<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000097957</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.9055"
                        y3="-0.3258"
                        z3="-0.2078"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.4633"
                        y3="0.2270"
                        z3="-0.6490"/>
                  <atom elementType="N" id="a3" x3="0.1495" y3="0.2969" z3="0.1355"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.5811"
                        y3="-0.9075"
                        z3="-0.5874"/>
                  <atom elementType="C" id="a5" x3="1.1656" y3="1.3510" z3="0.0094"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.1450"
                        y3="0.7621"
                        z3="-0.3579"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.9388"
                        y3="-1.3669"
                        z3="-0.0635"/>
                  <atom elementType="C" id="a8" x3="2.5099" y3="0.8385" z3="0.5183"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.2333"
                        y3="-0.2833"
                        z3="-0.1389"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.4088"
                        y3="-0.5921"
                        z3="1.3415"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.6535"
                        y3="-0.7035"
                        z3="-1.6636"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.1030"
                        y3="-1.7473"
                        z3="-0.4409"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.8764"
                        y3="2.2308"
                        z3="0.5955"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.2663"
                        y3="1.6587"
                        z3="-1.0397"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.0988"
                        y3="1.0240"
                        z3="-1.4240"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.4328"
                        y3="1.6871"
                        z3="0.1602"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.8848"
                        y3="-1.6731"
                        z3="0.9885"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.2900"
                        y3="-2.2280"
                        z3="-0.6412"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.2804"
                        y3="1.6016"
                        z3="0.3688"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.4754"
                        y3="0.6074"
                        z3="1.5900"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.0526"
                        y3="-1.2049"
                        z3="-0.6970"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.5267"
                        y3="-1.0750"
                        z3="1.7717"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.6255"
                        y3="0.3175"
                        z3="1.9131"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.2658"
                        y3="-1.2592"
                        z3="1.4875"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.6815"
                        y3="1.0358"
                        z3="-0.1551"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <formula concise="C 7 H 15 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">130.0804</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/C7H15NO2/c1-7(9)6-8-2-4-10-5-3-8/h7,9H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,4,5,7,8,6,9,3,2,1/E:(2,3)(4,5)/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s2s6;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17645.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=000097957.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">000097957</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 14 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="25">15.9949146 15.9949146 14.0030740 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="25">0 0 2 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="25">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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">7 8 9 25 4 5 6 7 11 12 8 13 14 9 15 16 17 18 19 20 10 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.428 1.428 1.426 0.9725 1.4695 1.4695 1.4614 1.5261 1.0978 1.093 1.526 1.096 1.0979 1.5249 1.0988 1.0986 1.097 1.0948 1.0947 1.0969 1.5224 1.0925 1.0938 1.0959 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">7 9 4 4 5 3 3 3 7 7 11 3 3 3 8 8 13 3 3 3 9 9 15 1 1 1 4 4 17 1 1 1 5 5 19 2 2 2 6 6 10 9 9 9 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">8 25 5 6 6 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 10 21 10 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">110.8238 108.0281 110.0359 110.7923 110.8047 109.8249 110.4468 112.331 109.5012 106.2315 108.3884 109.852 110.3328 110.27 108.8871 109.3887 108.0722 111.4371 111.4828 109.9297 109.4369 108.8167 105.5397 110.3716 109.4953 107.6348 111.6821 109.9393 107.5949 110.3824 107.6935 109.4949 109.9 111.6462 107.6043 108.5961 108.723 105.1776 111.1608 112.7632 110.1648 112.2744 111.1996 110.0717 108.7087 108.0316 106.3283</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">8 8 8 7 7 7 25 25 25 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 2 2 2 6 6 6 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">7 7 7 8 8 8 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">4 17 18 5 19 20 6 10 21 7 11 12 7 11 12 8 13 14 8 13 14 9 15 16 9 15 16 1 17 18 1 17 18 1 17 18 1 19 20 1 19 20 1 19 20 2 10 21 2 10 21 2 10 21 22 23 24 22 23 24 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">59.7744 -63.5607 179.7583 -59.7331 -179.7115 63.5639 -61.083 59.994 177.9686 56.6425 -64.2299 174.6317 179.522 58.6496 -62.4889 -56.612 -176.6661 64.0246 -179.4842 60.4617 -58.8477 61.7891 -60.8075 -177.4836 -175.778 61.6254 -55.0507 -58.0212 64.034 -176.6072 63.4197 -174.5251 -55.1663 -179.7309 -57.6757 61.6831 57.946 176.5865 -64.0917 178.8748 -62.4847 56.8371 -63.2216 55.4189 174.7407 -179.5759 60.8596 -63.4243 -55.8119 -175.3764 60.3397 59.0468 -60.5177 175.1984 174.6739 -63.2764 54.2895 -65.8373 56.2125 173.7784 59.9052 -178.0451 -60.4791</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4095 NPrTT= 20355 LenC2= 3947 LenP2D= 13945.</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= 130 RedAO= T EigKep= 3.09D-03 NBF= 130</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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 8 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="69">0.00156 0.00426 0.00564 0.00758 0.01025 0.01288 0.01444 0.02273 0.03315 0.03779 0.04345 0.04528 0.04814 0.05016 0.05194 0.05588 0.05626 0.05681 0.05794 0.05822 0.06327 0.06410 0.07773 0.08693 0.08939 0.09024 0.09349 0.09503 0.10892 0.11427 0.11672 0.13062 0.13475 0.15049 0.15479 0.15865 0.16010 0.16148 0.16615 0.17133 0.18962 0.19706 0.21420 0.24532 0.27800 0.28462 0.30032 0.30342 0.32364 0.33830 0.33871 0.33909 0.33924 0.34026 0.34084 0.34131 0.34169 0.34252 0.34275 0.34381 0.34433 0.34476 0.34643 0.35121 0.35652 0.39077 0.40217 0.42936 0.52802</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.85080496D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00132915 0.00000117 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000101 0.00000036 0.00000036</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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="135">2.78226 2.78339 2.79857 1.87422 2.81030 2.80864 2.80106 2.90515 2.11535 2.08910 2.90507 2.09110 2.11505 2.92827 2.11119 2.09667 2.10054 2.08365 2.08369 2.10067 2.90058 2.08630 2.08617 2.09566 2.08580 1.91131 1.89059 1.91940 1.97210 1.97509 1.91988 1.93916 1.91330 1.90575 1.90411 1.88094 1.91793 1.90168 1.94994 1.90763 1.90037 1.88568 1.97374 1.96204 1.88398 1.88392 1.88761 1.86844 1.94229 1.91455 1.84142 1.91133 1.93936 1.91381 1.94052 1.84136 1.91377 1.94140 1.91097 1.91476 1.90472 1.95217 1.79330 1.96919 1.91750 1.91892 1.91732 1.93314 1.93346 1.87931 1.90895 1.89059 1.00818 -1.10966 3.11339 -1.01197 -3.11863 1.10375 -1.27431 0.91708 2.97440 1.00323 -1.10912 3.09697 -3.05449 1.11634 -0.96075 -1.00682 -3.09648 1.10455 3.05257 0.96290 -1.11925 1.37310 -0.76583 -2.82258 -2.71420 1.43005 -0.62670 -1.01245 1.10728 -3.05901 1.11983 -3.04362 -0.92673 -3.11175 -0.99202 1.12487 1.02013 3.06679 -1.09723 3.10616 -1.13036 0.98880 -1.12079 0.92587 3.04503 -2.99017 1.11152 -1.03639 -0.80830 -2.98980 1.14548 1.20760 -0.97390 -3.12181 3.14128 -1.06802 1.03034 -0.98646 1.08743 -3.09739 1.16066 -3.04864 -0.95028</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="135">-0.00001 -0.00004 -0.00020 0.00008 0.00001 0.00004 0.00005 0.00002 0.00004 0.00000 0.00003 0.00001 0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00006 0.00008 0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00010 0.00006 0.00000 -0.00001 0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00002 -0.00005 0.00001 -0.00007 0.00000 0.00006 0.00006 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00005 