<?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">000043260</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.9848"
                        y3="0.9801"
                        z3="-1.5313"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.6466"
                        y3="-1.5719"
                        z3="-0.0659"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.4697"
                        y3="0.4736"
                        z3="0.1187"/>
                  <atom elementType="N" id="a4" x3="3.4623" y3="2.0631" z3="0.6928"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.3286"
                        y3="1.2583"
                        z3="-0.2877"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.1776"
                        y3="0.3215"
                        z3="-0.1251"/>
                  <atom elementType="C" id="a7" x3="2.3444" y3="1.1382" z3="0.8651"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.3873"
                        y3="-1.0537"
                        z3="-0.0212"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1186"
                        y3="0.8348"
                        z3="-0.0783"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.2050"
                        y3="-0.0271"
                        z3="0.0725"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.6993"
                        y3="-1.9154"
                        z3="0.1297"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.9954"
                        y3="-1.4021"
                        z3="0.1764"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.7689"
                        y3="-2.9883"
                        z3="0.0477"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.6124"
                        y3="1.8889"
                        z3="0.0066"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.9740"
                        y3="2.2949"
                        z3="-0.3461"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.7926"
                        y3="0.1454"
                        z3="0.9307"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.8511"
                        y3="1.3411"
                        z3="1.8228"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.2293"
                        y3="1.9105"
                        z3="-0.1634"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.6139"
                        y3="-2.9930"
                        z3="0.2167"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.8387"
                        y3="-2.0773"
                        z3="0.2941"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.7439"
                        y3="1.5842"
                        z3="-1.5992"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.0756"
                        y3="2.0069"
                        z3="1.5049"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.1123"
                        y3="3.0199"
                        z3="0.6648"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.2866"
                        y3="-3.5039"
                        z3="-0.7897"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.4146"
                        y3="-3.3475"
                        z3="1.0199"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.8368"
                        y3="-3.2241"
                        z3="-0.0073"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.1346"
                        y3="2.4095"
                        z3="0.8435"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.6833"
                        y3="2.1106"
                        z3="0.0630"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.2623"
                        y3="2.2534"
                        z3="-0.9652"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <formula concise="C 10 H 15 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</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/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,11,9,7,10,6,5,8,4,1,3,2/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:29OOONCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s2s6;s6;s3s9;s8;s10s11;s2;s3;s5;s7;s7;s9;s11;s12;s1;s4;s4;s13;s13;s13;s14;s14;s14;/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-28810.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=000043260.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000043260</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">5 21 8 13 10 14 7 22 23 6 7 15 8 9 16 17 11 10 18 12 12 19 20 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4334 0.9725 1.3625 1.4262 1.361 1.4269 1.4611 1.0192 1.0192 1.4929 1.5412 1.0971 1.395 1.3949 1.0913 1.0962 1.395 1.3949 1.0847 1.3948 1.3948 1.0845 1.0867 1.0953 1.0953 1.095 1.0953 1.0951 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">5 8 10 7 7 22 1 1 1 6 6 7 5 5 8 4 4 4 5 5 16 2 2 6 6 6 10 3 3 9 8 8 12 10 10 11 2 2 2 24 24 25 3 3 3 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">21 13 14 22 23 23 6 7 15 7 15 15 8 9 9 5 16 17 16 17 17 6 11 11 10 18 18 9 12 12 12 19 19 11 20 20 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">107.2988 117.0241 117.076 109.3615 109.5578 106.2779 109.0054 109.3966 106.5686 112.1965 110.456 109.0548 120.7181 119.2852 119.9967 111.5153 105.5897 109.2783 112.7413 110.0268 107.4995 120.7599 119.2454 119.9947 119.9971 117.2011 122.8017 120.0044 119.9866 120.009 120.0067 124.1343 115.8591 119.9958 120.2638 119.7404 111.6444 111.6322 107.067 112.4446 106.8378 106.8234 111.579 107.1315 111.58 106.9189 112.3517 106.9113</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">21 21 21 13 13 8 8 8 14 14 10 10 10 22 22 22 23 23 23 1 1 7 7 15 15 1 1 1 6 6 6 15 15 15 5 5 9 9 5 5 8 8 2 2 6 6 6 6 18 18 3 3 9 9 8 8 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">5 5 5 8 8 13 13 13 10 10 14 14 14 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">6 7 15 6 11 24 25 26 9 12 27 28 29 5 16 17 5 16 17 8 9 8 9 8 9 4 16 17 4 16 17 4 16 17 2 11 2 11 10 18 10 18 12 19 12 19 3 12 3 12 11 20 11 20 10 20 10 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-178.3233 -55.3069 62.4593 -179.9969 -0.0313 63.4225 -63.3934 -179.9735 0.0204 179.9995 -63.3052 179.99 63.2938 175.7717 -61.4502 53.9106 59.6597 -177.5622 -62.2014 63.5626 -116.3975 -57.7631 122.2768 -179.6693 0.3706 59.0331 -59.5521 -179.5395 -179.866 61.5488 -58.4386 -57.1639 -175.7491 64.2635 -0.0043 -179.9697 179.9555 -0.0099 179.9654 -0.0349 0.005 -179.9952 -179.9516 0.0357 0.0143 -179.9984 179.9746 -0.0046 -0.0251 179.9957 -179.9702 0.0141 0.0089 179.9932 -0.0138 -179.9981 179.9979 0.0135</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">145</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 6555 NPrTT= 33235 LenC2= 6099 LenP2D= 20512.</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= 170 RedAO= T EigKep= 3.88D-04 NBF= 170</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 145</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="81">0.00167 0.00692 0.00752 0.01272 0.01335 0.01657 0.01784 0.02151 0.02154 0.02157 0.02157 0.02162 0.02165 0.02168 0.02198 0.02359 0.02506 0.02896 0.04873 0.05052 0.05822 0.06115 0.08210 0.09218 0.09952 0.10016 0.10676 0.10692 0.12476 0.14998 0.15618 0.15915 0.15995 0.16000 0.16001 0.16002 0.16008 0.16052 0.16069 0.16289 0.17288 0.18405 0.20288 0.22438 0.23423 0.24056 0.24684 0.24888 0.25217 0.26282 0.30568 0.32604 0.33710 0.33946 0.34160 0.34181 0.34201 0.34206 0.34236 0.34241 0.34566 0.35028 0.35206 0.35471 0.35937 0.37927 0.39580 0.40994 0.41385 0.42254 0.43033 0.43825 0.44233 0.44530 0.46289 0.46835 0.47825 0.49131 0.52477 0.54365 0.56702</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.75422949D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00085869 0.00000072</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000059 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="135">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="135">2.76299 1.91361 2.66535 2.76285 2.66264 2.76275 2.80438 1.93276 1.93720 2.87495 2.95977 2.10931 2.69405 2.67463 2.08049 2.09698 2.67847 2.67482 2.06968 2.66719 2.66079 2.06701 2.06759 2.09235 2.09499 2.07941 2.09462 2.07904 2.09393 1.78453 2.05228 2.04640 2.00522 2.00728 1.95518 1.93505 1.89307 1.89589 1.98416 1.87292 1.88024 2.15078 2.06646 2.06579 1.88786 1.88000 1.99097 1.89338 1.91248 1.89684 2.04248 2.14451 2.09615 2.12104 2.05546 2.10645 2.17799 2.01937 2.08581 2.10617 2.10581 2.07120 2.09134 2.07729 2.11455 1.94159 1.95061 1.83456 1.91102 1.91279 1.91173 1.94547 1.83686 1.94563 1.91251 1.90889 1.91318 -2.58760 -0.39742 1.64166 -2.99094 0.16077 0.98622 -1.15584 3.05506 0.01331 -3.12052 -1.07723 3.13407 1.06130 -2.54758 -0.50432 1.60283 1.42709 -2.81283 -0.70568 1.11840 -2.00420 -1.01972 2.14087 -3.09691 0.06369 0.67592 -1.35870 2.85609 2.83699 0.80238 -1.26602 -1.37319 2.87538 0.80698 0.04142 -3.11000 -3.11917 0.01260 3.11883 0.00076 -0.00470 -3.12277 3.12015 -0.01822 -0.01102 3.13380 -3.13853 -0.00497 -0.02114 3.11242 3.14103 0.00233 0.00676 -3.13194 0.00117 3.13981 3.13960 -0.00494</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="135">0.00003 0.00010 -0.00003 0.00002 0.00009 0.00005 -0.00004 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00005 0.00005 0.00000 0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00013 -0.00007 0.00005 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00006 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00002 -0.00005 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="135">-0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00001 0.00001 -0.00006 -0.00010 0.00003 -0.00002 -0.00007 0.00001 -0.00007 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 0.00024 0.00011 -0.00002 -0.00005 -0.00004 -0.00008 0.00006 -0.00013 0.00013 -0.00007 0.00003 -0.00001 -0.00009 0.00005 0.00004 -0.00008 0.00009 -0.00004 -0.00004 0.00005 0.00002 -0.00006 0.00007 -0.00001 -0.00004 0.00005 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00005 0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00001 -0.00038 -0.00052 -0.00054 -0.00010 0.00004 0.00015 0.00011 0.00013 -0.00002 -0.00004 0.00015 0.00015 0.00017 -0.00107 -0.00111 -0.00105 -0.00085 -0.00089 -0.00083 0.00031 0.00028 0.00049 0.00046 0.00052 0.00049 0.00090 0.00086 0.00082 0.00082 0.00079 0.00075 0.00082 0.00078 0.00074 0.00019 0.00005 0.00021 0.00008 -0.00001 0.00003 -0.00003 0.00000 -0.00019 -0.00022 -0.00005 -0.00008 -0.00006 -0.00004 -0.00010 -0.00008 0.00009 0.00006 0.00008 0.00005 -0.00003 0.00000 0.00000 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="135">-0.00016 0.00012 -0.00008 0.00008 0.00020 0.00011 -0.00003 0.00000 0.00002 -0.00003 0.00006 0.00004 -0.00001 0.00007 -0.00002 0.00003 -0.00005 0.00008 -0.00005 -0.00004 0.00008 0.00002 0.00000 -0.00006 -0.00005 0.00003 -0.00005 0.00003 -0.00004 0.00047 -0.00028 0.00021 -0.00006 -0.00020 -0.00003 0.00012 0.00015 0.00016 -0.00017 -0.00007 -0.00020 0.00010 -0.00002 -0.00008 -0.00030 -0.00036 0.00017 -0.00004 0.00032 0.00019 0.00017 -0.00027 0.00010 -0.00001 -0.00003 0.00004 0.00003 -0.00007 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00008 0.00011 -0.00014 -0.00010 -0.00007 0.00023 0.00009 -0.00003 -0.00002 0.00001 -0.00004 -0.00006 0.00017 -0.00007 0.00042 0.00040 0.00034 0.00108 0.00133 -0.00079 -0.00092 -0.00079 -0.00044 -0.00039 0.00064 0.00071 0.00081 -0.00147 -0.00187 -0.00178 -0.00115 -0.00155 -0.00146 -0.00019 -0.00012 -0.00036 -0.00029 0.00003 0.00010 -0.00005 0.00056 0.00017 0.00010 0.00071 0.00032 -0.00021 0.00040 0.00001 0.00047 0.00023 0.00040 0.00016 -0.00011 0.00007 -0.00005 0.00014 -0.00033 -0.00042 -0.00008 -0.00017 -0.00009 -0.00015 -0.00029 -0.00034 0.00018 0.00004 0.00023 0.00009 -0.00012 0.00002 -0.00003 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="135">-0.00018 0.00009 -0.00009 0.00009 0.00021 0.00009 0.00003 -0.00001 0.00002 -0.00009 -0.00003 0.00007 -0.00002 0.00001 -0.00002 -0.00004 -0.00006 0.00005 -0.00007 -0.00008 0.00006 -0.00001 -0.00001 -0.00007 -0.00006 -0.00001 -0.00007 0.00000 -0.00004 0.00071 -0.00017 0.00019 -0.00010 -0.00025 -0.00011 0.00018 0.00002 0.00029 -0.00023 -0.00003 -0.00021 0.00001 0.00002 -0.00003 -0.00038 -0.00028 0.00012 -0.00007 0.00038 0.00021 0.00011 -0.00020 0.00009 -0.00006 0.00001 0.00004 0.00000 -0.00007 0.00007 -0.00005 -0.00001 0.00006 -0.00003 -0.00010 0.00013 -0.00014 -0.00008 -0.00011 0.00025 0.00010 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 0.00018 -0.00006 0.00004 -0.00012 -0.00020 0.00098 0.00137 -0.00065 -0.00081 -0.00066 -0.00047 -0.00043 0.00079 0.00087 0.00098 -0.00254 -0.00297 -0.00282 -0.00200 -0.00244 -0.00229 0.00011 0.00016 0.00012 0.00017 0.00055 0.00059 0.00085 0.00142 0.00099 0.00093 0.00150 0.00107 0.00061 0.00118 0.00075 0.00066 0.00028 0.00061 0.00024 -0.00012 0.00010 -0.00008 0.00014 -0.00052 -0.00064 -0.00013 -0.00025 -0.00016 -0.00019 -0.00039 -0.00042 0.00027 0.00011 0.00031 0.00014 -0.00015 0.00002 -0.00003 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="135">2.76281 1.91371 2.66526 2.76294 2.66284 2.76285 2.80440 1.93275 1.93722 2.87486 2.95973 2.10938 2.69403 2.67464 2.08047 2.09695 2.67842 2.67487 2.06961 2.66712 2.66085 2.06699 2.06757 2.09228 2.09493 2.07941 2.09455 2.07904 2.09389 1.78524 2.05211 2.04659 2.00511 2.00704 1.95507 1.93522 1.89309 1.89618 1.98393 1.87289 1.88003 2.15079 2.06649 2.06575 1.88748 1.87973 1.99110 1.89331 1.91286 1.89705 2.04259 2.14431 2.09624 2.12098 2.05547 2.10649 2.17798 2.01930 2.08588 2.10612 2.10581 2.07125 2.09131 2.07718 2.11468 1.94145 1.95053 1.83445 1.91127 1.91290 1.91170 1.94545 1.83683 1.94559 1.91248 1.90907 1.91311 -2.58756 -0.39754 1.64146 -2.98996 0.16214 0.98558 -1.15665 3.05440 0.01284 -3.12095 -1.07644 3.13493 1.06228 -2.55012 -0.50729 1.60001 1.42509 -2.81527 -0.70796 1.11851 -2.00404 -1.01959 2.14104 -3.09636 0.06428 0.67676 -1.35728 2.85708 2.83792 0.80388 -1.26495 -1.37259 2.87656 0.80773 0.04207 -3.10972 -3.11856 0.01284 3.11871 0.00086 -0.00478 -3.12263 3.11963 -0.01886 -0.01115 3.13355 -3.13869 -0.00517 -0.02153 3.11199 3.14130 0.00244 0.00707 -3.13180 0.00102 3.13983 3.13958 -0.00480</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">0.000134 0.000026 0.004278 0.000859</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.058941e-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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">5 21 8 13 10 14 7 22 23 6 7 15 8 9 16 17 11 10 18 12 12 19 20 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4621 1.0126 1.4104 1.462 1.409 1.462 1.484 1.0228 1.0251 1.5214 1.5662 1.1162 1.4256 1.4154 1.1009 1.1097 1.4174 1.4155 1.0952 1.4114 1.408 1.0938 1.0941 1.1072 1.1086 1.1004 1.1084 1.1002 1.1081</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">5 8 10 7 7 22 1 1 1 6 6 7 5 5 8 4 4 4 5 5 16 2 2 6 6 6 10 3 3 9 8 8 12 10 10 11 2 2 2 24 24 25 3 3 3 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">21 13 14 22 23 23 6 7 15 7 15 15 8 9 9 5 16 17 16 17 17 6 11 11 10 18 18 9 12 12 12 19 19 11 20 20 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">102.2462 117.5873 117.2501 114.8905 115.0088 112.0235 110.87 108.4647 108.6264 113.6841 107.3106 107.7299 123.2308 118.3996 118.3609 108.1664 107.7162 114.0744 108.4828 109.5773 108.681 117.0257 122.8713 120.1004 121.5265 117.7689 120.6907 124.7894 115.7012 119.508 120.6746 120.6543 118.6708 119.8251 119.0199 121.1548 111.2451 111.7617 105.1127 109.4931 109.595 109.534 111.467 105.2441 111.4762 109.579 109.3713 109.6169</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">21 21 21 13 13 8 8 8 14 14 10 10 10 22 22 22 23 23 23 1 1 7 7 15 15 1 1 1 6 6 6 15 15 15 5 5 9 9 5 5 8 8 2 2 6 6 6 6 18 18 3 3 9 9 8 8 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">5 5 5 8 8 13 13 13 10 10 14 14 14 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">6 7 15 6 11 24 25 26 9 12 27 28 29 5 16 17 5 16 17 8 9 8 9 8 9 4 16 17 4 16 17 4 16 17 2 11 2 11 10 18 10 18 12 19 12 19 3 12 3 12 11 20 11 20 10 20 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">-148.2588 -22.7703 94.06 -171.3683 9.2116 56.5064 -66.2248 175.0422 0.7626 -178.7927 -61.7207 179.5687 60.8079 -145.9656 -28.8952 91.8357 81.7664 -161.1632 -40.4323 64.0793 -114.8321 -58.4255 122.663 -177.4396 3.6489 38.7271 -77.8477 163.642 162.5476 45.9728 -72.5375 -78.6781 164.7471 46.2368 2.3729 -178.1901 -178.7152 0.7218 178.696 0.0438 -0.2693 -178.9215 178.7715 -1.0437 -0.6314 179.5534 -179.8245 -0.2849 -1.2113 178.3282 179.9678 0.1334 0.3874 -179.447 0.0672 179.898 179.886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.9848"
                                 y3="0.9801"
                                 z3="-1.5313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.6466"
                                 y3="-1.5719"
                                 z3="-0.0659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.4697"
                                 y3="0.4736"
                                 z3="0.1187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="3.4623" y3="2.0631" z3="0.6928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.3286"
                                 y3="1.2583"
                                 z3="-0.2877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.1776"
                                 y3="0.3215"
                                 z3="-0.1251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.3444" y3="1.1382" z3="0.8651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.3873"
                                 y3="-1.0537"
                                 z3="-0.0212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1186"
                                 y3="0.8348"
                                 z3="-0.0783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.2050"
                                 y3="-0.0271"
                                 z3="0.0725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.6993"
                                 y3="-1.9154"
                                 z3="0.1297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.9954"
                                 y3="-1.4021"
                                 z3="0.1764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.7689"
                                 y3="-2.9883"
                                 z3="0.0477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.6124"
                                 y3="1.8889"
                                 z3="0.0066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.9740"
                                 y3="2.2949"
                                 z3="-0.3461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.7926"
                                 y3="0.1454"
                                 z3="0.9307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.8511"
                                 y3="1.3411"
                                 z3="1.8228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.2293"
                                 y3="1.9105"
                                 z3="-0.1634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.6139"
                                 y3="-2.9930"
                                 z3="0.2167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.8387"
                                 y3="-2.0773"
                                 z3="0.2941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.7439"
                                 y3="1.5842"
                                 z3="-1.5992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.0756"
                                 y3="2.0069"
                                 z3="1.5049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.1123"
                                 y3="3.0199"
                                 z3="0.6648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.2866"
                                 y3="-3.5039"
                                 z3="-0.7897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.4146"
                                 y3="-3.3475"
