<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036332</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="2.7222" y3="1.3326" z3="0.2042"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.2195"
                        y3="-0.4485"
                        z3="-0.1499"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.2027"
                        y3="-0.5840"
                        z3="-0.2605"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.1503"
                        y3="-2.0575"
                        z3="-0.5038"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0359"
                        y3="0.1622"
                        z3="-0.0939"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.4467"
                        y3="0.0443"
                        z3="-0.2012"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1133"
                        y3="1.5365"
                        z3="0.1320"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.1806"
                        y3="-2.8587"
                        z3="0.7938"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5239"
                        y3="1.4187"
                        z3="0.0248"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.3572"
                        y3="2.1647"
                        z3="0.1915"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.4773"
                        y3="0.1490"
                        z3="-0.0048"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.5916"
                        y3="-0.8594"
                        z3="-0.1322"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.0214"
                        y3="-2.3502"
                        z3="-1.1060"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.2952"
                        y3="-2.3492"
                        z3="-1.1223"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.3648"
                        y3="-0.5237"
                        z3="-0.3266"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.7392"
                        y3="2.1854"
                        z3="0.2708"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.3119"
                        y3="-2.6324"
                        z3="1.4210"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.1708"
                        y3="-3.9311"
                        z3="0.5752"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.0823"
                        y3="-2.6397"
                        z3="1.3759"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.2321"
                        y3="-1.4530"
                        z3="-0.2940"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.4924"
                        y3="1.9078"
                        z3="0.0717"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.4190"
                        y3="3.2348"
                        z3="0.3675"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.5107"
                        y3="-1.6017"
                        z3="0.6667"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.5586"
                        y3="-0.3550"
                        z3="-0.0528"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.5319"
                        y3="-1.3589"
                        z3="-1.1033"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.11309999999997</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/C10H13NO/c1-3-9-6-4-5-7-10(9)11-8(2)12/h4-7,11H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,4,9,10,6,7,11,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3CC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s5;s4;s6;s7s9;s1s2;s11;s4;s4;s6;s7;s8;s8;s8;s2;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27014.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=000036332.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000036332</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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</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 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 8 9 9 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">11 5 11 20 4 5 6 8 13 14 7 9 15 10 16 17 18 19 10 21 22 12 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.2266 1.3972 1.4 1.0149 1.4944 1.395 1.3949 1.5253 1.0987 1.0949 1.3949 1.395 1.0869 1.3948 1.0803 1.0951 1.0945 1.0954 1.3948 1.086 1.0862 1.5082 1.0935 1.0935 1.0937</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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">5 5 11 4 4 5 3 3 3 8 8 13 2 2 3 3 3 9 5 5 10 4 4 4 17 17 18 6 6 10 7 7 9 1 1 2 11 11 11 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">11 20 20 5 6 6 8 13 14 13 14 14 3 7 7 9 15 15 10 16 16 17 18 19 18 19 19 10 21 21 9 22 22 2 12 12 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">128.0639 116.7102 115.2125 121.1687 118.8371 119.9943 112.255 108.9124 112.4606 108.0949 110.8626 103.8043 120.8605 119.1429 119.9966 120.0006 120.8663 119.1329 120.0088 124.6672 115.324 111.28 110.1559 111.3098 108.045 107.8982 108.0232 120.0011 120.0044 119.9946 119.9987 120.0892 119.9121 127.5056 120.7997 111.6944 109.7237 109.8035 109.8791 108.9948 109.5502 108.8692</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">11 11 20 20 5 5 20 20 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 13 13 13 14 14 14 2 2 3 3 3 3 15 15 5 5 16 16 6 6 21 21 1 1 1 2 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">2 2 2 2 2 2 2 2 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 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">5 5 5 5 11 11 11 11 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">3 7 3 7 1 12 1 12 8 13 14 8 13 14 2 7 2 7 9 15 9 15 17 18 19 17 18 19 17 18 19 10 16 10 16 10 21 10 21 9 22 9 22 7 22 7 22 23 24 25 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">179.9969 -0.003 -1.4091 178.591 0.1848 -179.9957 -178.427 1.3926 89.9982 -150.3357 -35.8436 -90.0029 29.6632 144.1553 0.0009 -179.9992 -179.998 0.0019 179.9956 0.1526 -0.0055 -179.8484 -61.8666 178.3265 58.5278 177.9915 58.1847 -61.6141 64.8401 -54.9668 -174.7655 -179.9921 0.0114 0.0081 -179.9885 -0.0009 -179.9554 179.8448 -0.1097 -0.0145 179.9905 179.9824 -0.0127 0.0109 -179.994 179.9654 -0.0395 117.4316 -2.3439 -122.0612 -62.4018 177.8228 58.