303429"
                                 y3="-0.839379"
                                 z3="1.347511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.767205"
                                 y3="3.262598"
                                 z3="-0.190284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.36263"
                                 y3="0.905505"
                                 z3="0.333972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.704358"
                                 y3="0.733274"
                                 z3="-0.414559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.595794"
                                 y3="-0.26073"
                                 z3="-0.015566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.525191"
                                 y3="-0.422436"
                                 z3="0.180234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.795256"
                                 y3="-1.221501"
                                 z3="0.514223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.603016"
                                 y3="-1.011466"
                                 z3="-0.708693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.270659"
                                 y3="2.204902"
                                 z3="0.050819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.687566"
                                 y3="-0.821714"
                                 z3="-0.662359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.555543"
                                 y3="0.828759"
                                 z3="1.42372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.307406"
                                 y3="1.658563"
                                 z3="-0.32248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.533871"
                                 y3="0.559632"
                                 z3="-1.490895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.34366"
                                 y3="-1.241491"
                                 z3="1.468474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.293471"
                                 y3="-2.189217"
                                 z3="0.339372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.11937"
                                 y3="-1.667281"
                                 z3="-1.459191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.309076"
                                 y3="-1.613445"
                                 z3="-0.116445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.144528"
                                 y3="-0.225607"
                                 z3="-1.265936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.515065"
                                 y3="-1.548434"
                                 z3="-0.760463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.119167"
                                 y3="-0.819705"
                                 z3="-1.607347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.123516"
                                 y3="0.179123"
                                 z3="-0.50347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C8H11NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.09049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11NO3/c1-3-12-8(11)7(5-9)4-6(2)10/h7H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,6,11,8,5,7,4,3,2,1/CRV:5.2,6.3,8.3,9.1,10.1,11.1/rA:23OO1O1N1CCC3C3CCC2CHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s3s6;s1;s8;s4s5;s9;s5;s6;s6;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2678764 0.5778353 0.4557582</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= 4465 NPrTT= 22863 LenC2= 4170 LenP2D= 14325.</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= 142 RedAO= T EigKep= 3.17D-03 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23.</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">-590.819328259462</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.896381524945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077053265483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.973935619382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077554094437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.478533907587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.495401711795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.078943492752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.600409585166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.110658544914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031715052162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114175723934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003517179020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114527195279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000351471344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114585364230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058168951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114587837555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002473325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114572950584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014886972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114573096927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114573038400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114573112184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114573119644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114573119853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114573119874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.114573119885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-591.114573120</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.882976506094e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.745631638169e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.840181174704e+02</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=53089841.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       81028 IEndB=       81028 NGot=   939524096 MDV=   887896288</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896288 LenY=   887875683</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=  10153 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523720 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=53015694.</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= 10153 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 6.06D-15 1.39D-09 XBig12= 1.24D+02 4.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 6.06D-15 1.39D-09 XBig12= 6.16D+01 2.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 6.06D-15 1.39D-09 XBig12= 2.09D-01 5.12D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 6.06D-15 1.39D-09 XBig12= 7.54D-05 8.17D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 6.06D-15 1.39D-09 XBig12= 1.22D-08 2.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.06D-15 1.39D-09 XBig12= 1.07D-12 1.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.06D-15 1.39D-09 XBig12= 3.15D-16 1.