                                 z3="1.0199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.8368"
                                 y3="-3.2241"
                                 z3="-0.0073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.1346"
                                 y3="2.4095"
                                 z3="0.8435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.6833"
                                 y3="2.1106"
                                 z3="0.0630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.2623"
                                 y3="2.2534"
                                 z3="-0.9652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,11,9,7,10,6,5,8,4,1,3,2/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:29OOONCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s2s6;s6;s3s9;s8;s10s11;s2;s3;s5;s7;s7;s9;s11;s12;s1;s4;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9173272 0.4785922 0.3438522</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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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="170">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="170">1.13230 0.85949 0.94236 0.91424 1.12411 1.23560 1.10309 0.31096 0.44438 0.37066 1.13220 0.85946 0.93797 0.88709 1.12340 1.03850 1.31467 0.30230 0.17403 0.46571 1.13220 0.85949 0.93795 0.88049 1.11986 1.04108 1.31646 0.30051 0.18186 0.47097 1.15940 0.83100 0.84391 0.79086 0.99645 0.94162 1.12403 0.25339 0.16323 0.44302 1.17436 0.81394 0.74232 0.61143 0.88316 0.92878 0.77422 0.06123 0.18885 0.04218 1.17425 0.81381 0.75235 0.36739 0.92794 0.90309 0.81048 -0.15943 -0.25596 0.19969 1.17428 0.81421 0.73252 0.62991 0.84347 0.90786 0.90479 0.12160 0.19020 0.19647 1.17431 0.81378 0.77159 0.29030 0.79982 0.94835 0.84304 0.02662 -0.08783 0.18233 1.17425 0.81393 0.74449 0.56219 0.92130 0.93849 0.80924 0.16292 0.22878 0.30079 1.17434 0.81398 0.77464 0.25391 0.79677 0.94926 0.83728 0.00769 -0.15957 0.18877 1.17426 0.81404 0.74678 0.52008 0.91982 0.94304 0.80152 0.00138 0.14734 0.29029 1.17429 0.81405 0.74597 0.55258 0.94149 0.91417 0.79402 0.14019 0.09132 0.24218 1.17427 0.81429 0.74828 0.67860 0.98227 0.71613 0.96977 0.24418 0.05810 0.18024 1.17428 0.81430 0.74832 0.67873 0.98084 0.71619 0.97043 0.23946 0.05907 0.18193 0.52726 0.28455 0.51565 0.19189 0.52231 0.28259 0.52019 0.22439 0.51985 0.23294 0.51617 0.23541 0.49215 0.15701 0.50911 0.21708 0.51233 0.23761 0.51644 0.25820 0.51734 0.26737 0.51692 0.23475 0.51750 0.26357 0.51676 0.23346 0.51693 0.25829</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1492 1.3594 2.7615</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0816</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.8796 -60.7797 -86.9168</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.7002 7.7437 1.6562</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.6876 16.4123 -9.7248 -4.7002 7.7437 1.6562</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.2146 -15.2152 1.5387 6.7341 22.0708 17.3712 6.9213 3.6619 3.0945 8.7167</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2581.9804 -1199.3855 -266.7084 -76.9277 69.0591 5.0809 6.2307 0.8205 3.7074 -512.5303 -433.2032 -262.3673 25.9637 9.7224 25.5240</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="2.03693"
                                 y3="1.115553"
                                 z3="-1.449623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.685428"
                                 y3="-1.532658"
                                 z3="0.076135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.614087"
                                 y3="0.425439"
                                 z3="0.075443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.604571"
                                 y3="1.934381"
                                 z3="0.53596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.321749"
                                 y3="1.332611"
                                 z3="-0.192972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.17061"
                                 y3="0.348607"
                                 z3="-0.047546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.354686"
                                 y3="1.270708"
                                 z3="0.982748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.356345"
                                 y3="-1.060874"
                                 z3="0.058736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1510"
                                 y3="0.855073"
                                 z3="-0.039721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.271851"
                                 y3="-0.003025"
                                 z3="0.064539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.766486"
                                 y3="-1.920687"
                                 z3="0.153391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.073651"
                                 y3="-1.397384"
                                 z3="0.157191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.892227"
                                 y3="-2.977415"
                                 z3="-0.010237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.859346"
                                 y3="1.861564"
                                 z3="-0.046187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.882146"
                                 y3="2.358518"
                                 z3="-0.205561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.59014"
                                 y3="0.214466"
                                 z3="1.185228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.906784"
                                 y3="1.716221"
                                 z3="1.895043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.283197"
                                 y3="1.937656"
                                 z3="-0.140047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.634663"
                                 y3="-3.003962"
                                 z3="0.22798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.946003"
                                 y3="-2.053926"
                                 z3="0.228258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.984185"
                                 y3="1.377566"
                                 z3="-1.205694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.465263"
                                 y3="1.528057"
                                 z3="0.910357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.600661"
                                 y3="2.957177"
                                 z3="0.604845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.416613"
                                 y3="-3.397252"
                                 z3="-0.91769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.505754"
                                 y3="-3.50228"
                                 z3="0.886533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.983127"
                                 y3="-3.107934"
                                 z3="-0.071341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.412334"
                                 y3="2.422429"
                                 z3="0.798925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.953829"
                                 y3="1.971053"
                                 z3="-0.023483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.465271"
                                 y3="2.260919"
                                 z3="-1.001708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,11,9,7,10,6,5,8,4,1,3,2/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:29OOONCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s2s6;s6;s3s9;s8;s10s11;s2;s3;s5;s7;s7;s9;s11;s12;s1;s4;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.076444 0.000000 5.893732 5.649690 0.000000 2.659044 3.989349 7.389046 0.000000 1.462111 2.900766 5.025682 2.470778 0.000000 2.457066 2.418496 3.787474 3.827172 1.521359 0.000000 2.457940 3.021376 6.096223 1.484013 1.566240 2.584950 0.000000 3.136295 1.410441 4.239543 4.444127 2.593093 1.425632 3.206781 0.000000 3.495508 3.709448 2.502927 4.910374 2.523097 1.415353 3.675327 2.439802 0.000000 4.702073 4.242636 1.409006 6.205490 3.842420 2.470187 4.885729 2.833105 1.415453 0.000000 4.432556 2.483630 3.690422 5.840723 3.881320 2.463376 4.540325 1.417388 2.808912 2.439558 0.000000 5.078738 3.762386 2.387950 6.594416 4.370838 2.850809 5.235497 2.455160 2.442052 1.411418 1.408027 0.000000 4.341101 1.462036 6.473503 5.230315 4.351455 3.745367 4.387076 2.456995 4.893880 5.117824 2.865694 4.272320 0.000000 6.106737 6.502324 1.461985 7.486939 5.210095 4.304601 6.326296 5.130663 2.889326 2.451346 4.889891 3.721667 7.516489 0.000000 2.103848 3.983197 4.902231 2.853304 1.116196 2.137988 2.182609 3.469662 2.534075 3.949372 4.599829 4.793237 5.434206 4.770128 0.000000 2.839091 2.258547 6.306232 2.099697 2.181399 2.718796 1.100947 2.808081 3.988359 4.994217 4.109807 5.040424 3.479127 6.769431 3.073841 0.000000 3.400666 3.729965 5.954584 2.185677 2.202097 2.942503 1.109676 3.672621 3.719534 4.875197 4.838060 5.344018 5.065622 6.085866 2.423833 1.796129 0.000000 3.662525 4.571930 2.786805 4.934296 2.674813 2.155734 3.865189 3.423272 1.095230 2.187587 3.903833 3.440299 5.853041 2.578981 2.206837 4.441675 3.790331 0.000000 5.188657 2.751475 4.545440 6.515611 4.776046 3.458915 5.270549 2.187769 3.902616 3.422385 1.093812 2.157960 2.538233 5.843551 5.589710 4.655530 5.614105 4.997562 0.000000 6.139259 4.663155 2.572341 7.675369 5.464410 3.944808 6.302361 3.452592 3.428720 2.165059 2.184869 1.094119 4.931347 4.029960 5.857695 6.058901 6.367238 4.339735 2.498972 0.000000 1.012641 3.435004 6.788596 1.930875 1.947131 3.211894 2.279685 3.801356 4.328077 5.580809 5.176206 5.927858 4.646218 6.957918 2.526083 2.687858 3.300007 4.433943 