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">130</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= 4851 NPrTT= 24601 LenC2= 4613 LenP2D= 16046.</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= 146 RedAO= T EigKep= 6.15D-04 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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 7 out of a maximum of 130</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">0.00284 0.00470 0.00676 0.01494 0.01647 0.01692 0.01731 0.02088 0.02108 0.02151 0.02156 0.02156 0.02157 0.02176 0.02330 0.03748 0.04233 0.05427 0.05488 0.05632 0.07122 0.07461 0.09583 0.12768 0.13242 0.15837 0.16000 0.16000 0.16000 0.16000 0.16001 0.16075 0.16101 0.16273 0.16368 0.21508 0.22029 0.22595 0.23070 0.23818 0.24544 0.25130 0.25524 0.30185 0.31750 0.33322 0.33912 0.34207 0.34256 0.34295 0.34354 0.34418 0.34422 0.34917 0.35209 0.35258 0.35449 0.35851 0.40420 0.42602 0.43175 0.45015 0.45788 0.46365 0.46455 0.47488 0.47848 0.59263 0.86259</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.43031421D-06.</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">0.00163200 0.00000446 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000156 0.00000067 0.00000067</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="120">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="120">2.39174 2.69837 2.64096 1.93037 2.88267 2.70672 2.67266 2.93831 2.08826 2.09908 2.68477 2.66902 2.07316 2.66495 2.06197 2.08954 2.08880 2.08618 2.66841 2.06950 2.07037 2.89271 2.09002 2.07698 2.08978 2.25767 2.01252 2.01290 2.13311 2.08646 2.06318 1.97444 1.89745 1.94561 1.89137 1.91500 1.83375 2.05752 2.12497 2.10069 2.12575 2.06866 2.08877 2.09139 2.07616 2.11564 1.95677 1.93730 1.92342 1.88706 1.86829 1.88832 2.08003 2.09854 2.10461 2.10531 2.07973 2.09814 2.16837 2.13505 1.97977 1.94107 1.89372 1.94754 1.89585 1.88672 1.89791 3.13473 -0.00179 0.00862 -3.12790 0.00905 -3.13458 3.13516 -0.00847 1.36891 -2.81239 -0.79909 -1.74079 0.36109 2.37439 0.04059 -3.10600 -3.13248 0.00411 3.10565 -0.03753 -0.00534 3.13468 -1.02492 -3.13739 1.05416 -3.13027 1.04045 -1.05118 1.15969 -0.95277 -3.04441 3.13661 -0.00381 0.00022 -3.14020 0.00215 3.14053 -3.13784 0.00054 -0.00353 3.14025 3.13687 -0.00254 0.00238 -3.14142 -3.13599 0.00339 2.03401 -0.05020 -2.14087 -1.10559 3.09339 1.00272</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="120">-0.00013 -0.00004 0.00036 0.00008 0.00017 0.00023 0.00003 0.00010 0.00010 0.00014 0.00004 0.00015 0.00007 0.00018 0.00006 0.00006 0.00011 0.00010 0.00016 0.00006 0.00006 0.00028 0.00012 0.00011 0.00006 0.00002 0.00003 -0.00005 0.00005 -0.00005 0.00000 0.00006 -0.00004 -0.00003 0.00003 -0.00003 0.00002 -0.00003 0.00005 -0.00001 0.00006 -0.00008 0.00003 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00007 0.00002 0.00005 0.00003 -0.00005 0.00002 -0.00003 0.00021 -0.00018 0.00004 -0.00004 -0.00005 -0.00001 0.00001 0.00004 0.00005 0.00008 0.00002 0.00005 0.00004 -0.00011 0.00007 -0.00007 -0.00001 0.00004 0.00002 -0.00001 0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00009 -0.00008 -0.00008 0.00005 0.00006 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="120">0.00002 -0.00003 0.00018 0.00004 0.00013 0.00010 0.00004 0.00000 0.00003 0.00003 0.00008 -0.00001 0.00008 -0.00002 0.00005 0.00009 0.00005 0.00006 0.00007 0.00001 0.00005 0.00012 0.00005 0.00008 0.00003 0.00004 -0.00006 0.00002 0.00031 -0.00028 -0.00005 -0.00032 -0.00006 0.00006 0.00051 -0.00029 0.00016 -0.00013 0.00017 -0.00004 0.00012 -0.00024 0.00013 0.00001 -0.00034 0.00033 -0.00036 0.00007 0.00008 0.00007 0.00008 0.00007 -0.00011 0.00005 0.00007 0.00007 -0.00015 0.00008 -0.00007 0.00018 -0.00014 0.00009 -0.00007 -0.00023 0.00005 0.00011 0.00006 -0.00075 -0.00108 -0.00143 -0.00176 0.00093 -0.00200 0.00160 -0.00133 0.00221 0.00261 0.00279 0.00275 0.00315 0.00333 -0.00068 -0.00036 -0.00122 -0.00089 0.00005 -0.00030 0.00056 0.00021 -0.00081 -0.00070 -0.00090 -0.00088 -0.00078 -0.00097 -0.00119 -0.00108 -0.00127 0.00094 0.00087 0.00061 0.00053 0.00006 -0.00008 0.00042 0.00028 0.00004 0.00006 0.00011 0.00013 -0.00037 -0.00039 -0.00023 -0.00025 -0.00045 -0.00052 -0.00041 0.00242 0.00235 0.00246</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="120">-0.00025 -0.00010 0.00055 0.00010 0.00029 0.00026 0.00002 0.00025 0.00023 0.00028 -0.00003 0.00030 0.00005 0.00040 0.00007 0.00002 0.00022 0.00018 0.00024 0.00015 0.00008 0.00072 0.00022 0.00017 0.00014 -0.00001 0.00036 -0.00034 -0.00020 0.00011 0.00010 0.00059 -0.00004 -0.00043 -0.00020 0.00010 -0.00007 0.00020 -0.00017 -0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00074 -0.00074 0.00022 -0.00003 0.00012 -0.00009 -0.00006 -0.00019 -0.00012 0.00002 0.00010 0.00004 -0.00004 0.00000 0.00002 0.00054 -0.00057 -0.00006 -0.00010 0.00020 -0.00016 -0.00001 0.00012 0.00339 0.00498 0.00271 0.00430 -0.00068 -0.00132 -0.00001 -0.00064 -0.00015 -0.00005 -0.00040 -0.00086 -0.00076 -0.00111 0.00133 -0.00024 0.00203 0.00046 0.00009 0.00072 -0.00058 0.00004 0.00098 0.00096 0.00113 0.00079 0.00077 0.00094 0.00093 0.00091 0.00108 -0.00179 -0.00208 -0.00016 -0.00045 0.00040 -0.00014 -0.00023 -0.00077 -0.00003 0.00019 0.00026 0.00049 -0.00008 -0.00031 0.00046 0.00024 -0.00354 -0.00325 -0.00346 -0.00292 -0.00263 -0.00284</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="120">-0.00023 -0.00013 0.00073 0.00014 0.00042 0.00036 0.00006 0.00026 0.00026 0.00031 0.00006 0.00029 0.00014 0.00038 0.00012 0.00011 0.00027 0.00024 0.00031 0.00016 0.00013 0.00083 0.00026 0.00025 0.00016 0.00003 