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="135">-0.00025 -0.00035 -0.00045 0.00004 -0.00011 -0.00004 -0.00011 0.00011 0.00006 0.00004 0.00010 -0.00001 0.00008 0.00013 0.00006 0.00002 0.00006 0.00000 0.00002 0.00008 0.00012 0.00007 0.00000 -0.00004 0.00003 0.00014 0.00021 0.00004 -0.00001 -0.00003 -0.00010 0.00003 0.00001 -0.00002 0.00009 0.00001 -0.00003 0.00001 0.00004 -0.00004 -0.00001 0.00004 -0.00021 -0.00003 -0.00018 0.00004 0.00035 0.00006 0.00005 0.00013 0.00006 -0.00020 -0.00008 0.00005 0.00008 0.00012 0.00013 -0.00006 -0.00021 -0.00004 0.00030 0.00018 -0.00005 0.00005 -0.00034 -0.00016 -0.00011 0.00011 -0.00011 0.00004 -0.00005 0.00012 -0.00009 0.00004 -0.00012 0.00021 0.00016 0.00008 0.00000 0.00041 0.00028 0.00006 0.00014 0.00011 0.00005 0.00012 0.00009 0.00002 0.00008 0.00001 0.00002 0.00008 0.00001 -0.00047 -0.00034 -0.00028 -0.00045 -0.00032 -0.00026 0.00002 0.00008 -0.00005 -0.00002 0.00004 -0.00009 0.00002 0.00008 -0.00004 -0.00021 -0.00005 -0.00029 -0.00025 -0.00008 -0.00032 -0.00023 -0.00007 -0.00031 0.00103 0.00054 0.00096 0.00088 0.00039 0.00080 0.00115 0.00066 0.00107 -0.00126 -0.00121 -0.00106 -0.00069 -0.00064 -0.00049 -0.00121 -0.00116 -0.00101</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="135">0.00005 0.00001 -0.00031 0.00010 0.00011 0.00010 0.00029 0.00006 0.00008 -0.00004 0.00013 0.00003 0.00003 -0.00012 0.00002 0.00004 0.00000 -0.00004 -0.00003 0.00002 -0.00022 0.00017 0.00006 0.00000 -0.00009 0.00024 0.00027 -0.00006 -0.00001 0.00006 0.00009 -0.00008 -0.00002 0.00026 -0.00013 -0.00014 -0.00008 0.00000 -0.00005 -0.00009 0.00025 -0.00002 -0.00036 0.00031 0.00012 -0.00026 -0.00007 0.00028 -0.00002 -0.00009 -0.00014 -0.00016 0.00010 0.00033 0.00013 -0.00013 -0.00003 0.00003 -0.00023 0.00024 0.00011 0.00000 0.00069 -0.00047 -0.00026 0.00003 -0.00030 -0.00002 -0.00026 -0.00016 0.00030 0.00047 -0.00046 -0.00017 -0.00043 0.00036 0.00034 0.00014 0.00105 0.00053 0.00096 0.00023 -0.00012 0.00012 0.00025 -0.00010 0.00014 -0.00012 0.00004 0.00010 -0.00011 0.00006 0.00012 0.00101 0.00140 0.00079 0.00097 0.00135 0.00074 0.00016 -0.00008 0.00029 0.00029 0.00005 0.00042 0.00020 -0.00004 0.00033 -0.00015 -0.00021 -0.00004 -0.00026 -0.00032 -0.00015 -0.00019 -0.00026 -0.00009 0.00077 0.00102 0.00151 0.00072 0.00098 0.00146 0.00088 0.00114 0.00162 0.00012 -0.00028 0.00012 -0.00009 -0.00050 -0.00010 -0.00074 -0.00115 -0.00075</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="135">-0.00020 -0.00034 -0.00076 0.00013 0.00000 0.00006 0.00018 0.00017 0.00015 0.00000 0.00023 0.00002 0.00011 0.00001 0.00009 0.00006 0.00006 -0.00004 -0.00001 0.00010 -0.00010 0.00025 0.00006 -0.00004 -0.00006 0.00038 0.00048 -0.00002 -0.00002 0.00003 -0.00001 -0.00005 -0.00001 0.00024 -0.00004 -0.00013 -0.00011 0.00000 -0.00001 -0.00013 0.00024 0.00002 -0.00058 0.00029 -0.00006 -0.00023 0.00029 0.00034 0.00003 0.00004 -0.00008 -0.00037 0.00003 0.00037 0.00022 -0.00001 0.00010 -0.00004 -0.00044 0.00020 0.00041 0.00018 0.00064 -0.00042 -0.00060 -0.00013 -0.00041 0.00008 -0.00037 -0.00012 0.00025 0.00059 -0.00055 -0.00014 -0.00055 0.00057 0.00050 0.00022 0.00105 0.00094 0.00124 0.00029 0.00002 0.00023 0.00029 0.00003 0.00023 -0.00011 0.00012 0.00011 -0.00008 0.00014 0.00013 0.00054 0.00106 0.00051 0.00052 0.00104 0.00049 0.00018 0.00000 0.00024 0.00027 0.00009 0.00033 0.00022 0.00004 0.00029 -0.00036 -0.00026 -0.00033 -0.00051 -0.00041 -0.00047 -0.00043 -0.00033 -0.00040 0.00180 0.00156 0.00246 0.00160 0.00136 0.00227 0.00203 0.00179 0.00269 -0.00114 -0.00150 -0.00095 -0.00079 -0.00114 -0.00059 -0.00195 -0.00231 -0.00176</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="135">2.78205 2.78305 2.79781 1.87435 2.81030 2.80870 2.80124 2.90532 2.11550 2.08910 2.90530 2.09113 2.11515 2.92828 2.11128 2.09673 2.10061 2.08361 2.08368 2.10077 2.90048 2.08654 2.08623 2.09562 2.08574 1.91169 1.89107 1.91938 1.97208 1.97512 1.91987 1.93911 1.91329 1.90599 1.90408 1.88081 1.91782 1.90168 1.94992 1.90750 1.90061 1.88569 1.97317 1.96233 1.88392 1.88369 1.88789 1.86878 1.94232 1.91459 1.84134 1.91096 1.93939 1.91419 1.94074 1.84135 1.91387 1.94136 1.91053 1.91496 1.90513 1.95235 1.79394 1.96877 1.91690 1.91879 1.91691 1.93323 1.93309 1.87919 1.90920 1.89118 1.00763 -1.10980 3.11284 -1.01140 -3.11812 1.10397 -1.27326 0.91801 2.97564 1.00352 -1.10910 3.09719 -3.05420 1.11637 -0.96052 -1.00692 -3.09636 1.10466 3.05248 0.96304 -1.11912 1.37364 -0.76477 -2.82207 -2.71368 1.43109 -0.62621 -1.01227 1.10728 -3.05877 1.12010 -3.04353 -0.92640 -3.11153 -0.99198 1.12516 1.01977 3.06652 -1.09756 3.10566 -1.13077 0.98833 -1.12122 0.92554 3.04464 -2.98837 1.11308 -1.03393 -0.80670 -2.98844 1.14774 1.20963 -0.97211 -3.11911 3.14014 -1.06951 1.02940 -0.98724 1.08629 -3.09798 1.15871 -3.05094 -0.95204</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">0.000204 0.000031 0.005460 0.001329</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.623775e-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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">7 8 9 25 4 5 6 7 11 12 8 13 14 9 15 16 17 18 19 20 10 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4723 1.4729 1.4809 0.9918 1.4871 1.4863 1.4823 1.5373 1.1194 1.1055 1.5373 1.1066 1.1192 1.5496 1.1172 1.1095 1.1116 1.1026 1.1026 1.1116 1.5349 1.104 1.104 1.109 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-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 =   -0.0001|-DE/DX =    0.0001|-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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">7 9 4 4 5 3 3 3 7 7 11 3 3 3 8 8 13 3 3 3 9 9 15 1 1 1 4 4 17 1 1 1 5 5 19 2 2 2 6 6 10 9 9 9 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">8 25 5 6 6 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 10 21 10 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">109.51 108.323 109.9736 112.9932 113.1646 110.0009 111.1057 109.624 109.1912 109.0977 107.7701 109.8891 108.9581 111.7232 109.2993 108.8833 108.0415 113.0872 112.4168 107.944 107.9406 108.1519 107.0538 111.2848 109.6959 105.5058 109.5111 111.1172 109.6535 111.1837 105.5021 109.6512 111.234 109.4907 109.7075 109.1324 111.851 102.7483 112.8262 109.8646 109.9461 109.8542 110.7609 110.7789 107.6766 109.3746 108.3228</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">8 8 8 7 7 7 25 25 25 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 2 2 2 6 6 6 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">7 7 7 8 8 8 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">4 17 18 5 19 20 6 10 21 7 11 12 7 11 12 8 13 14 8 13 14 9 15 16 9 15 16 1 17 18 1 17 18 1 17 18 1 19 20 1 19 20 1 19 20 2 10 21 2 10 21 2 10 21 22 23 24 22 23 24 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">57.7646 -63.5791 178.3843 -57.9817 -178.6842 63.2401 -73.0126 52.5446 170.4204 57.4807 -63.548 177.4432 -175.0095 63.9617 -55.047 -57.6863 -177.4154 63.2859 174.8993 55.1701 -64.1286 78.6729 -43.879 -161.722 -155.5123 81.9358 -35.9072 -58.0089 63.4425 -175.2683 64.1617 -174.3868 -53.0977 -178.2902 -56.8387 64.4504 58.4491 175.7139 -62.8668 177.9701 -64.765 56.6543 -64.2166 53.0482 174.4675 -171.324 63.6853 -59.3808 -46.3122 -171.3029 65.631 69.1905 -55.8002 -178.8664 179.9823 -61.1928 59.0344 -56.5197 62.3052 -177.4676 66.5011 -174.674</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.9055"
                                 y3="-0.3258"
                                 z3="-0.2078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.4633"
                                 y3="0.2270"
                                 z3="-0.6490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="0.1495" y3="0.2969" z3="0.1355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.5811"
                                 y3="-0.9075"
                                 z3="-0.5874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.1656" y3="1.3510" z3="0.0094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.1450"
                                 y3="0.7621"
                                 z3="-0.3579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.9388"
                                 y3="-1.3669"
                                 z3="-0.0635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.5099" y3="0.8385" z3="0.5183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.2333"
                                 y3="-0.2833"
                                 z3="-0.1389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.4088"
                                 y3="-0.5921"
                                 z3="1.3415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.6535"
                                 y3="-0.7035"
                                 z3="-1.6636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.1030"
                                 y3="-1.7473"
                                 z3="-0.4409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.8764"
                                 y3="2.2308"
                                 z3="0.5955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.2663"
                                 y3="1.6587"