5.860824 6.999891 0.000000 3.411226 4.217983 8.196874 1.022772 3.337247 4.555516 2.127441 4.930622 5.735675 6.960483 6.311738 7.202976 5.269467 8.386020 3.843653 2.305897 2.747877 5.857979 6.856681 8.259705 2.587260 0.000000 3.171383 4.909813 7.664369 1.025120 2.910183 4.358383 2.130596 5.193126 5.235704 6.598570 6.562724 7.166618 6.206162 7.568086 2.899220 2.980010 2.464509 5.044438 7.322238 8.252986 2.480577 1.698016 0.000000 4.586192 2.129944 6.395875 5.943616 4.786002 4.042416 5.126549 2.745221 5.044376 5.107867 2.844886 4.163746 1.107223 7.500027 5.824231 4.340961 5.856564 6.029506 2.382219 4.706393 5.033797 6.074100 6.889626 0.000000 5.202322 2.137391 6.503661 5.838254 4.957354 4.181440 4.848851 2.822562 5.186792 5.214475 2.863915 4.216002 1.108622 7.643630 5.994206 3.883209 5.330166 6.198792 2.294210 4.727494 5.511448 5.836399 6.796511 1.809474 0.000000 4.542333 2.046281 7.485285 5.116634 4.742721 4.456286 4.547367 3.332770 5.726904 6.105219 3.939499 5.343146 1.100378 8.456712 5.857834 3.573758 5.319553 6.607891 3.631639 6.029533 4.626712 4.965166 6.133852 1.803878 1.804346 0.000000 6.038077 6.492481 2.133565 7.038771 4.958136 4.225488 5.883772 5.184999 2.876380 2.779003 5.126391 4.098154 7.612584 1.108424 4.410855 6.407342 5.476607 2.376952 6.122675 4.536615 6.784224 7.928989 7.036031 7.754623 7.700483 8.499659 0.000000 7.185852 7.507706 2.047833 8.576744 6.310247 5.375202 7.410626 6.115332 3.963229 3.331328 5.719333 4.435587 8.447248 1.100180 5.851657 7.839519 7.128373 3.672634 6.593118 4.505019 8.047479 9.475632 8.634034 8.378594 8.515381 9.423039 1.804522 0.000000 5.637971 6.487116 2.133398 7.242494 4.942811 4.217464 6.228201 5.173354 2.873617 2.772468 5.109161 4.082013 7.558171 1.108061 4.420794 6.755640 6.127548 2.368207 6.102741 4.516674 6.512865 8.190632 7.279642 7.473604 7.841620 8.442275 1.808636 1.804646 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9333491 0.4443158 0.3248525</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 6555 NPrTT= 33235 LenC2= 6066 LenP2D= 20315.</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= 170 RedAO= T EigKep= 4.63D-04 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 165 165 166 166 166 MxSgAt= 29 MxSgA2= 29.</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">-669.317543783927</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.387634616561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070090832634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.552778726673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165144110112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.561550777768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008772051094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.564941600875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003390823107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.565444655621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000503054746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.565470485863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025830243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.565474830355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004344491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.565547540678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072710323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.565547833262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000292584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.565547759494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000073767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.565547937045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.565547941897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.565547942040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.565547942091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.565547942109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-669.565547942</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.674683012361e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.422662999375e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.157078219703e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=108247748.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107348 IEndB=      107348 NGot=   402653184 MDV=   296905457</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905457 LenY=   296876116</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=  14535 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">5.86805895e-02 5.34826800e-01 1.08646139e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006271407 -0.013522585 -0.024897443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032860681 0.009094940 -0.002245109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036340143 -0.011822947 0.003612315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006750384 0.013583202 -0.008622475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015390803 -0.003700695 0.010257710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007658857 0.012071393 -0.001798365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001936891 -0.001311289 0.011060300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012899373 -0.014695568 0.001462650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014694954 0.000163217 -0.000186021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011557502 0.006213284 -0.000996575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021147978 -0.004395785 0.001732756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008975818 -0.007042090 0.001243935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015812382 -0.011408038 -0.000618069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016098755 0.010156238 -0.000087313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008194126 0.011228587 0.007630925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005672745 -0.009169354 -0.005278868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013789501 -0.002286997 0.009140784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001850636 0.004335304 -0.000898557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004726443 -0.003876745 -0.000146443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005818830 -0.001117802 0.000430254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019006753 0.006912985 0.000198582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012587219 -0.003422701 0.002188410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002011504 0.013658845 -0.003411899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007127660 -0.005155730 -0.002911213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007036296 -0.005197212 0.005162237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005964430 0.003042553 -0.000991473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007256402 0.005674456 0.003296041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005720286 -0.002847569 0.000659559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006625138 0.004838102 -0.004986638</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036340143</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009952203</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592529956222</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592539645423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009689202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592538836861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000808563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592540048833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001211973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592540054664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592540061348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592540061596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592540061604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592540061599</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">-669.592540062</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.663913700166e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.386327697936e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.139750201229e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=108247748.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107348 IEndB=      107348 NGot=   402653184 MDV=   296905457</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905457 LenY=   296876116</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=  14535 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                     <array dataType="xsd:string" dictRef="x:label" size="170">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.663913700166D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1763.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-12T01:02:04.