0.00030 -0.00032 0.00011 -0.00016 0.00006 0.00027 -0.00010 -0.00036 0.00031 -0.00020 0.00008 0.00007 0.00001 -0.00009 0.00014 -0.00026 0.00012 0.00001 0.00039 -0.00041 -0.00014 0.00004 0.00020 -0.00002 0.00002 -0.00011 -0.00023 0.00007 0.00016 0.00011 -0.00019 0.00008 -0.00004 0.00073 -0.00070 0.00003 -0.00017 -0.00003 -0.00011 0.00010 0.00018 0.00263 0.00390 0.00128 0.00255 0.00024 -0.00332 0.00160 -0.00197 0.00206 0.00256 0.00240 0.00189 0.00239 0.00223 0.00064 -0.00060 0.00081 -0.00043 0.00014 0.00041 -0.00002 0.00025 0.00017 0.00026 0.00023 -0.00010 -0.00001 -0.00003 -0.00026 -0.00017 -0.00019 -0.00085 -0.00121 0.00044 0.00008 0.00046 -0.00022 0.00019 -0.00050 0.00000 0.00025 0.00037 0.00062 -0.00045 -0.00070 0.00024 -0.00001 -0.00399 -0.00377 -0.00387 -0.00050 -0.00028 -0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="120">2.39151 2.69825 2.64169 1.93051 2.88308 2.70708 2.67272 2.93856 2.08853 2.09939 2.68483 2.66931 2.07329 2.66533 2.06209 2.08965 2.08907 2.08642 2.66872 2.06966 2.07051 2.89354 2.09028 2.07723 2.08994 2.25771 2.01282 2.01259 2.13322 2.08630 2.06324 1.97471 1.89735 1.94525 1.89168 1.91481 1.83383 2.05759 2.12498 2.10060 2.12589 2.06840 2.08889 2.09141 2.07655 2.11523 1.95663 1.93734 1.92362 1.88704 1.86830 1.88821 2.07980 2.09861 2.10477 2.10542 2.07954 2.09822 2.16833 2.13578 1.97906 1.94110 1.89356 1.94751 1.89574 1.88682 1.89808 3.13736 0.00211 0.00990 -3.12535 0.00930 -3.13791 3.13676 -0.01044 1.37098 -2.80983 -0.79669 -1.73890 0.36348 2.37662 0.04124 -3.10660 -3.13166 0.00368 3.10579 -0.03711 -0.00536 3.13492 -1.02476 -3.13714 1.05439 -3.13037 1.04044 -1.05121 1.15943 -0.95295 -3.04460 3.13576 -0.00502 0.00066 -3.14012 0.00262 3.14031 -3.13765 0.00004 -0.00352 3.14050 3.13724 -0.00192 0.00193 3.14106 -3.13575 0.00338 2.03001 -0.05397 -2.14474 -1.10609 3.09311 1.00234</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">0.000364 0.000078 0.007987 0.001632</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.011385e-06</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 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 8 9 9 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">11 5 11 20 4 5 6 8 13 14 7 9 15 10 16 17 18 19 10 21 22 12 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.2657 1.4279 1.3975 1.0215 1.5254 1.4323 1.4143 1.5549 1.1051 1.1108 1.4207 1.4124 1.0971 1.4102 1.0911 1.1057 1.1053 1.104 1.4121 1.0951 1.0956 1.5308 1.106 1.0991 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">5 5 11 4 4 5 3 3 3 8 8 13 2 2 3 3 3 9 5 5 10 4 4 4 17 17 18 6 6 10 7 7 9 1 1 2 11 11 11 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">11 20 20 5 6 6 8 13 14 13 14 14 3 7 7 9 15 15 10 16 16 17 18 19 18 19 19 10 21 21 9 22 22 2 12 12 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">129.3551 115.3087 115.3309 122.2184 119.5456 118.2117 113.1269 108.716 111.475 108.3675 109.7216 105.066 117.8871 121.7516 120.3606 121.7965 118.5255 119.6779 119.8279 118.9551 121.217 112.1147 110.9989 110.2038 108.1203 107.0449 108.1927 119.1771 120.2375 120.5851 120.6254 119.16 120.2144 124.2384 122.3292 113.4323 111.2151 108.5024 111.5857 108.6242 108.1013 108.742</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-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 =    0.0001|-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">11 11 20 20 5 5 20 20 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 13 13 13 14 14 14 2 2 3 3 3 3 15 15 5 5 16 16 6 6 21 21 1 1 1 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 2 2 2 2 2 2 2 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 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">5 5 5 5 11 11 11 11 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">3 7 3 7 1 12 1 12 8 13 14 8 13 14 2 7 2 7 9 15 9 15 17 18 19 17 18 19 17 18 19 10 16 10 16 10 21 10 21 9 22 9 22 7 22 7 22 23 24 25 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">179.6067 -0.1024 0.4937 -179.2154 0.5187 -179.5984 179.6316 -0.4855 78.433 -161.1379 -45.7844 -99.7401 20.689 136.0425 2.3259 -177.9608 -179.4777 0.2356 177.9404 -2.1501 -0.3057 179.6038 -58.7238 -179.7594 60.3989 -179.3512 59.6133 -60.2284 66.4456 -54.5899 -174.4317 179.7145 -0.2185 0.0125 -179.9205 0.1233 179.9393 -179.7852 0.0307 -0.2021 179.9232 179.7293 -0.1454 0.1362 180.0097 -179.6791 0.1944 116.5399 -2.8762 -122.6629 -63.3455 177.2383</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</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="2.7222" y3="1.3326" z3="0.2042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.2195"
                                 y3="-0.4485"
                                 z3="-0.1499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.2027"
                                 y3="-0.5840"
                                 z3="-0.2605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.1503"
                                 y3="-2.0575"
                                 z3="-0.5038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.0359"
                                 y3="0.1622"
                                 z3="-0.0939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.4467"
                                 y3="0.0443"
                                 z3="-0.2012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.1133"
                                 y3="1.5365"
                                 z3="0.1320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.1806"
                                 y3="-2.8587"
                                 z3="0.7938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.5239"
                                 y3="1.4187"
                                 z3="0.0248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.3572"
                                 y3="2.1647"
                                 z3="0.1915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.4773"
                                 y3="0.1490"