                                 z3="-1.0397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.0988"
                                 y3="1.0240"
                                 z3="-1.4240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.4328"
                                 y3="1.6871"
                                 z3="0.1602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.8848"
                                 y3="-1.6731"
                                 z3="0.9885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.2900"
                                 y3="-2.2280"
                                 z3="-0.6412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.2804"
                                 y3="1.6016"
                                 z3="0.3688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.4754"
                                 y3="0.6074"
                                 z3="1.5900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.0526"
                                 y3="-1.2049"
                                 z3="-0.6970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.5267"
                                 y3="-1.0750"
                                 z3="1.7717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.6255"
                                 y3="0.3175"
                                 z3="1.9131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.2658"
                                 y3="-1.2592"
                                 z3="1.4875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.6815"
                                 y3="1.0358"
                                 z3="-0.1551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">130.0804</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NO2/c1-7(9)6-8-2-4-10-5-3-8/h7,9H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,4,5,7,8,6,9,3,2,1/E:(2,3)(4,5)/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s2s6;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 6.407953 0.000000 2.846251 3.697655 0.000000 2.425965 4.200959 1.469504 0.000000 2.426126 4.808699 1.469519 2.408035 0.000000 4.196738 2.396995 1.461364 2.412396 2.412589 0.000000 1.428013 5.662686 2.451413 1.526063 2.826682 3.758874 0.000000 1.428046 6.116832 2.451806 2.826899 1.526033 3.759236 2.351263 0.000000 5.139438 1.426011 2.467724 2.917469 3.774315 1.524867 4.311182 4.918160 0.000000 5.541934 2.396870 2.964735 3.572063 4.280942 2.513764 4.634217 5.188245 1.522413 0.000000 2.708046 4.340885 2.119334 1.097754 2.698545 2.662224 2.156946 3.253409 3.291640 4.291936 0.000000 3.335576 3.902920 2.138866 1.093032 3.378103 2.718408 2.110943 3.799167 2.602437 3.134988 1.776740 0.000000 3.361360 4.939331 2.116590 3.366806 1.095992 2.674343 3.808729 2.147739 4.065744 4.395204 3.709897 4.225947 0.000000 2.705046 4.956968 2.117271 2.694338 1.097921 2.661411 3.249535 2.155605 4.102439 4.923675 2.518881 3.719460 1.775725 0.000000 4.397217 2.612794 2.125786 2.693076 2.699828 1.098770 4.098094 4.102396 2.155831 3.460617 2.472290 3.104546 3.071834 2.478755 0.000000 4.796669 2.628617 2.106404 3.368479 2.624383 1.098582 4.554629 4.048857 2.147728 2.746416 3.659763 3.731594 2.411950 2.953931 1.749556 0.000000 2.070792 5.907111 2.760394 2.183858 3.258998 4.113719 1.096986 2.630584 4.490136 4.441641 3.080561 2.449498 4.051142 3.949307 4.690029 4.794110 0.000000 2.045737 6.255202 3.400018 2.160313 3.807466 4.562914 1.094793 3.285760 4.949182 5.355930 2.459173 2.449008 4.838242 4.038960 4.761538 5.461638 1.768622 0.000000 2.046433 6.957222 3.399883 3.807377 2.159710 4.562567 3.286148 1.094688 5.849059 6.174582 4.042863 4.828886 2.495296 2.458400 4.767090 4.718589 3.613224 4.082503 0.000000 2.070733 6.358143 2.760759 3.259504 2.183303 4.114066 2.630563 1.096877 5.094536 5.035470 3.952682 4.039469 2.486214 3.079363 4.693896 4.299315 2.431315 3.612772 1.768555 0.000000 5.059139 2.010651 2.792437 2.652703 4.169944 2.192673 4.044606 5.144788 1.092463 2.158213 2.916967 2.039786 4.696129 4.396902 2.531059 3.079384 4.308508 4.461841 6.119907 5.386797 0.000000 4.911631 3.362352 2.714573 3.168001 4.029846 2.838279 3.932284 4.639680 2.185512 1.093785 4.085654 2.715604 4.252840 4.814347 3.847258 3.199210 3.550980 4.660332 5.678074 4.345145 2.527434 0.000000 5.958524 2.697120 3.295590 4.246812 4.366307 2.747179 5.251379 5.346891 2.173818 1.095928 4.958535 4.020911 4.202391 5.065960 3.737137 2.524083 5.015992 6.096405 6.238063 5.119337 3.075474 1.779441 0.000000 6.467629 2.610063 3.989189 4.384922 5.351190 3.462506 5.431856 6.220804 2.159540 1.095804 5.059560 3.736345 5.489407 5.953219 4.287858 3.715144 5.191242 6.028006 7.231072 6.037887 2.499369 1.771770 1.754167 0.000000 6.726463 0.972474 3.912414 4.704578 4.860122 2.559272 6.113030 6.231038 1.958972 2.551399 4.908458 4.542355 4.771360 5.064706 2.877601 2.362257 6.295209 6.822573 7.004474 6.413760 2.822713 3.579273 2.430749 2.852712 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.9970939 0.6811964 0.6370745</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-9.93607 -9.91825 -9.91771 -9.91619 -9.87712 -0.95589 -0.94501 -0.85507 -0.70897 -0.69996 -0.64697 -0.59843 -0.59204 -0.54750 -0.50958 -0.46197 -0.44825 -0.43288 -0.42657 -0.41865 -0.40327 -0.38599 -0.37376 -0.36261 -0.35316 -0.34177 -0.32656 -0.32105 -0.31292 -0.30883 -0.27018 -0.25029 -0.21740 -0.20152 -0.17322</array>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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>
                     </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="130">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</array>
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                            delimiter="|"
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                            size="130">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="130">1.13229 0.85947 0.94225 0.87997 1.18359 0.99830 1.26815 0.38032 0.15925 0.41873 1.13228 0.85952 0.94318 0.90040 1.10784 1.11608 1.24335 0.35664 0.30995 0.45472 1.15937 0.83086 0.83164 0.75139 0.90817 0.91929 1.19902 0.06089 0.05084 0.36102 1.17426 0.81418 0.73396 0.59763 0.90834 0.85851 0.90095 0.09591 0.10255 0.17122 1.17427 0.81416 0.73542 0.59321 0.85473 0.86458 0.94308 0.04901 0.12941 0.19607 1.17431 0.81409 0.73744 0.60569 0.82279 0.90177 0.93234 0.05112 0.12719 0.23143 1.17433 0.81414 0.74472 0.60034 0.82082 0.83621 0.96349 0.08399 0.11484 0.18964 1.17433 0.81414 0.74469 0.59719 0.91387 0.80861 0.89851 0.13749 0.09591 0.14934 1.17438 0.81409 0.74653 0.51200 0.76158 0.91360 0.89687 0.02159 0.15882 0.10280 1.17422 0.81431 0.72896 0.66789 0.93644 0.92117 0.87271 0.24642 0.21742 0.12584 0.51744 0.27634 0.52090 0.26760 0.51841 0.26658 0.51779 0.28484 0.51859 0.25758 0.51986 0.28174 0.51856 0.28743 0.51993 0.26108 0.52002 0.26224 0.51862 0.28637 0.52623 0.23298 0.51139 0.25016 0.51448 0.29007 0.51274 0.25176 0.49993 0.17571</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2379 1.1198 1.3673</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.6828 -54.7157 -64.3189</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8791 -2.9840 1.2875</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.7770 10.1901 0.5869 -1.8791 -2.9840 1.2875</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.9003 -0.8415 -4.4192 2.2205 24.6104 29.5143 9.5896 -1.0699 -1.4206 -0.2099</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1983.1286 -371.4846 -248.0270 -33.9068 -44.1088 -15.2343 10.8603 9.1948 3.2378 -305.1239 -356.0102 -103.0294 7.2176 1.4535 -1.6219</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="3.033092"
                                 y3="-0.302089"
                                 z3="-0.134743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.569294"
                                 y3="0.09847"
                                 z3="-0.669991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.170164"
                                 y3="0.197467"
                                 z3="-0.00678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.726229"
                                 y3="-0.908016"
                                 z3="-0.83159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.154211"
                                 y3="1.307594"
                                 z3="0.084125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.169261"
                                 y3="0.641296"
                                 z3="-0.460693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.053456"
                                 y3="-1.397099"
                                 z3="-0.229367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.473271"
                                 y3="0.789734"
                                 z3="0.680101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.30976"
                                 y3="-0.302085"
                                 z3="-0.001924">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.463524"
                                 y3="-0.35198"