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.437192 -0.235328 -0.240860 -0.546897 -0.220477 0.466390 -0.515316 0.237692 -0.656385 0.362932 -0.358573 -0.410267 -0.566133 -0.563562 0.188197 0.292456 0.195106 0.255419 0.247214 0.248414 0.350835 0.273804 0.250058 0.225358 0.215283 0.248334 0.218930 0.249784 0.224786</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  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="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="170">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="170">1.13237 0.85943 0.94510 0.92675 1.03557 1.31995 1.07622 0.25526 0.52501 0.38459 1.13231 0.85937 0.94200 0.90927 1.08319 1.03227 1.31717 0.31082 0.21052 0.48153 1.13233 0.85937 0.94451 0.90312 1.07196 1.03941 1.31799 0.30114 0.21969 0.48236 1.15928 0.83127 0.82490 0.77202 0.92795 0.95804 1.19641 0.19379 0.19289 0.58083 1.17443 0.81398 0.73771 0.61871 0.86773 0.91404 0.76827 0.05231 0.18234 0.04767 1.17435 0.81387 0.75324 0.40454 0.91349 0.89107 0.79297 -0.16018 -0.24734 0.20459 1.17434 0.81427 0.72985 0.64242 0.79887 0.93344 0.89402 0.08998 0.23755 0.17897 1.17442 0.81383 0.76783 0.36554 0.77796 0.92801 0.83156 0.02003 -0.07178 0.20034 1.17431 0.81399 0.74448 0.56640 0.90728 0.93043 0.80171 0.12567 0.22457 0.29944 1.17443 0.81402 0.77194 0.30769 0.77873 0.93518 0.82607 -0.00823 -0.13676 0.20082 1.17431 0.81410 0.74633 0.52718 0.90702 0.93358 0.79805 0.00194 0.14192 0.28963 1.17434 0.81408 0.74716 0.56652 0.93316 0.90854 0.78646 0.12078 0.08652 0.24452 1.17435 0.81430 0.74785 0.68478 0.96717 0.70484 0.96238 0.23138 0.06266 0.18748 1.17435 0.81432 0.74777 0.68570 0.96486 0.70923 0.96109 0.22711 0.06442 0.18852 0.52023 0.30209 0.51080 0.20762 0.51494 0.27008 0.51556 0.24211 0.51610 0.24843 0.51191 0.24081 0.46282 0.16981 0.49934 0.20108 0.49986 0.21488 0.51109 0.26197 0.51243 0.27582 0.51357 0.24683 0.51218 0.27182 0.51336 0.24431 0.51175 0.26633</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.460248 -0.278452 -0.271896 -0.637373 -0.177184 0.459411 -0.493709 0.192262 -0.588267 0.336106 -0.334057 -0.382081 -0.537195 -0.537354 0.177676 0.281578 0.214981 0.242332 0.235468 0.247279 0.367370 0.299580 0.285254 0.226937 0.211744 0.239604 0.215998 0.242321 0.221914</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">6.55782529e-01 3.11574328e-01 1.17568364e+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">1.6668 0.7919 2.9883</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5122</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.9399 -62.9048 -90.9379</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.5271 8.2154 3.7298</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3209 12.3561 -15.6771 -4.5271 8.2154 3.7298</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">50.8986 -21.2202 -3.0885 9.6050 36.9713 14.7150 -2.9755 -5.9813 3.7319 12.2694</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2449.0161 -1202.0122 -264.6518 -7.2147 60.7250 15.3410 15.7502 -10.7214 11.9085 -518.7202 -515.6568 -278.3944 27.5096 9.8520 -3.1130</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">-669.5925401</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.752E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.828E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.4690419,9.186464,-11.6555059,-3.3657625,6.1079198,2.7730468</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H15N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6557825 0.3115743 1.1756836</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.03693038"
                        y3="1.11555317"
                        z3="-1.44962262">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000062098 0.000003781 0.000035819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000016680 0.000034890 0.000073023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000052910 0.000000755 -0.000023844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000012274 -0.000056452 -0.000009477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000039877 0.000004535 -0.000073639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000101394 -0.000042560 0.000022206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000045332 0.000008204 0.000044700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021297 0.000052765 -0.000051134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000054714 0.000057901 0.000001567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000072823 -0.000077458 0.000014259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000086864 -0.000018200 0.000016114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000043863 0.000019947 -0.000009510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000080316 -0.000096035 -0.000031205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000039027 0.000085949 0.000002403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000227 -0.000002164 0.000020322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000023819 -0.000002360 -0.000019749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008345 -0.000005942 0.000019269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000019447 -0.000019369 -0.000004854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011022 -0.000002756 -0.000000599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008297 0.000012130 -0.000000206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000123401 -0.000000420 -0.000034907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009452 0.000008410 0.000013102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006735 -0.000003197 -0.000011811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010609 0.000032323 0.000011877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000024714 0.000028906 0.000006354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000011381 0.000000068 0.000006828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000021902 -0.000018626 -0.000009948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000010833 0.000014780 -0.000003354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000023993 -0.000019807 -0.000003607</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.68542786"
                        y3="-1.5326576"
                        z3="0.0761348"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.61408655"
                        y3="0.42543917"
                        z3="0.07544315"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.60457096"
                        y3="1.93438085"
                        z3="0.53595981"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.32174921"
                        y3="1.33261075"
                        z3="-0.19297221"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.17061038"
                        y3="0.34860661"
                        z3="-0.04754638"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.35468607"
                        y3="1.27070827"
                        z3="0.98274816"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.35634463"
                        y3="-1.06087367"
                        z3="0.05873558"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.15100028"
                        y3="0.85507252"
                        z3="-0.0397206"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.27185052"
                        y3="-0.00302537"
                        z3="0.06453851"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.76648624"
                        y3="-1.92068715"
                        z3="0.15339053"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.07365124"
                        y3="-1.39738356"
                        z3="0.15719063"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.89222701"
                        y3="-2.97741492"
                        z3="-0.01023743"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.85934641"
                        y3="1.86156354"
                        z3="-0.04618747"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.88214633"
                        y3="2.35851768"
                        z3="-0.2055614"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.59014011"
                        y3="0.21446614"
                        z3="1.18522846"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.90678417"
                        y3="1.71622061"
                        z3="1.89504334"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.28319704"
                        y3="1.93765627"
                        z3="-0.14004719"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.63466289"
                        y3="-3.00396191"
                        z3="0.22797962"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.94600303"
                        y3="-2.05392592"
                        z3="0.22825803"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.98418468"
                        y3="1.37756555"
                        z3="-1.20569363"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.46526305"
                        y3="1.52805693"
                        z3="0.91035722"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.60066124"
                        y3="2.9571768"
                        z3="0.60484462"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.41661257"
                        y3="-3.39725213"
                        z3="-0.91768976"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.50575383"
                        y3="-3.5022799"
                        z3="0.88653332"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.98312671"
                        y3="-3.10793373"
                        z3="-0.07134136"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.41233447"
                        y3="2.42242879"
                        z3="0.79892513"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.95382904"
                        y3="1.97105323"
                        z3="-0.02348333"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.46527144"
                        y3="2.26091897"
                        z3="-1.00170754"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,11,9,7,10,6,5,8,4,1,3,2/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:29OOONCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s2s6;s6;s3s9;s8;s10s11;s2;s3;s5;s7;s7;s9;s11;s12;s1;s4;s4;s13;s13;s13;s14;s14;s14;/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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000043260</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-May-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H15NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.03693"
                        y3="1.11555"
                        z3="-1.44962"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.68543"
                        y3="-1.53266"
                        z3="0.07614"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.61409"
                        y3="0.42544"
                        z3="0.07544"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.60457"
                        y3="1.93438"