                                 z3="-0.0048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.5916"
                                 y3="-0.8594"
                                 z3="-0.1322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.0214"
                                 y3="-2.3502"
                                 z3="-1.1060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.2952"
                                 y3="-2.3492"
                                 z3="-1.1223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.3648"
                                 y3="-0.5237"
                                 z3="-0.3266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.7392"
                                 y3="2.1854"
                                 z3="0.2708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.3119"
                                 y3="-2.6324"
                                 z3="1.4210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.1708"
                                 y3="-3.9311"
                                 z3="0.5752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.0823"
                                 y3="-2.6397"
                                 z3="1.3759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.2321"
                                 y3="-1.4530"
                                 z3="-0.2940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.4924"
                                 y3="1.9078"
                                 z3="0.0717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.4190"
                                 y3="3.2348"
                                 z3="0.3675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.5107"
                                 y3="-1.6017"
                                 z3="0.6667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.5586"
                                 y3="-0.3550"
                                 z3="-0.0528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.5319"
                                 y3="-1.3589"
                                 z3="-1.1033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO/c1-3-9-6-4-5-7-10(9)11-8(2)12/h4-7,11H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,4,9,10,6,7,11,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3CC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s5;s4;s6;s7s9;s1s2;s11;s4;s4;s6;s7;s8;s8;s8;s2;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.357077 0.000000 4.392510 2.428507 0.000000 5.195219 2.886187 1.494370 0.000000 3.010949 1.397183 1.394988 2.517335 0.000000 5.342433 3.699528 1.394924 2.487927 2.416065 0.000000 2.843738 2.407498 2.416065 3.794265 1.394891 2.789702 0.000000 5.757297 3.529889 2.507249 1.525321 3.350252 3.319705 4.571093 0.000000 5.249873 4.186884 2.416148 3.774939 2.789808 1.394995 2.415856 4.548842 0.000000 4.163419 3.685750 2.789897 4.284066 2.416049 2.416055 1.394798 5.062460 1.394810 0.000000 1.226608 1.400043 3.760993 4.275175 2.514814 4.929027 2.941952 4.802526 5.159943 4.336470 0.000000 2.381992 2.407491 4.803917 4.905012 3.768805 6.105940 4.420003 5.256289 6.527919 5.808665 1.508233 0.000000 6.146656 3.877373 2.122405 1.098696 3.358379 2.594836 4.503324 2.138868 3.966840 4.744364 5.262789 5.888679 0.000000 4.941655 2.617735 2.163836 1.094910 2.726165 3.347569 4.087178 2.171396 4.525485 4.819669 3.895711 4.278670 1.726277 0.000000 6.385857 4.588320 2.163950 2.699621 3.406785 1.086856 3.876466 3.387957 2.145580 3.395052 5.889500 6.967208 2.397559 3.658966 0.000000 2.159628 2.710186 3.423862 4.708759 2.197072 3.867435 1.080321 5.422371 3.360977 2.098001 2.691444 4.191587 5.485267 4.855235 4.953678 0.000000 5.138832 3.095534 2.795874 2.176759 3.190750 3.788618 4.368145 1.095094 4.822212 5.061274 4.189120 4.559964 3.063945 2.559073 4.101331 5.063494 0.000000 6.557410 4.285768 3.449999 2.162184 4.300093 4.246707 5.586536 1.094497 5.545645 6.110708 5.503840 5.711060 2.459512 2.480038 4.151777 6.415008 1.771922 0.000000 6.343128 4.246329 2.770813 2.177350 3.768117 3.134308 4.781725 1.095383 4.300127 5.001083 5.520247 6.134898 2.499469 3.085307 3.003459 5.697692 1.770989 1.771910 0.000000 3.198151 1.014861 2.585447 2.466833 2.063186 3.972919 3.305857 2.996735 4.738758 4.475258 2.049528 2.438397 3.471250 1.954968 4.690005 3.714822 2.591553 3.559553 3.896418 0.000000 6.242569 5.272879 3.400316 4.641146 3.875814 2.154204 3.399973 5.346529 1.086007 2.153933 6.223869 7.608024 4.656327 5.456168 2.467208 4.245367 5.705226 6.303657 4.936504 5.809442 0.000000 4.560106 4.560272 3.876132 5.370270 3.400989 3.399835 2.155118 6.113044 2.153246 1.086236 4.984167 6.489860 5.807436 5.887571 4.288850 2.401753 6.062967 7.173205 5.997215 5.425991 2.479398 0.000000 3.073395 2.691896 4.910352 4.827292 4.033389 6.241248 4.823648 4.858446 6.778735 6.173171 2.140976 1.093524 5.857205 4.271317 7.030023 4.709573 4.030333 5.229811 5.732544 2.477312 7.855827 6.912539 0.000000 2.507271 3.341820 5.769589 5.974399 4.623701 7.018240 5.043667 6.318517 7.301633 6.434692 2.141992 1.093532 6.956037 5.355375 7.929924 4.598496 5.574980 6.782986 7.166770 3.511322 8.363873 6.985343 1.780459 0.000000 3.099894 2.661765 4.871059 4.771838 4.007721 6.206965 4.816305 5.296796 6.757247 6.164054 2.143046 1.093663 5.641084 3.953195 6.990371 4.716926 4.771655 5.616846 6.269460 2.439857 7.835352 6.912072 1.786701 1.779179 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2918764 0.7281294 0.4860129</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.90608 -9.89956 -9.89672 -9.89205 -9.89148 -9.89106 -9.88541 -0.97266 -0.87514 -0.78183 -0.72584 -0.70042 -0.66300 -0.65408 -0.58253 -0.57804 -0.53642 -0.51695 -0.48551 -0.43781 -0.42953 -0.41815 -0.41416 -0.39820 -0.38196 -0.37784 -0.36621 -0.36322 -0.35167 -0.34469 -0.33413 -0.31733 -0.31414 -0.29928 -0.29320 -0.27315 -0.21776 -0.20499 -0.19217</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.04146 -0.02872 0.00598 0.03853 0.09719 0.10190 0.10425 0.11369 0.12061 0.13225 0.13930 0.14336 0.14677 0.15682 0.16392 0.17877 0.18050 0.18639 0.19011 0.19731 0.20787 0.22564 0.23356 0.24511 0.24844 0.25519 0.26255 0.27176 0.27879 0.29012 0.30185 0.30947 0.31321 0.32369 0.35646 0.36552 0.37655 0.38281 0.38561 0.38719 0.40313 0.41135 0.41480 0.42116 0.43350 0.44909 0.46097 0.47948 0.49960 0.52076 0.54321 0.55069 0.56504 0.58807 0.60852 0.62457 0.62556 0.66411 0.67799 0.70939 0.73834 0.75230 0.77032 0.80928 0.85078 0.86693 0.90899 0.92899 0.95510 0.96495 0.98168 1.01219 1.02641 1.05620 1.06260 1.06733 1.07835 1.09647 1.11097 1.12678 1.15001 1.16729 1.19935 1.25136 1.27321 1.34693 1.39530 1.43307 1.49951 1.69057 22.31585 22.41967 22.55021 22.58953 22.60063 22.62301 22.66154 22.69062 22.72212 22.81931 31.50640 41.54729</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="146">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="146">-18.74040 -14.03810 -10.00639 -9.94332 -9.90712 -9.90608 -9.89956 -9.89672 -9.89205 -9.89148 -9.89106 -9.88541 -0.97266 -0.87514 -0.78183 -0.72584 -0.70042 -0.66300 -0.65408 -0.58253 -0.57804 -0.53642 -0.51695 -0.48551 -0.43781 -0.42953 -0.41815 -0.41416 -0.39820 -0.38196 -0.37784 -0.36621 -0.36322 -0.35167 -0.34469 -0.33413 -0.31733 -0.31414 -0.29928 -0.29320 -0.27315 -0.21776 -0.20499 -0.19217 -0.04146 -0.02872 0.00598 0.03853 0.09719 0.10190 0.10425 0.11369 0.12061 0.13225 0.13930 0.14336 0.14677 0.15682 0.16392 0.17877 0.18050 0.18639 0.19011 0.19731 0.20787 0.22564 0.23356 0.24511 0.24844 0.25519 0.26255 0.27176 0.27879 0.29012 0.30185 0.30947 0.31321 0.32369 0.35646 0.36552 0.37655 0.38281 0.38561 0.38719 0.40313 0.41135 0.41480 0.42116 0.43350 0.44909 0.46097 0.47948 0.49960 0.52076 0.54321 0.55069 0.56504 0.58807 0.60852 0.62457 0.62556 0.66411 0.67799 0.70939 0.73834 0.75230 0.77032 0.80928 0.85078 0.86693 0.90899 0.92899 0.95510 0.96495 0.98168 1.01219 1.02641 1.05620 1.06260 1.06733 1.07835 1.09647 1.11097 1.12678 1.15001 1.16729 1.19935 1.25136 1.27321 1.34693 1.39530 1.43307 1.49951 1.69057 22.31585 22.41967 22.55021 22.58953 22.60063 22.62301 22.66154 22.69062 22.72212 22.81931 31.50640 41.54729</array>
                     <matrix cols="146"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="146">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="146">1.13245 0.85924 0.97220 0.84160 1.31478 1.07939 1.01303 0.41883 0.21795 0.37089 1.15910 0.83112 0.82240 0.74008 0.97885 0.99674 1.16412 0.08905 0.18187 0.48128 1.17427 0.81392 0.75225 0.34367 0.92472 0.90428 0.80436 -0.13617 -0.13436 0.19533 1.17419 0.81419 0.72124 0.67275 0.93456 0.88049 0.89094 0.25090 0.10253 0.13036 1.17429 0.81389 0.76332 0.29896 0.84978 0.93938 0.82965 -0.06468 -0.08061 0.19378 1.17435 0.81402 0.75241 0.53018 0.93058 0.92930 0.77721 0.12827 0.11691 0.25275 1.17429 0.81401 0.75121 0.53562 0.96740 0.91723 0.77098 0.09949 0.09142 0.23516 1.17423 0.81435 0.72788 0.66613 0.93006 0.90999 0.88088 0.24337 0.19210 0.13708 1.17436 0.81413 0.75371 0.50810 0.93974 0.92033 0.77139 0.12492 0.00762 0.23969 1.17438 0.81407 0.75385 0.53501 0.92350 0.94075 0.76076 -0.03008 0.14776 0.24186 1.17449 0.81417 0.79223 0.21554 0.87608 0.88546 0.74308 0.09245 0.04639 0.15420 1.17415 0.81425 0.72707 0.71522 0.91419 0.91797 0.92909 0.21088 0.22163 0.19661 0.51685 0.24779 0.52244 0.28460 0.52086 0.23972 0.51114 0.18021 0.51537 0.26969 0.51569 0.26279 0.51345 0.24961 0.50182 0.18030 0.52124 0.24994 0.52065 0.24722 0.51040 0.25354 0.50776 0.22378 0.51071 0.25540</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8908 -3.9755 -0.5715</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1139</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.1466 -67.9796 -74.7357</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.2454 -1.2845 1.3031</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.4740 2.6410 -4.1151 -8.2454 -1.2845 1.3031</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.8169 24.2662 -2.3978 -15.3696 -16.8639 -5.4696 5.7503 2.7410 -0.6464 -3.1825</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1762.6528 -1059.7664 -153.3663 -64.1383 -1.6513 -19.7055 19.7198 4.3251 4.4976 -506.9272 -344.3347 -217.9368 0.3156 -1.8517 5.6029</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.729333"
                                 y3="1.302541"
                                 z3="0.273601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.196073"
                                 y3="-0.437936"
                                 z3="-0.132884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.245783"
                                 y3="-0.554533"
                                 z3="-0.298804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.191654"
                                 y3="-2.062662"
                                 z3="-0.521485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.065829"
                                 y3="0.228524"
                                 z3="-0.084074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.498671"
                                 y3="0.100654"
                                 z3="-0.263122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.165187"
                                 y3="1.624201"
                                 z3="0.16222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.997657"
                                 y3="-2.867737"
                                 z3="0.794527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.606596"
                                 y3="1.487336"
                                 z3="-0.017587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.432402"
                                 y3="2.2421"
                                 z3="0.195759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.481481"
                                 y3="0.085059"