                                 z3="1.524461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.900988"
                                 y3="-0.575581"
                                 z3="-1.886099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.009089"
                                 y3="-1.748957"
                                 z3="-0.857387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.743234"
                                 y3="2.099609"
                                 z3="0.738566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.36247"
                                 y3="1.759691"
                                 z3="-0.918333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.231151"
                                 y3="0.741091"
                                 z3="-1.5717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.359353"
                                 y3="1.64707"
                                 z3="-0.032563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.868377"
                                 y3="-1.822515"
                                 z3="0.780747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.524405"
                                 y3="-2.159217"
                                 z3="-0.872136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.244738"
                                 y3="1.577517"
                                 z3="0.687266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.295764"
                                 y3="0.429453"
                                 z3="1.716632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.13731"
                                 y3="-1.318659"
                                 z3="-0.396509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.508003"
                                 y3="-0.653523"
                                 z3="1.987891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.731887"
                                 y3="0.64656"
                                 z3="1.925364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.253074"
                                 y3="-1.066322"
                                 z3="1.815334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.88677"
                                 y3="0.942293"
                                 z3="-0.256677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">130.0804</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NO2/c1-7(9)6-8-2-4-10-5-3-8/h7,9H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,4,5,7,8,6,9,3,2,1/E:(2,3)(4,5)/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s2s6;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 6.636146 0.000000 2.909001 3.799105 0.000000 2.484826 4.414821 1.487149 0.000000 2.483782 4.933779 1.486268 2.435289 0.000000 4.319258 2.469539 1.482255 2.476048 2.477761 0.000000 1.472306 5.834912 2.477696 1.537338 2.867452 3.820271 0.000000 1.472905 6.230023 2.475255 2.867006 1.537298 3.819880 2.405331 0.000000 5.344503 1.480940 2.529743 3.205110 3.820676 1.549573 4.504270 4.953243 0.000000 5.741797 2.498250 3.095627 4.004332 4.232820 2.569543 4.956944 5.136964 1.534921 0.000000 2.772709 4.681526 2.159525 1.119395 2.737198 2.792580 2.178954 3.304775 3.732803 4.796025 0.000000 3.429320 4.031492 2.130269 1.105503 3.397095 2.694288 2.167406 3.857592 2.863969 3.706556 1.797372 0.000000 3.431366 4.958476 2.121814 3.392859 1.106564 2.687477 3.857531 2.170765 3.954394 4.112325 3.751052 4.230543 0.000000 2.766934 5.209955 2.166348 2.743900 1.119234 2.805335 3.304157 2.174783 4.309989 5.006459 2.569636 3.761112 1.801197 0.000000 4.619182 2.587075 2.169836 2.664330 2.958485 1.117196 4.142748 4.335402 2.171592 3.507102 2.525566 2.872069 3.328828 2.862046 0.000000 4.806583 2.772781 2.107472 3.393606 2.539068 1.109510 4.577441 3.991481 2.168736 2.764004 3.672181 3.753128 2.284798 2.864541 1.790580 0.000000 2.122823 5.946687 2.753988 2.177255 3.285254 4.103508 1.111559 2.683258 4.514544 4.634754 3.098831 2.479081 4.080537 3.996875 4.659737 4.808090 0.000000 2.061901 6.501629 3.441693 2.191024 3.848460 4.653529 1.102619 3.332922 5.251225 5.821445 2.484253 2.548597 4.889226 4.087795 4.796392 5.502389 1.809907 0.000000 2.062380 7.103574 3.440820 3.850674 2.192474 4.655932 3.332823 1.102640 5.904264 6.083429 4.092823 4.890890 2.555922 2.480739 5.082924 4.660542 3.669240 4.112638 0.000000 2.122827 6.340696 2.746296 3.278063 2.177006 4.097807 2.679910 1.111625 4.969853 4.826840 3.991888 4.074301 2.481207 3.095741 4.832119 4.231094 2.475863 3.668134 1.810579 0.000000 5.275888 2.033132 2.788362 2.925368 4.238198 2.186930 4.194831 5.182843 1.104020 2.175088 3.464433 2.237095 4.611993 4.690096 2.538655 3.087591 4.205393 4.760708 6.207161 5.212811 0.000000 5.025000 3.446556 2.742105 3.606387 3.815454 2.790495 4.260649 4.432138 2.173864 1.103954 4.562577 3.405459 3.769432 4.744402 3.833051 3.065462 3.771429 5.167899 5.409040 3.964223 2.554172 0.000000 6.195075 2.781640 3.515219 4.687864 4.350734 2.852209 5.631955 5.353956 2.189191 1.108975 5.405429 4.582047 3.949216 5.107782 3.806653 2.591977 5.344988 6.582324 6.174108 5.036663 3.099468 1.786621 0.000000 6.625914 2.762893 4.078704 4.781853 5.296860 3.526831 5.696445 6.125743 2.185481 1.103758 5.585487 4.272135 5.210857 6.063212 4.339000 3.789908 5.279342 6.464996 7.105208 5.747755 2.490152 1.801514 1.793797 0.000000 7.031916 0.991794 4.132303 5.003391 5.065677 2.741729 6.384339 6.430470 2.024928 2.621683 5.280301 4.772986 4.875123 5.353546 2.970199 2.633395 6.468548 7.148518 7.221699 6.510044 2.862178 3.639126 2.486467 2.954545 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8535559 0.6352576 0.6093989</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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4095 NPrTT= 20355 LenC2= 3934 LenP2D= 13824.</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= 130 RedAO= T EigKep= 3.11D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25.</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">-480.068621893157</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.125811312697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057189419540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.263451479667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137640166970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.267583192639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004131712973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.270861289726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003278097087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.270907793265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046503539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.270917661734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009868469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.270942328143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024666409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.270942442363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.270942492430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.270942516453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.270942518785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.270942518814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.270942518830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.270942518822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-480.270942519</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.786805592615e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.304485777536e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.541073341769e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=37451710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70860 IEndB=       70860 NGot=   402653184 MDV=   366325455</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   366325455 LenY=   366308114</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=   8515 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">-9.35995991e-02 4.40569422e-01 5.37950216e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 8 7 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">0.029547841 -0.003351959 -0.015052309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023679254 -0.003287890 -0.025680105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003703365 0.001571161 0.007824714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008098771 -0.008391794 0.009941418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003549070 -0.001547787 0.011062033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002343551 -0.005348938 0.000677593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006776740 -0.009424261 -0.005226014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001422186 0.015575396 0.002593855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005342016 0.001289246 0.016687482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000758986 -0.010841378 0.005890349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001619780 