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 320 with 72 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 97.45 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">109.705 7.184 101.855 6.135 -1.921 80.798</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">153.089 25.285 185.146 16.809 -3.368 161.201</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">PT783.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-14T10:09:20.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-18.82579 -18.78487 -18.77545 -14.02357 -10.05490 -10.01205 -9.97593 -9.97056 -9.95952 -9.93809 -9.91359 -9.90354 -1.03100 -0.97225 -0.95441 -0.84662 -0.77196 -0.71820 -0.69927 -0.64503 -0.60132 -0.53452 -0.49793 -0.49305 -0.48263 -0.44201 -0.42939 -0.42340 -0.41021 -0.40765 -0.39974 -0.37392 -0.36798 -0.35994 -0.35587 -0.35121 -0.33755 -0.32138 -0.31404 -0.30821 -0.30481 -0.29815 -0.27532 -0.25136 -0.22178</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.08089 -0.07101 -0.02082 -0.01643 0.03317 0.06242 0.07529 0.08812 0.09505 0.10307 0.12025 0.12585 0.13389 0.14430 0.14667 0.15208 0.15916 0.16552 0.16888 0.18395 0.18689 0.20166 0.20677 0.22651 0.23329 0.24442 0.24932 0.25439 0.26468 0.27438 0.27913 0.30176 0.31596 0.32778 0.33043 0.34788 0.35828 0.38445 0.38972 0.39699 0.41199 0.43236 0.44547 0.46390 0.46934 0.48095 0.48639 0.51255 0.52577 0.54577 0.59776 0.62206 0.62854 0.67101 0.69495 0.74746 0.75906 0.78098 0.80164 0.80548 0.84398 0.85230 0.87630 0.88659 0.90413 0.91177 0.93159 0.95941 1.00966 1.04045 1.04955 1.06537 1.07646 1.08174 1.11078 1.12503 1.13690 1.19732 1.23068 1.30687 1.32080 1.40206 1.63671 1.67078 1.73222 22.34157 22.40594 22.47558 22.53014 22.59880 22.60247 22.60463 22.64766 31.47776 41.49022 41.50702 41.53998</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O N C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.249890 -0.232616 -0.218498 -0.002881 -0.197076 -0.542180 0.268781 0.274337 -0.263920 -0.775310 -0.177829 -0.660854 0.317988 0.263899 0.264772 0.231980 0.237837 0.259411 0.258558 0.234884 0.221994 0.247668 0.238944</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.249890 -0.232616 -0.218498 -0.002881 0.120912 -0.013510 0.268781 0.274337 0.205897 -0.022457 -0.177829 0.047753</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.34539581e-01 -8.88431551e-01 -4.98165948e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.09704614e+02 7.18391117e+00 1.01855332e+02 6.13535290e+00 -1.92149528e+00 8.07982713e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.7330 0.0004 0.0006 0.0008 6.3280 14.0497 21.3251 43.6040 55.1576</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="63">21.3019 43.4235 55.0700 65.2965 84.9879 116.4636 137.6645 146.4656 189.3849 242.7840 267.8894 308.3731 317.8999 377.8536 430.7803 449.1377 459.4387 545.2860 568.4543 599.8308 716.2435 762.2701 813.8454 816.1717 842.0372 892.9699 952.6129 993.3324 1005.5558 1051.0990 1092.8606 1097.4045 1153.0469 1160.0985 1185.1387 1192.6171 1231.3691 1275.8139 1289.0832 1335.9191 1354.4678 1370.9738 1395.6485 1425.1783 1443.6629 1455.1587 1460.3029 1464.2431 1484.5857 1637.8162 1641.3270 2197.5247 2982.6239 2994.2934 2996.9688 3001.6496 3035.8406 3068.1140 3077.3624 3092.4118 3099.9564 3125.4064 3126.6712</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">4.8971 4.0757 3.5972 5.4066 4.0564 6.0716 2.9072 1.2443 1.6637 1.6804 6.6442 2.9520 3.4593 3.9720 5.7700 3.5406 2.8548 4.5728 5.1413 4.2383 4.6150 2.2865 3.1847 1.4422 2.8805 2.3215 2.1032 2.2188 2.5296 2.3129 3.1539 2.1692 2.2295 1.7739 2.0222 1.5689 1.5930 1.1248 1.4796 1.7227 1.2887 1.2511 1.2281 1.0942 1.0673 1.0593 1.0872 1.0485 1.0524 7.8756 9.4954 12.5316 1.0380 1.0798 1.0364 1.0642 1.0604 1.0952 1.0970 1.0977 1.1022 1.1004 1.1067</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0013 0.0045 0.0064 0.0136 0.0173 0.0485 0.0325 0.0157 0.0352 0.0584 0.2809 0.1654 0.2060 0.3341 0.6309 0.4208 0.3550 0.8011 0.9788 0.8985 1.3949 0.7828 1.2428 0.5660 1.2033 1.0907 1.1245 1.2899 1.5070 1.5055 2.2194 1.5391 1.7465 1.4066 1.6735 1.3147 1.4231 1.0787 1.4487 1.8114 1.3929 1.3855 1.4094 1.3094 1.3106 1.3216 1.3659 1.3245 1.3666 12.4470 15.0715 35.6553 5.4407 5.7042 5.4843 5.6492 5.7579 6.0744 6.1207 6.1850 6.2408 6.3329 6.3743</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">5.8147 0.7563 2.2917 5.5759 0.1529 7.3551 2.5008 0.7691 4.3576 0.8372 5.2480 4.9445 19.1014 6.8814 0.7023 1.5845 1.0090 20.1612 8.8094 3.5416 4.6989 10.7441 1.2555 7.5696 3.4352 4.2358 3.3592 9.4489 27.5048 37.6545 49.5215 17.7484 165.4315 84.5179 26.1059 65.6114 75.5970 7.7814 49.2908 45.7378 2.0430 68.8700 23.4684 36.6521 20.0860 18.3117 16.3472 13.5219 13.6167 144.7178 131.4981 18.0778 1.0897 12.4944 12.8982 10.6465 24.9358 10.0959 3.3904 27.8795 2.9525 11.7143 25.9662</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                        y3="0.660051"
                        z3="0.035818"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.068747"
                        y3="1.347846"
                        z3="-0.717586"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.232199"
                        y3="1.376378"
                        z3="0.260356"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.882086"
                        y3="1.227782"
                        z3="-1.991524"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.106063"
                        y3="-0.866526"
                        z3="1.727993"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.053051"
                        y3="0.117635"
                        z3="-0.026281"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.606212"
                        y3="1.170286"
                        z3="1.478029"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.402933"
                        y3="-0.423091"
                        z3="0.458344"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.282098"
                        y3="-0.67374"
                        z3="-0.902577"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.702087"
                        y3="2.019293"
                        z3="1.02036"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.0299"
                        y3="1.953401"
                        z3="-0.658859"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.188658"
                        y3="1.035722"
                        z3="-2.833857"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.430801"
                        y3="2.160813"
                        z3="-2.191581"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.582706"
                        y3="0.374251"
                        z3="-1.9474"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.053759"
                        y3="0.4071"
                        z3="-0.396814"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.568366"
                        y3="-0.503802"
                        z3="-0.797629"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.184095"
                        y3="-0.483775"
                        z3="0.889201"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.09049999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H11NO3/c1-3-12-8(11)7(5-9)4-6(2)10/h7H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,6,11,8,5,7,4,3,2,1/CRV:5.2,6.3,8.3,9.1,10.1,11.1/rA:23OO1O1N1CCC3C3CCC2CHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s3s6;s1;s8;s4s5;s9;s5;s6;s6;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