                        z3="0.53596"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.32175"
                        y3="1.33261"
                        z3="-0.19297"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.17061"
                        y3="0.34861"
                        z3="-0.04755"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.35469"
                        y3="1.27071"
                        z3="0.98275"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.35635"
                        y3="-1.06087"
                        z3="0.05874"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1510"
                        y3="0.85507"
                        z3="-0.03972"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.27185"
                        y3="-0.00303"
                        z3="0.06454"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.76649"
                        y3="-1.92069"
                        z3="0.15339"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.07365"
                        y3="-1.39738"
                        z3="0.15719"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.89223"
                        y3="-2.97742"
                        z3="-0.01024"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.85935"
                        y3="1.86156"
                        z3="-0.04619"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.88215"
                        y3="2.35852"
                        z3="-0.20556"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.59014"
                        y3="0.21447"
                        z3="1.18523"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.90678"
                        y3="1.71622"
                        z3="1.89504"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.2832"
                        y3="1.93766"
                        z3="-0.14005"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.63466"
                        y3="-3.00396"
                        z3="0.22798"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.9460"
                        y3="-2.05393"
                        z3="0.22826"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.98419"
                        y3="1.37757"
                        z3="-1.20569"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.46526"
                        y3="1.52806"
                        z3="0.91036"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.60066"
                        y3="2.95718"
                        z3="0.60485"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.41661"
                        y3="-3.39725"
                        z3="-0.91769"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.50575"
                        y3="-3.50228"
                        z3="0.88653"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.98313"
                        y3="-3.10793"
                        z3="-0.07134"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.41233"
                        y3="2.42243"
                        z3="0.79893"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.95383"
                        y3="1.97105"
                        z3="-0.02348"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.46527"
                        y3="2.26092"
                        z3="-1.00171"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <formula concise="C 10 H 15 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</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/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,11,9,7,10,6,5,8,4,1,3,2/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:29OOONCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s2s6;s6;s3s9;s8;s10s11;s2;s3;s5;s7;s7;s9;s11;s12;s1;s4;s4;s13;s13;s13;s14;s14;s14;/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-12137.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=000043260-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000043260</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000123 0.000039 0.015100 0.004420</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">-9.765000e-07</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">910.5935355115</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">396</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.03693"
                                 y3="1.115553"
                                 z3="-1.449623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.685428"
                                 y3="-1.532658"
                                 z3="0.076135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.614087"
                                 y3="0.425439"
                                 z3="0.075443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.604571"
                                 y3="1.934381"
                                 z3="0.53596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.321749"
                                 y3="1.332611"
                                 z3="-0.192972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.17061"
                                 y3="0.348607"
                                 z3="-0.047546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.354686"
                                 y3="1.270708"
                                 z3="0.982748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.356345"
                                 y3="-1.060874"
                                 z3="0.058736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1510"
                                 y3="0.855073"
                                 z3="-0.039721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.271851"
                                 y3="-0.003025"
                                 z3="0.064539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.766486"
                                 y3="-1.920687"
                                 z3="0.153391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.073651"
                                 y3="-1.397384"
                                 z3="0.157191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.892227"
                                 y3="-2.977415"
                                 z3="-0.010237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.859346"
                                 y3="1.861564"
                                 z3="-0.046187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.882146"
                                 y3="2.358518"
                                 z3="-0.205561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.59014"
                                 y3="0.214466"
                                 z3="1.185228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.906784"
                                 y3="1.716221"
                                 z3="1.895043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.283197"
                                 y3="1.937656"
                                 z3="-0.140047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.634663"
                                 y3="-3.003962"
                                 z3="0.22798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.946003"
                                 y3="-2.053926"
                                 z3="0.228258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.984185"
                                 y3="1.377566"
                                 z3="-1.205694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.465263"
                                 y3="1.528057"
                                 z3="0.910357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.600661"
                                 y3="2.957177"
                                 z3="0.604845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.416613"
                                 y3="-3.397252"
                                 z3="-0.91769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.505754"
                                 y3="-3.50228"
                                 z3="0.886533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.983127"
                                 y3="-3.107934"
                                 z3="-0.071341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.412334"
                                 y3="2.422429"
                                 z3="0.798925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.953829"
                                 y3="1.971053"
                                 z3="-0.023483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.465271"
                                 y3="2.260919"