0.000355046 -0.013729893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008087658 -0.002363585 0.001315422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004410002 0.004737388 0.003557720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003792240 0.005070308 -0.012579308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000855168 0.001134023 -0.014383900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000850113 0.004762855 0.006708548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005389730 -0.001924685 0.009873169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004020046 -0.002878302 -0.004440231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005713484 0.002322925 -0.002899766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004864480 -0.000736083 0.010176038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000759926 -0.003034287 -0.004996286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006013739 -0.000102634 0.003169506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001905470 0.007560670 0.003485693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004741479 -0.005000281 -0.001089078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007166774 0.013854844 0.007113349</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029547841</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008438175</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282418559447</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282685731370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000267171923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282673087337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012644033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282691234362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018147025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282704897228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013662866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282704968884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282705076166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282705098566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282705104372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282705104387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282705104388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-480.282705104</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.779363035307e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.277536743965e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.411971279323e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=37451710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70860 IEndB=       70860 NGot=   402653184 MDV=   366325455</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   366325455 LenY=   366308114</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=   8515 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="130">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="130">O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT881.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-21T18:23:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N C C C C C C C H H H H H H H H H H H H H H H</array>
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                     </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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                               size="130">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="130">1.13243 0.85935 0.95025 0.90154 1.14100 1.00836 1.25076 0.38229 0.20655 0.41404 1.13238 0.85945 0.94838 0.91187 1.08666 1.11269 1.22930 0.35963 0.32671 0.47107 1.15940 0.83091 0.82892 0.75576 0.89713 0.93704 1.17472 0.07107 0.09678 0.35670 1.17433 0.81419 0.73392 0.60955 0.89460 0.86259 0.87955 0.09023 0.12166 0.15736 1.17434 0.81420 0.73494 0.60407 0.85377 0.84578 0.93384 0.06829 0.12312 0.19294 1.17437 0.81415 0.73591 0.62221 0.80272 0.89762 0.92598 0.03214 0.12831 0.20558 1.17441 0.81415 0.74451 0.61358 0.82214 0.81045 0.95385 0.09115 0.11031 0.18437 1.17441 0.81415 0.74442 0.61223 0.89546 0.82050 0.86993 0.13053 0.11306 0.14006 1.17449 0.81407 0.74721 0.52371 0.74179 0.91975 0.86435 0.02663 0.19194 0.07997 1.17425 0.81436 0.72740 0.67620 0.93488 0.91438 0.86428 0.24631 0.21282 0.13105 0.50902 0.29427 0.51508 0.27735 0.51427 0.27582 0.50957 0.29606 0.51018 0.27210 0.51475 0.30528 0.51215 0.29694 0.51565 0.26866 0.51576 0.27038 0.51204 0.29693 0.52084 0.26039 0.50512 0.25089 0.50925 0.30007 0.50950 0.25713 0.49070 0.18497</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N 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="25">-0.246562 -0.438152 -0.108427 -0.337993 -0.345278 -0.338983 -0.318911 -0.314741 -0.083913 -0.695917 0.196715 0.207567 0.209911 0.194364 0.217720 0.179968 0.190908 0.215693 0.213859 0.191035 0.218771 0.243984 0.190679 0.233372 0.324331</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.13263137e-01 5.08579187e-01 5.26907009e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5421 1.2927 1.3393</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9387</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.2877 -55.3962 -63.4794</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.2896 -3.5494 1.5476</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.2333 9.6582 1.5750 -3.2896 -3.5494 1.5476</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-11.1678 1.3690 -3.5269 2.3399 28.3723 26.3880 10.0777 -0.0392 -1.6245 3.9951</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2082.6567 -349.6955 -302.5532 -47.5322 -34.2750 -0.2989 -7.8896 19.6579 -17.3941 -317.0178 -379.4065 -106.8759 -2.1359 4.2586 1.8487</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">-480.2827051</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.77E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.698E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.3516674,7.1806723,1.1709951,-2.4457643,-2.6388779,1.1506237</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H15N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2132631 0.5085792 0.526907</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="3.03309189"
                        y3="-0.30208941"
                        z3="-0.13474273">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000018287 0.000017494 0.000059817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000193183 -0.000140801 0.000102621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000013722 -0.000082627 0.000078183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012751 -0.000007599 0.000030198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005973 0.000044711 -0.000006257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000038654 0.000076622 -0.000056269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000050599 -0.000084014 0.000006818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000079334 0.000010345 0.000000845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000243509 0.000048575 -0.000058692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000113160 0.000010697 0.000034246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000019766 0.000001906 -0.000033947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003109 -0.000005132 0.000009202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000008524 0.000008337 -0.000001528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000021843 0.000013754 -0.000032005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000033659 -0.000043686 -0.000023881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000019120 0.000004705 0.000021342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000025761 0.000044042 0.000031059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000017722 0.000050527 0.000002643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000009123 0.000003664 -0.000038383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000044729 0.000005683 0.000005175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000095932 -0.000073538 -0.000017955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000040506 0.000028152 -0.000019924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000061448 0.000005719 -0.000016516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000022570 -0.000000778 -0.000065008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000027009 0.000063240 -0.000011783</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.56929401"
                        y3="0.09846993"
                        z3="-0.66999073"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.17016418"
                        y3="0.19746713"
                        z3="-0.00677969"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.7262287"
                        y3="-0.90801647"
                        z3="-0.8315896"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.15421124"
                        y3="1.30759358"