                                 z3="0.03237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.587711"
                                 y3="-0.964214"
                                 z3="-0.103613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.138264"
                                 y3="-2.385951"
                                 z3="-0.991137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.399294"
                                 y3="-2.338033"
                                 z3="-1.24962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.405374"
                                 y3="-0.493001"
                                 z3="-0.433478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.74859"
                                 y3="2.198886"
                                 z3="0.321422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.06932"
                                 y3="-2.583205"
                                 z3="1.323566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.959108"
                                 y3="-3.953773"
                                 z3="0.592458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.836245"
                                 y3="-2.675408"
                                 z3="1.486272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.153636"
                                 y3="-1.439552"
                                 z3="-0.328951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.589992"
                                 y3="1.968793"
                                 z3="0.00342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.49638"
                                 y3="3.318823"
                                 z3="0.387855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.510137"
                                 y3="-1.73249"
                                 z3="0.688186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.559919"
                                 y3="-0.460249"
                                 z3="-0.009655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.545578"
                                 y3="-1.475173"
                                 z3="-1.083447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO/c1-3-9-6-4-5-7-10(9)11-8(2)12/h4-7,11H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,4,9,10,6,7,11,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3CC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s5;s4;s6;s7s9;s1s2;s11;s4;s4;s6;s7;s8;s8;s8;s2;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.354863 0.000000 4.424694 2.450263 0.000000 5.227896 2.914101 1.525441 0.000000 3.015688 1.427918 1.432333 2.590047 0.000000 5.391163 3.736065 1.414310 2.540666 2.442771 0.000000 2.914467 2.488478 2.475300 3.887678 1.420720 2.819088 0.000000 5.617209 3.402422 2.570574 1.554886 3.350682 3.490417 4.611976 0.000000 5.347062 4.263832 2.469843 3.854668 2.836287 1.412382 2.451844 4.713266 0.000000 4.267185 3.768220 2.846151 4.370741 2.449554 2.435835 1.410233 5.163134 1.412061 0.000000 1.265656 1.397535 3.796215 4.290848 2.554002 4.988935 3.064420 4.626477 5.278011 4.471912 0.000000 2.453015 2.449031 4.854750 4.921741 3.843352 6.180893 4.566705 5.045360 6.662352 5.964193 1.530754 0.000000 6.236829 3.955902 2.151729 1.105061 3.457344 2.615932 4.615688 2.172947 4.021130 4.829681 5.338118 5.966223 0.000000 5.036099 2.720784 2.191225 1.110785 2.838470 3.365673 4.212765 2.194804 4.585143 4.912642 3.976649 4.370002 1.758728 0.000000 6.431062 4.611584 2.164660 2.715168 3.434420 1.097067 3.916147 3.597842 2.175488 3.430646 5.933483 7.016700 2.345167 3.620324 0.000000 2.174641 2.712834 3.455940 4.757713 2.170261 3.910112 1.091145 5.379951 3.446520 2.185036 2.748586 4.271587 5.574716 4.936542 5.007149 0.000000 4.902439 2.885246 2.851607 2.221444 3.144405 3.952522 4.365797 1.105735 4.980539 5.139408 3.910679 4.246392 3.110834 2.605817 4.311080 4.953954 0.000000 6.429239 4.187128 3.525814 2.207091 4.329810 4.420481 5.650594 1.105348 5.717696 6.226574 5.335121 5.485941 2.521161 2.513417 4.360471 6.391002 1.790167 0.000000 6.175691 4.101573 2.834299 2.195915 3.746088 3.347493 4.799186 1.103961 4.492602 5.100039 5.326985 5.905524 2.512480 3.108658 3.303105 5.638882 1.776794 1.789550 0.000000 3.219466 1.021507 2.557612 2.434281 2.080754 3.964331 3.371516 2.816022 4.775245 4.529622 2.053816 2.490269 3.488663 2.016555 4.657409 3.718236 2.352526 3.410864 3.709685 0.000000 6.360091 5.358857 3.457431 4.720189 3.931402 2.179901 3.445759 5.544193 1.095131 2.183320 6.357050 7.754573 4.696855 5.504490 2.507069 4.356302 5.904118 6.507328 5.181031 5.850581 0.000000 4.683492 4.651206 3.941724 5.466273 3.437898 3.432925 2.166733 6.219938 2.179749 1.095594 5.138772 6.665878 5.904073 5.990404 4.341526 2.509694 6.143777 7.295285 6.103510 5.493499 2.520632 0.000000 3.161163 2.775773 4.998050 4.866123 4.150842 6.353832 5.005199 4.649763 6.948367 6.361489 2.188998 1.105989 5.928876 4.405159 7.114685 4.818337 3.733622 4.991735 5.487243 2.583307 8.036183 7.118369 0.000000 2.557090 3.366176 5.813663 5.992520 4.677338 7.085377 5.167311 6.109776 7.426445 6.576686 2.149194 1.099090 7.038274 5.445860 7.976628 4.659060 5.264436 6.559491 6.932218 3.558616 8.504204 7.149696 1.790984 0.000000 3.197426 2.738540 4.941699 4.806487 4.116260 6.299930 4.992753 5.109502 6.910989 6.343089 2.193553 1.105861 5.757091 4.041554 7.050025 4.826542 4.482068 5.407802 6.083423 2.508370 7.997409 7.111151 1.790573 1.792202 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2471245 0.7166452 0.4757401</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= 144 144 144 144 144 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="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= 4851 NPrTT= 24601 LenC2= 4613 LenP2D= 15975.