                                 z3="-1.001708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,11,9,7,10,6,5,8,4,1,3,2/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:29OOONCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s2s6;s6;s3s9;s8;s10s11;s2;s3;s5;s7;s7;s9;s11;s12;s1;s4;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.076445 0.000000 5.893732 5.649691 0.000000 2.659044 3.989349 7.389046 0.000000 1.462111 2.900767 5.025683 2.470778 0.000000 2.457067 2.418497 3.787474 3.827172 1.521359 0.000000 2.457940 3.021376 6.096223 1.484013 1.566240 2.584950 0.000000 3.136295 1.410441 4.239544 4.444127 2.593093 1.425633 3.206780 0.000000 3.495507 3.709448 2.502927 4.910374 2.523097 1.415352 3.675327 2.439802 0.000000 4.702074 4.242637 1.409006 6.205491 3.842421 2.470187 4.885729 2.833106 1.415454 0.000000 4.432556 2.483630 3.690422 5.840723 3.881319 2.463376 4.540325 1.417388 2.808912 2.439559 0.000000 5.078738 3.762385 2.387951 6.594417 4.370838 2.850809 5.235497 2.455160 2.442053 1.411419 1.408027 0.000000 4.341101 1.462036 6.473504 5.230315 4.351455 3.745368 4.387076 2.456994 4.893880 5.117825 2.865694 4.272320 0.000000 6.106737 6.502325 1.461985 7.486939 5.210094 4.304601 6.326295 5.130663 2.889326 2.451345 4.889891 3.721668 7.516489 0.000000 2.103848 3.983198 4.902231 2.853304 1.116196 2.137988 2.182609 3.469663 2.534074 3.949372 4.599829 4.793237 5.434206 4.770127 0.000000 2.839091 2.258547 6.306232 2.099697 2.181398 2.718796 1.100947 2.808081 3.988359 4.994217 4.109806 5.040423 3.479127 6.769430 3.073841 0.000000 3.400666 3.729965 5.954585 2.185676 2.202097 2.942502 1.109676 3.672620 3.719534 4.875197 4.838060 5.344018 5.065622 6.085865 2.423833 1.796129 0.000000 3.662525 4.571930 2.786805 4.934296 2.674813 2.155734 3.865188 3.423273 1.095229 2.187587 3.903832 3.440299 5.853041 2.578981 2.206836 4.441675 3.790330 0.000000 5.188657 2.751475 4.545440 6.515611 4.776046 3.458916 5.270549 2.187769 3.902617 3.422385 1.093812 2.157960 2.538233 5.843551 5.589710 4.655530 5.614105 4.997562 0.000000 6.139259 4.663155 2.572341 7.675369 5.464410 3.944808 6.302361 3.452592 3.428720 2.165059 2.184869 1.094119 4.931347 4.029960 5.857695 6.058900 6.367238 4.339735 2.498972 0.000000 1.012642 3.435005 6.788597 1.930876 1.947131 3.211895 2.279686 3.801357 4.328077 5.580810 5.176207 5.927859 4.646219 6.957918 2.526084 2.687858 3.300008 4.433943 5.860825 6.999892 0.000000 3.411227 4.217984 8.196874 1.022772 3.337247 4.555516 2.127441 4.930622 5.735675 6.960483 6.311738 7.202976 5.269467 8.386019 3.843653 2.305897 2.747877 5.857979 6.856681 8.259705 2.587259 0.000000 3.171383 4.909814 7.664369 1.025121 2.910183 4.358383 2.130597 5.193126 5.235703 6.598570 6.562724 7.166618 6.206163 7.568085 2.899220 2.980010 2.464508 5.044438 7.322238 8.252986 2.480578 1.698016 0.000000 4.586192 2.129944 6.395875 5.943616 4.786002 4.042417 5.126548 2.745221 5.044376 5.107868 2.844887 4.163746 1.107223 7.500027 5.824231 4.340960 5.856564 6.029506 2.382220 4.706394 5.033797 6.074100 6.889626 0.000000 5.202322 2.137391 6.503662 5.838255 4.957354 4.181440 4.848851 2.822561 5.186792 5.214476 2.863915 4.216001 1.108621 7.643630 5.994206 3.883209 5.330166 6.198792 2.294210 4.727494 5.511449 5.836399 6.796511 1.809474 0.000000 4.542333 2.046281 7.485286 5.116634 4.742722 4.456287 4.547367 3.332770 5.726904 6.105220 3.939500 5.343146 1.100378 8.456712 5.857835 3.573758 5.319554 6.607891 3.631640 6.029534 4.626712 4.965166 6.133853 1.803879 1.804345 0.000000 6.038077 6.492481 2.133565 7.038771 4.958135 4.225487 5.883772 5.185000 2.876380 2.779002 5.126391 4.098154 7.612583 1.108424 4.410854 6.407341 5.476607 2.376951 6.122675 4.536615 6.784224 7.928988 7.036030 7.754623 7.700483 8.499659 0.000000 7.185852 7.507706 2.047832 8.576744 6.310247 5.375201 7.410626 6.115332 3.963229 3.331327 5.719333 4.435587 8.447248 1.100180 5.851657 7.839518 7.128372 3.672634 6.593118 4.505019 8.047479 9.475632 8.634034 8.378594 8.515381 9.423039 1.804523 0.000000 5.637970 6.487116 2.133398 7.242494 4.942810 4.217463 6.228201 5.173355 2.873617 2.772468 5.109161 4.082013 7.558171 1.108061 4.420793 6.755639 6.127547 2.368207 6.102741 4.516674 6.512865 8.190632 7.279642 7.473604 7.841620 8.442275 1.808637 1.804647 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H15NO3</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="1.915028"
                                 y3="-1.111054"
                                 z3="1.498225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.657817"
                                 y3="1.555184"
                                 z3="-0.014895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.693001"
                                 y3="-0.256023"
                                 z3="-0.100212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.487195"
                                 y3="-1.960554"
                                 z3="-0.470825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.211801"
                                 y3="-1.300571"
                                 z3="0.230422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.090287"
                                 y3="-0.284327"
                                 z3="0.075546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.262394"
                                 y3="-1.259935"
                                 z3="-0.930487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.316157"
                                 y3="1.120125"
                                 z3="-0.018943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.244504"
                                 y3="-0.754104"
                                 z3="0.046154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.339781"
                                 y3="0.135196"
                                 z3="-0.067967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.781186"
                                 y3="2.011135"
                                 z3="-0.123476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.102058"
                                 y3="1.524104"
                                 z3="-0.148753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.903015"
                                 y3="2.993131"
                                 z3="0.083769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.979314"
                                 y3="-1.685561"
                                 z3="0.008626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.744036"
                                 y3="-2.314026"
                                 z3="0.23023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.529597"
                                 y3="-0.20936"
                                 z3="-1.122785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.815223"
                                 y3="-1.687305"
                                 z3="-1.851775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.407794"
                                 y3="-1.833228"
                                 z3="0.137564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.618611"
                                 y3="3.090802"
                                 z3="-0.189152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.954957"
                                 y3="2.204873"
                                 z3="-0.22757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.858044"
                                 y3="-1.397577"
                                 z3="1.265697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.363882"
                                 y3="-1.575818"
                                 z3="-0.830632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.456142"
                                 y3="-2.98241"
                                 z3="-0.546443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.426472"
                                 y3="3.420327"
                                 z3="0.987291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.543695"
                                 y3="3.533962"
                                 z3="-0.814803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.996129"
                                 y3="3.093144"
                                 z3="0.160789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.536107"
                                 y3="-2.253325"
                                 z3="-0.83388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.075968"
                                 y3="-1.764691"
                                 z3="-0.02991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.609768"
                                 y3="-2.101504"
                                 z3="0.966868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,11,9,7,10,6,5,8,4,1,3,2/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:29OOONCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s2s6;s6;s3s9;s8;s10s11;s2;s3;s5;s7;s7;s9;s11;s12;s1;s4;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9333490 0.4443158 0.3248525</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= 6555 NPrTT= 33235 LenC2= 6066 LenP2D= 20315.</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= 170 RedAO= T EigKep= 4.63D-04 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29.</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">-669.369971118315</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.428020189117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058049070802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.576797640365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148777451249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.587377872519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010580232153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592031566795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004653694276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592499260076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000467693281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592510008912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010748836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592516055530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006046618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592526450689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010395160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592526539025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592526617422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592526695064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592526700165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592526700538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592526700551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.592526700565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-669.592526701</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.663914146950e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.386327714257e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.139750237350e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=108248032.