                        z3="0.08412507"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.16926096"
                        y3="0.64129611"
                        z3="-0.4606928"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.05345629"
                        y3="-1.39709917"
                        z3="-0.22936694"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.47327084"
                        y3="0.7897342"
                        z3="0.68010077"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.30976033"
                        y3="-0.30208464"
                        z3="-0.00192369"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.46352399"
                        y3="-0.35198043"
                        z3="1.52446109"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.90098776"
                        y3="-0.57558058"
                        z3="-1.88609924"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.00908903"
                        y3="-1.74895721"
                        z3="-0.85738676"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.74323366"
                        y3="2.09960929"
                        z3="0.73856596"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.36247045"
                        y3="1.75969055"
                        z3="-0.9183326"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.23115088"
                        y3="0.74109095"
                        z3="-1.57170003"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.35935343"
                        y3="1.64706993"
                        z3="-0.0325627"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.86837654"
                        y3="-1.82251465"
                        z3="0.78074735"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.52440497"
                        y3="-2.15921725"
                        z3="-0.87213566"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.24473808"
                        y3="1.57751667"
                        z3="0.68726643"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.2957638"
                        y3="0.42945268"
                        z3="1.71663238"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.13730997"
                        y3="-1.31865889"
                        z3="-0.39650894"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.50800328"
                        y3="-0.65352265"
                        z3="1.98789073"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.7318867"
                        y3="0.64656005"
                        z3="1.92536447"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.2530741"
                        y3="-1.06632228"
                        z3="1.81533444"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.8867698"
                        y3="0.94229257"
                        z3="-0.25667657"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">130.0804</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H15NO2/c1-7(9)6-8-2-4-10-5-3-8/h7,9H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,4,5,7,8,6,9,3,2,1/E:(2,3)(4,5)/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s2s6;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000097957</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H15NO2)]</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="3.03309"
                        y3="-0.30209"
                        z3="-0.13474"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.56929"
                        y3="0.09847"
                        z3="-0.66999"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.17016"
                        y3="0.19747"
                        z3="-0.00678"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.72623"
                        y3="-0.90802"
                        z3="-0.83159"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.15421"
                        y3="1.30759"
                        z3="0.08413"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.16926"
                        y3="0.6413"
                        z3="-0.46069"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.05346"
                        y3="-1.3971"
                        z3="-0.22937"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.47327"
                        y3="0.78973"
                        z3="0.6801"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.30976"
                        y3="-0.30209"
                        z3="-0.00192"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.46352"
                        y3="-0.35198"
                        z3="1.52446"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.90099"
                        y3="-0.57558"
                        z3="-1.8861"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.00909"
                        y3="-1.74896"
                        z3="-0.85739"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.74323"
                        y3="2.09961"
                        z3="0.73857"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.36247"
                        y3="1.75969"
                        z3="-0.91833"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.23115"
                        y3="0.74109"
                        z3="-1.5717"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.35935"
                        y3="1.64707"
                        z3="-0.03256"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.86838"
                        y3="-1.82252"
                        z3="0.78075"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.52441"
                        y3="-2.15922"
                        z3="-0.87214"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.24474"
                        y3="1.57752"
                        z3="0.68727"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.29576"
                        y3="0.42945"
                        z3="1.71663"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.13731"
                        y3="-1.31866"
                        z3="-0.39651"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.5080"
                        y3="-0.65352"
                        z3="1.98789"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.73189"
                        y3="0.64656"
                        z3="1.92536"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.25307"
                        y3="-1.06632"
                        z3="1.81533"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.88677"
                        y3="0.94229"
                        z3="-0.25668"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
               </bondArray>
               <formula concise="C 7 H 15 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">130.0804</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/C7H15NO2/c1-7(9)6-8-2-4-10-5-3-8/h7,9H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,4,5,7,8,6,9,3,2,1/E:(2,3)(4,5)/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s2s6;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1445.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=000097957-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000097957</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 14 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="25">15.9949146 15.9949146 14.0030740 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="25">0 0 2 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="25">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">0.000278 0.000073 0.039362 0.012496</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.318608e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">578.1206009205</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="3.033092"
                                 y3="-0.302089"
                                 z3="-0.134743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.569294"
                                 y3="0.09847"
                                 z3="-0.669991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.170164"
                                 y3="0.197467"
                                 z3="-0.00678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.726229"
                                 y3="-0.908016"
                                 z3="-0.83159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.154211"
                                 y3="1.307594"
                                 z3="0.084125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.169261"
                                 y3="0.641296"
                                 z3="-0.460693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.053456"
                                 y3="-1.397099"
                                 z3="-0.229367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.473271"
                                 y3="0.789734"
                                 z3="0.680101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.30976"