</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= 146 RedAO= T EigKep= 6.54D-04 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 144 144 144 144 144 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">-517.860077517877</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.849247623089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010829894788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.053856159412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204608536323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.080002979268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026146819856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.161043483493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081040504225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.163375183529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002331700036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.163679994767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000304811238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.163745916825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065922058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.163748500277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002583452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.163810589341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062089064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.163810804281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.163810795171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.163810886992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.163810902018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.163810902174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.163810902211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.163810902208</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">-518.163810902</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.163290030075e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.564731355737e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.510409270681e+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=59255034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84300 IEndB=       84300 NGot=   939524096 MDV=   881857251</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857251 LenY=   881835494</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=  10731 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">-3.50469203e-01 -1.56406886e+00 -2.24832711e-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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002210020 0.052344900 0.008658239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011569512 -0.003696126 0.000758985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007186492 -0.015568689 -0.008189072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008960129 -0.006745209 -0.006754821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011293573 0.013547822 0.003696153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004815547 0.004991915 0.001314310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004967878 0.026905017 0.004428281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003248260 -0.007057967 0.003630624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015251436 0.006693663 0.001559590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003120107 0.003309093 0.000349359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002515985 -0.043369848 -0.007475714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004903074 -0.004236093 -0.001083590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004452915 -0.000903454 -0.002685079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008407796 -0.002891559 -0.003664086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003589639 -0.005778815 -0.001777338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011374631 -0.004536719 -0.000360769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004580231 0.001147577 0.005613958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000108081 -0.008004309 0.000593006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004104343 0.001996346 0.002748905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000711768 -0.004962535 -0.001327254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006365926 0.002887290 0.000096721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000764935 0.006091525 0.000951043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001879724 -0.007746351 0.004138870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002454997 0.002020640 0.000562818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001823796 -0.006438114 -0.005783137</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052344900</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010167843</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-518.175208406458</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.175241758476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033352018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.175241762281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.175241811916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.175241844801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.175241847731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.175241848123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.175241848139</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">-518.175241848151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-518.175241848</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.155201191218e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.545211846794e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.417752006064e+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=59255034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84300 IEndB=       84300 NGot=   939524096 MDV=   881857251</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857251 