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107632 IEndB=      107632 NGot=   402653184 MDV=   296905173</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905173 LenY=   296875832</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=  14535 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652720 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=108148957.</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= 14535 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 6.89D-15 1.11D-09 XBig12= 3.01D+02 1.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 6.89D-15 1.11D-09 XBig12= 1.35D+02 2.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 6.89D-15 1.11D-09 XBig12= 5.38D-01 7.86D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 6.89D-15 1.11D-09 XBig12= 2.08D-04 1.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 6.89D-15 1.11D-09 XBig12= 2.81D-08 1.22D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.89D-15 1.11D-09 XBig12= 2.00D-12 1.35D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.89D-15 1.11D-09 XBig12= 8.77D-16 3.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 405 with 90 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 129.81 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">171.646 8.194 139.559 1.278 -1.095 78.221</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">298.960 10.196 249.460 8.615 -5.670 124.499</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">PT1284.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-12T01:07:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-18.78192 -18.78188 -18.71555 -13.99288 -9.95235 -9.95110 -9.94509 -9.94392 -9.93644 -9.91805 -9.90528 -9.90069 -9.89864 -9.89726 -0.95761 -0.95661 -0.89424 -0.80418 -0.76917 -0.69703 -0.67592 -0.64520 -0.63711 -0.60441 -0.56222 -0.53830 -0.50633 -0.47298 -0.45930 -0.45204 -0.43815 -0.41369 -0.40878 -0.40364 -0.40249 -0.39973 -0.38455 -0.37654 -0.36585 -0.35406 -0.34194 -0.33117 -0.31619 -0.31205 -0.29096 -0.27551 -0.26937 -0.24933 -0.23442 -0.22096 -0.20420 -0.18074 -0.16608</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.03378 -0.00976 0.04319 0.05057 0.05802 0.09394 0.09608 0.10154 0.10338 0.11294 0.12472 0.13496 0.13810 0.15649 0.15854 0.16549 0.17292 0.17366 0.17657 0.17960 0.19145 0.19184 0.19877 0.20447 0.21528 0.22651 0.23807 0.23998 0.26061 0.26570 0.28859 0.29776 0.30124 0.30630 0.31027 0.32005 0.33181 0.33389 0.34612 0.36298 0.36891 0.38234 0.38727 0.39391 0.39738 0.40886 0.41743 0.42991 0.44413 0.45571 0.46754 0.47524 0.49486 0.49969 0.53741 0.54398 0.56014 0.59300 0.59574 0.61041 0.64125 0.65748 0.66176 0.66860 0.70424 0.74041 0.76752 0.78059 0.80015 0.81103 0.82181 0.85878 0.88047 0.89363 0.92417 0.93393 0.95937 0.96418 0.97658 0.99450 0.99801 1.02474 1.03629 1.04881 1.05622 1.06392 1.08075 1.09043 1.10949 1.11882 1.15832 1.17280 1.19906 1.21984 1.24753 1.29498 1.33638 1.36883 1.43446 1.46762 1.76351 1.78512 1.83834 22.30185 22.51902 22.51992 22.54138 22.58325 22.59755 22.66165 22.68666 22.73105 22.80545 31.44750 41.55474 41.57158 41.58763</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.460244 -0.278480 -0.271901 -0.637365 -0.177163 0.459302 -0.493722 0.192388 -0.588188 0.336116 -0.334064 -0.382119 -0.537218 -0.537378 0.177671 0.281581 0.214984 0.242321 0.235457 0.247290 0.367365 0.299577 0.285250 0.226941 0.211744 0.239609 0.216006 0.242319 0.221919</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.092878 -0.278480 -0.271901 -0.052538 0.000508 0.459302 0.002844 0.192388 -0.345868 0.336116 -0.098606 -0.134829 0.141076 0.142866</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">6.63384339e-01 -3.22304642e-01 -1.16849127e+00</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.71645740e+02 8.19377723e+00 1.39559240e+02 1.27793109e+00 -1.09470487e+00 7.82212590e+01</array>
                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-12.5866 -2.9689 -0.0007 -0.0006 -0.0004 3.8346 56.7769 61.3164 64.8463</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">56.7626 61.2866 64.7846 82.1836 121.2784 158.9758 167.9084 179.5635 229.1139 252.4660 259.9380 272.2142 286.2380 313.7811 333.9970 381.5293 413.1263 437.0258 480.9096 506.9703 573.5354 609.5936 646.8498 674.9695 700.5917 737.7433 747.1327 761.1707 807.5969 847.9146 864.5185 917.7108 927.7110 944.5925 987.5833 1005.8219 1033.8051 1060.4926 1105.4097 1110.2365 1113.6737 1144.9010 1148.1707 1158.6774 1177.6670 1200.8251 1247.2039 1274.8879 1277.6191 1296.9766 1330.4670 1357.7223 1379.2348 1393.6306 1430.7001 1437.9109 1447.4456 1466.0001 1466.0146 1472.1721 1473.6971 1476.4177 1497.7178 1592.7833 1619.5443 1639.6814 2886.1915 2952.3714 2953.4188 2966.3712 3037.1136 3040.8093 3095.6596 3118.0786 3119.7212 3142.3203 3151.7344 3172.8397 3202.3092 3469.8162 3596.1065</array>
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                        <array dataType="xsd:double" id="a1.46" size="3">0.000034560 -0.000049041 -0.000011833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000020706 0.000022280 0.000002009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000006242 0.000010330 -0.000003170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000123062 -0.000025192 -0.000038300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000007998 0.000010621 0.000007965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000003711 0.000000097 -0.000012435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000000620 0.000027660 0.000007565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000028240 0.000041277 0.000005426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000014318 -0.000006630 0.000007383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000019986 -0.000012564 -0.000009573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000011853 0.000015028 -0.000001538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000012080 -0.000018707 -0.000009533</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.685428"
                        y3="-1.532658"
                        z3="0.076135"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.614087"
                        y3="0.425439"
                        z3="0.075443"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.604571"
                        y3="1.934381"
                        z3="0.53596"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.321749"
                        y3="1.332611"
                        z3="-0.192972"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.17061"
                        y3="0.348607"
                        z3="-0.047546"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.354686"
                        y3="1.270708"
                        z3="0.982748"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.356345"
                        y3="-1.060874"
                        z3="0.058736"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1510"
                        y3="0.855073"
                        z3="-0.039721"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.271851"
                        y3="-0.003025"
                        z3="0.064539"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.766486"
                        y3="-1.920687"
                        z3="0.153391"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.073651"
                        y3="-1.397384"
                        z3="0.157191"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.892227"
                        y3="-2.977415"
                        z3="-0.010237"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.859346"
                        y3="1.861564"
                        z3="-0.046187"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.882146"
                        y3="2.358518"
                        z3="-0.205561"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.59014"
                        y3="0.214466"
                        z3="1.185228"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.906784"
                        y3="1.716221"
                        z3="1.895043"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.283197"
                        y3="1.937656"
                        z3="-0.140047"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.634663"
                        y3="-3.003962"
                        z3="0.22798"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.946003"
                        y3="-2.053926"
                        z3="0.228258"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.984185"
                        y3="1.377566"
                        z3="-1.205694"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.465263"
                        y3="1.528057"
                        z3="0.910357"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.600661"
                        y3="2.957177"
                        z3="0.604845"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.416613"
                        y3="-3.397252"
                        z3="-0.91769"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.505754"
                        y3="-3.50228"
                        z3="0.886533"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.983127"
                        y3="-3.107934"
                        z3="-0.071341"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.412334"
                        y3="2.422429"
                        z3="0.798925"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.953829"
                        y3="1.971053"
                        z3="-0.023483"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.465271"
                        y3="2.260919"
                        z3="-1.001708"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,11,9,7,10,6,5,8,4,1,3,2/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:29OOONCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s2s6;s6;s3s9;s8;s10s11;s2;s3;s5;s7;s7;s9;s11;s12;s1;s4;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