                                 y3="-0.302085"
                                 z3="-0.001924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.463524"
                                 y3="-0.35198"
                                 z3="1.524461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.900988"
                                 y3="-0.575581"
                                 z3="-1.886099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.009089"
                                 y3="-1.748957"
                                 z3="-0.857387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.743234"
                                 y3="2.099609"
                                 z3="0.738566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.36247"
                                 y3="1.759691"
                                 z3="-0.918333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.231151"
                                 y3="0.741091"
                                 z3="-1.5717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.359353"
                                 y3="1.64707"
                                 z3="-0.032563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.868377"
                                 y3="-1.822515"
                                 z3="0.780747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.524405"
                                 y3="-2.159217"
                                 z3="-0.872136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.244738"
                                 y3="1.577517"
                                 z3="0.687266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.295764"
                                 y3="0.429453"
                                 z3="1.716632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.13731"
                                 y3="-1.318659"
                                 z3="-0.396509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.508003"
                                 y3="-0.653523"
                                 z3="1.987891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.731887"
                                 y3="0.64656"
                                 z3="1.925364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.253074"
                                 y3="-1.066322"
                                 z3="1.815334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.88677"
                                 y3="0.942293"
                                 z3="-0.256677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">130.0804</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NO2/c1-7(9)6-8-2-4-10-5-3-8/h7,9H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,4,5,7,8,6,9,3,2,1/E:(2,3)(4,5)/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s2s6;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 6.636146 0.000000 2.909001 3.799105 0.000000 2.484826 4.414821 1.487149 0.000000 2.483783 4.933779 1.486269 2.435289 0.000000 4.319258 2.469539 1.482255 2.476048 2.477761 0.000000 1.472307 5.834912 2.477695 1.537337 2.867452 3.820271 0.000000 1.472905 6.230023 2.475255 2.867005 1.537298 3.819880 2.405331 0.000000 5.344503 1.480940 2.529743 3.205110 3.820676 1.549572 4.504269 4.953243 0.000000 5.741797 2.498250 3.095627 4.004332 4.232819 2.569543 4.956944 5.136964 1.534922 0.000000 2.772709 4.681526 2.159525 1.119394 2.737198 2.792580 2.178953 3.304776 3.732803 4.796025 0.000000 3.429320 4.031492 2.130268 1.105503 3.397095 2.694287 2.167406 3.857592 2.863969 3.706556 1.797371 0.000000 3.431366 4.958476 2.121814 3.392858 1.106564 2.687478 3.857531 2.170765 3.954394 4.112325 3.751052 4.230543 0.000000 2.766935 5.209954 2.166349 2.743900 1.119234 2.805335 3.304158 2.174784 4.309988 5.006459 2.569637 3.761112 1.801197 0.000000 4.619182 2.587074 2.169835 2.664330 2.958485 1.117196 4.142748 4.335403 2.171592 3.507101 2.525567 2.872068 3.328828 2.862045 0.000000 4.806582 2.772781 2.107471 3.393606 2.539068 1.109510 4.577441 3.991481 2.168736 2.764004 3.672181 3.753128 2.284798 2.864541 1.790580 0.000000 2.122823 5.946687 2.753989 2.177255 3.285255 4.103509 1.111559 2.683258 4.514544 4.634755 3.098831 2.479082 4.080537 3.996876 4.659738 4.808090 0.000000 2.061901 6.501629 3.441693 2.191024 3.848460 4.653528 1.102619 3.332922 5.251225 5.821445 2.484252 2.548597 4.889226 4.087795 4.796392 5.502389 1.809907 0.000000 2.062380 7.103574 3.440820 3.850673 2.192474 4.655932 3.332823 1.102640 5.904264 6.083429 4.092823 4.890890 2.555921 2.480739 5.082924 4.660541 3.669241 4.112638 0.000000 2.122827 6.340696 2.746296 3.278063 2.177006 4.097807 2.679910 1.111624 4.969853 4.826841 3.991887 4.074301 2.481206 3.095741 4.832119 4.231094 2.475864 3.668134 1.810579 0.000000 5.275888 2.033132 2.788362 2.925368 4.238198 2.186930 4.194831 5.182844 1.104019 2.175088 3.464433 2.237095 4.611994 4.690096 2.538655 3.087592 4.205393 4.760709 6.207161 5.212812 0.000000 5.025000 3.446556 2.742105 3.606388 3.815454 2.790496 4.260649 4.432138 2.173864 1.103955 4.562577 3.405459 3.769432 4.744402 3.833051 3.065462 3.771430 5.167899 5.409040 3.964223 2.554172 0.000000 6.195075 2.781640 3.515219 4.687864 4.350734 2.852209 5.631955 5.353956 2.189191 1.108974 5.405429 4.582047 3.949216 5.107782 3.806652 2.591978 5.344989 6.582325 6.174108 5.036663 3.099468 1.786622 0.000000 6.625914 2.762893 4.078703 4.781853 5.296860 3.526831 5.696444 6.125743 2.185481 1.103758 5.585487 4.272135 5.210857 6.063211 4.338999 3.789907 5.279343 6.464996 7.105208 5.747755 2.490151 1.801514 1.793797 0.000000 7.031916 0.991795 4.132303 5.003392 5.065677 2.741729 6.384339 6.430470 2.024929 2.621683 5.280302 4.772986 4.875123 5.353545 2.970199 2.633396 6.468549 7.148519 7.221700 6.510045 2.862179 3.639127 2.486467 2.954545 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H15NO2</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="-3.083551"
                                 y3="0.247362"
                                 z3="0.003552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.513807"
                                 y3="0.234516"
                                 z3="-0.712781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.209869"
                                 y3="-0.194064"
                                 z3="-0.093308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.802077"
                                 y3="1.12422"
                                 z3="-0.444061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.171084"
                                 y3="-1.2827"
                                 z3="-0.40943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.128753"
                                 y3="-0.40562"
                                 z3="-0.693654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.126534"
                                 y3="1.323227"
                                 z3="0.310669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.488033"
                                 y3="-1.054457"
                                 z3="0.350067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.259926"
                                 y3="0.328595"
                                 z3="0.069596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.441705"
                                 y3="-0.186077"
                                 z3="1.504188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.990596"
                                 y3="1.201388"
                                 z3="-1.544765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.101405"
                                 y3="1.932257"
                                 z3="-0.164288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.73301"
                                 y3="-2.250367"
                                 z3="-0.099278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.389864"
                                 y3="-1.33674"
                                 z3="-1.505742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.171377"
                                 y3="-0.085718"
                                 z3="-1.76322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.345717"
                                 y3="-1.493463"
                                 z3="-0.6705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.930282"
                                 y3="1.34909"
                                 z3="1.40446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.623778"
                                 y3="2.257346"
                                 z3="0.00093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.244361"
                                 y3="-1.807557"
                                 z3="0.073257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.29763"
                                 y3="-1.099045"
                                 z3="1.444355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.061033"
                                 y3="1.414487"
                                 z3="0.081411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.489691"
                                 y3="-0.100817"
                                 z3="2.056562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.73626"
                                 y3="-1.255217"
                                 z3="1.503891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.223146"
                                 y3="0.388985"
                                 z3="2.030435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.854801"
                                 y3="-0.694331"
                                 z3="-0.64478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">130.0804</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NO2/c1-7(9)6-8-2-4-10-5-3-8/h7,9H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,4,5,7,8,6,9,3,2,1/E:(2,3)(4,5)/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s2s6;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8535559 0.6352576 0.6093989</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= 4095 NPrTT= 20355 LenC2= 3934 LenP2D= 13824.</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= 130 RedAO= T EigKep= 3.11D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25.</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">-480.095416927636</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.145659132954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050242205318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.273038598360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127379465406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.278411746944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005373148584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282412810716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004001063772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282492156306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079345589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282502023440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009867135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282680606390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178582950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282680657803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282680795417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282680824541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282680826791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282680826853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282680826874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.282680826877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-480.282680827</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.779364429353e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.277537041392e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.411973167093e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=37451930.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71080 IEndB=       71080 NGot=   939524096 MDV=   903196147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   903196147 LenY=   903178806</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=   8515 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523712 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=37388156.</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= 8515 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 4.62D-15 1.28D-09 XBig12= 7.95D+01 1.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 4.62D-15 1.28D-09 XBig12= 1.27D+01 5.30D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 4.62D-15 1.28D-09 XBig12= 4.68D-02 4.03D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 4.62D-15 1.28D-09 XBig12= 9.31D-06 3.03D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 4 Test12= 4.62D-15 1.28D-09 XBig12= 3.64D-10 2.12D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.62D-15 1.28D-09 XBig12= 1.38D-14 1.16D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 337 with 78 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 87.84 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">100.109 -0.540 86.665 -1.429 0.216 76.747</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">141.303 -0.861 141.917 -2.492 -1.091 123.283</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">PT792.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-21T18:27:09.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-18.75839 -18.75600 -13.99742 -9.94972 -9.93961 -9.93958 -9.92455 -9.92344 -9.92159 -9.88514 -0.93186 -0.92275 -0.84171 -0.70056 -0.69722 -0.64387 -0.59098 -0.58700 -0.53831 -0.50372 -0.45303 -0.43539 -0.42463 -0.42077 -0.41269 -0.39739 -0.37938 -0.36757 -0.35906 -0.35449 -0.33953 -0.32068 -0.31654 -0.31330 -0.30363 -0.27077 -0.25635 -0.22003 -0.20227 -0.17183</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="90">0.03784 0.05474 0.07970 0.09414 0.09716 0.10367 0.10862 0.11750 0.12861 0.13284 0.13611 0.15029 0.15428 0.16266 0.16497 0.17621 0.17958 0.18994 0.19893 0.20367 0.20926 0.21358 0.22354 0.23362 0.23568 0.26928 0.27750 0.28634 0.30133 0.31723 0.32475 0.33950 0.34390 0.35532 0.37188 0.37379 0.37926 0.38369 0.41713 0.43408 0.45284 0.46730 0.48711 0.50113 0.50687 0.59785 0.65169 0.66067 0.73286 0.75471 0.77343 0.81147 0.84468 0.85978 0.88025 0.89805 0.90636 0.92124 0.92996 0.97305 0.98926 1.01337 1.03869 1.05069 1.06562 1.09573 1.10112 1.11780 1.12111 1.13363 1.14344 1.18260 1.18997 1.25248 1.27318 1.35626 1.48306 1.52021 1.66445 1.70673 22.44816 22.50630 22.55080 22.58694 22.62535 22.64581 22.65056 31.52997 41.49914 41.52327</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N 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="25">-0.246559 -0.438150 -0.108290 -0.337861 -0.345403 -0.339215 -0.319019 -0.314711 -0.083863 -0.695868 0.196711 0.207531 0.209938 0.194379 0.217745 0.180013 0.190938 0.215704 0.213860 0.191023 0.218756 0.243975 0.190672 0.233358 0.324335</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O O N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.246559 -0.113815 -0.108290 0.066381 0.058915 0.058544 0.087622 0.090172 0.134892 -0.027863</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.32702964e-01 -6.62069456e-01 2.98910819e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.00109201e+02 -5.40430540e-01 8.66650543e+01 -1.42943619e+00 2.16418178e-01 7.67469193e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.1273 -0.0005 -0.0005 0.0003 9.0778 21.1425 39.0001 66.0048 108.2381</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="69">38.6991 65.9865 108.1845 186.7171 230.2681 237.4512 277.9470 301.7740 307.5091 339.9369 387.6372 416.7245 435.6365 467.7750 489.9825 605.6206 767.9790 807.9008 820.4923 839.6777 881.9728 917.2741 925.7783 1002.0788 1021.5112 1029.0510 1052.4490 1075.3606 1089.3052 1112.2449 1120.5763 1137.9634 1165.0870 1190.5745 1216.3112 1257.2870 1267.1421 1279.5992 1293.4382 1326.0129 1328.7905 1342.5849 1364.2093 1368.5804 1374.1251 1376.2826 1388.2660 1442.4947 1447.3926 1449.5972 1456.6236 1462.3401 1473.2495 1474.5208 2863.8948 2870.9815 2893.2102 2952.2925 2956.4340 2970.3018 2998.0387 3026.8071 3036.2273 3046.2164 3073.7170 3079.2180 3082.3658 3099.1862 3544.4553</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">2.9846 3.9036 3.5057 3.1277 1.1644 1.6580 1.5037 2.3717 2.4181 2.2430 1.9595 2.9498 2.1741 2.7668 4.3889 1.8936 3.8292 3.7508 2.9394 1.6061 1.9246 2.2449 1.6070 2.5140 1.6329 2.1109 2.0318 2.5061 2.5546 2.4016 2.4964 2.6362 2.2179 1.0780 1.2585 1.3564 1.3981 1.3890 1.2758 1.3305 1.2974 1.2626 1.4058 1.2460 1.2226 1.2933 1.3680 1.0821 1.0802 1.0961 1.0862 1.0727 1.0818 1.0514 1.0704 1.0691 1.0666 1.0665 1.0666 1.0399 1.0914 1.0896 1.0896 1.0864 1.0937 1.0960 1.0978 1.1004 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0026 0.0100 0.0242 0.0642 0.0364 0.0551 0.0684 0.1273 0.1347 0.1527 0.1735 0.3018 0.2431 0.3567 0.6208 0.4092 1.3306 1.4424 1.1659 0.6672 0.8821 1.1129 0.8115 1.4874 1.0039 1.3170 1.3260 1.7075 1.7860 1.7505 1.8469 2.0113 1.7738 0.9003 1.0969 1.2633 1.3227 1.3400 1.2576 1.3784 1.3497 1.3409 1.5415 1.3751 1.3601 1.4433 1.5534 1.3266 1.3333 1.3570 1.3579 1.3515 1.3834 1.3468 5.1727 5.1917 5.2605 5.4769 5.4925 5.4054 5.7796 5.8815 5.9183 5.9398 6.0881 6.1228 6.1454 6.2273 7.8897</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">1.2865 1.3127 3.2366 4.5903 7.2116 1.6734 42.4145 15.5353 84.0184 3.9100 2.0148 20.6604 5.2277 0.8453 1.9331 7.5206 6.4143 26.3431 9.4177 0.1253 4.2619 11.5613 9.1794 17.7675 103.2458 23.5032 21.4217 30.6707 33.4027 31.2351 34.2508 22.5471 6.6608 1.9755 7.3955 7.0380 15.8728 18.7886 1.8175 8.9858 0.2769 8.5599 2.2134 9.4842 8.4625 30.6666 11.3624 2.7726 2.1091 17.7151 5.0144 2.9362 18.9643 5.9531 49.9481 77.2901 119.5650 29.2249 107.3568 21.0909 19.0387 46.3897 35.8760 17.6958 61.8254 42.9103 35.1840 20.5828 4.6565</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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