LenY=   881835494</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=  10731 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="146">-18.739101 -14.042655 -10.009681 -9.951626 -9.916629 -9.915474 -9.907394 -9.903544 -9.900756 -9.899602 -9.898337 -9.894581 -0.951913 -0.864505 -0.773264 -0.718916 -0.694559 -0.660559 -0.651873 -0.580401 -0.575891 -0.533576 -0.513889 -0.482157 -0.435619 -0.428114 -0.411598 -0.409911 -0.395693 -0.381962 -0.375746 -0.362780 -0.361137 -0.347241 -0.342932 -0.333941 -0.319777 -0.309253 -0.302785 -0.294686 -0.267377 -0.218797 -0.204182 -0.193380 -0.050057 -0.033504 -0.002656 0.035162 0.093445 0.094332 0.098256 0.105669 0.115466 0.129278 0.137073 0.140039 0.143088 0.151645 0.155961 0.171464 0.174111 0.178648 0.183724 0.189739 0.200902 0.214343 0.233596 0.238321 0.248471 0.254768 0.260797 0.266649 0.275639 0.286121 0.299488 0.303056 0.309741 0.316534 0.347814 0.357195 0.360113 0.367864 0.370439 0.376750 0.391574 0.399483 0.411267 0.416193 0.421502 0.437902 0.443363 0.471410 0.479149 0.508219 0.514455 0.541354 0.550910 0.571223 0.602446 0.614385 0.623642 0.631019 0.669149 0.694865 0.717550 0.740830 0.766703 0.804978 0.845473 0.853565 0.903389 0.921048 0.949050 0.956296 0.973824 1.010546 1.028703 1.047095 1.048773 1.062633 1.076227 1.089624 1.103030 1.111933 1.149209 1.167897 1.194990 1.242263 1.263724 1.344656 1.392710 1.418871 1.486066 1.680129 22.310111 22.409209 22.543601 22.579677 22.593926 22.607763 22.645872 22.670470 22.699974 22.786939 31.498018 41.543356</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">29.117462 22.044583 15.958807 15.956176 15.955136 15.957581 15.954931 15.954920 15.955594 15.955935 15.957675 15.954077 2.461249 2.089821 1.546852 1.424767 1.547759 1.577171 1.579213 1.453577 1.538317 1.405718 1.612061 1.337090 1.240355 1.471186 1.187271 1.076524 1.158886 1.232828 1.196430 1.290642 1.173891 1.952809 1.384046 1.188332 1.222399 1.257700 1.309733 1.417619 1.605939 1.173710 2.382244 1.541043 1.804744 1.412789 1.843013 1.206535 1.230933 1.285365 1.244739 1.369453 1.296041 1.023479 1.267571 1.194311 1.076906 1.248386 1.093160 1.324766 1.237884 1.353125 1.256089 1.511359 1.317073 1.726244 1.176627 1.151190 1.219726 1.258765 1.298582 1.429618 1.368117 1.402977 1.744279 1.312538 1.294078 1.439044 2.097533 1.959838 1.970597 2.172094 1.652639 1.546321 2.071616 1.779925 1.668630 2.177653 1.815013 2.182516 2.210722 1.912823 1.822589 2.598127 2.418700 1.735493 2.229382 2.310788 2.139780 2.277259 2.162150 3.178364 2.009658 2.221101 2.832358 2.454397 2.675854 2.441172 2.917647 2.864879 2.941155 2.958798 2.919602 2.987016 3.075897 2.817927 2.863999 2.562219 2.785217 2.777617 2.595075 2.659848 2.716050 2.626594 2.580174 2.720851 2.853202 2.633142 2.770440 3.028096 3.058580 3.193940 3.256434 4.975385 57.410512 57.405602 57.412814 57.402006 57.405317 57.386251 57.385680 57.395660 57.396878 57.382821 80.072441 105.846377</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.155201191218D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT842S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 02:49:04 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.220370 -0.444616 0.357733 -0.572143 0.282238 -0.405983 -0.356813 -0.676064 -0.253980 -0.261851 0.205896 -0.821072 0.235365 0.192961 0.239417 0.308653 0.214945 0.221516 0.236931 0.317879 0.228816 0.232130 0.236064 0.268458 0.233890</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.91547 -9.90739 -9.90354 -9.90076 -9.89960 -9.89834 -9.89458 -0.95191 -0.86451 -0.77326 -0.71892 -0.69456 -0.66056 -0.65187 -0.58040 -0.57589 -0.53358 -0.51389 -0.48216 -0.43562 -0.42811 -0.41160 -0.40991 -0.39569 -0.38196 -0.37575 -0.36278 -0.36114 -0.34724 -0.34293 -0.33394 -0.31978 -0.30925 -0.30279 -0.29469 -0.26738 -0.21880 -0.20418 -0.19338</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.05006 -0.03350 -0.00266 0.03516 0.09344 0.09433 0.09826 0.10567 0.11547 0.12928 0.13707 0.14004 0.14309 0.15164 0.15596 0.17146 0.17411 0.17865 0.18372 0.18974 0.20090 0.21434 0.23360 0.23832 0.24847 0.25477 0.26080 0.26665 0.27564 0.28612 0.29949 0.30306 0.30974 0.31653 0.34781 0.35719 0.36011 0.36786 0.37044 0.37675 0.39157 0.39948 0.41127 0.41619 0.42150 0.43790 0.44336 0.47141 0.47915 0.50822 0.51445 0.54135 0.55091 0.57122 0.60245 0.61438 0.62364 0.63102 0.66915 0.69487 0.71755 0.74083 0.76670 0.80498 0.84547 0.85357 0.90339 0.92105 0.94905 0.95630 0.97382 1.01055 1.02870 1.04709 1.04877 1.06263 1.07623 1.08962 1.10303 1.11193 1.14921 1.16790 1.19499 1.24226 1.26372 1.34466 1.39271 1.41887 1.48607 1.68013 22.31011 22.40921 22.54360 22.57968 22.59393 22.60776 22.64587 22.67047 22.69997 22.78694 31.49802 41.54336</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="146">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="146">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="146">1.13252 0.85920 0.97346 0.86169 1.31293 1.04962 1.01532 0.43612 0.23274 0.38222 1.15914 0.83111 0.82265 0.75164 0.97184 0.99541 1.15380 0.08781 0.19453 0.47484 1.17436 0.81397 0.75060 0.39262 0.90961 0.88770 0.79390 -0.13504 -0.12344 0.20085 1.17426 0.81422 0.71929 0.69105 0.93025 0.86287 0.87922 0.25639 0.10526 0.12938 1.17438 0.81395 0.76065 0.36503 0.82496 0.92558 0.81955 -0.07079 -0.10156 0.19921 1.17440 0.81405 0.75266 0.54576 0.92050 0.92022 0.77132 0.12859 0.10796 0.25830 1.17435 0.81404 0.75150 0.55568 0.96092 0.89834 0.76686 0.10390 0.09569 0.23686 1.17427 0.81438 0.72561 0.68197 0.92326 0.90232 0.87244 0.24060 0.19207 0.14316 1.17440 0.81417 0.75325 0.52272 0.93188 0.90897 0.76981 0.11644 0.02230 0.24059 1.17441 0.81411 0.75412 0.54468 0.91194 0.93441 0.75849 -0.04128 0.14122 0.24266 1.17457 0.81419 0.79282 0.24437 0.86186 0.87281 0.73542 0.09328 0.04104 0.16076 1.17419 0.81430 0.72473 0.72641 0.90724 0.90768 0.92348 0.21165 0.21320 0.20236 0.51394 0.25265 0.51468 0.29230 0.51682 0.25470 0.50540 0.18721 0.51151 0.27605 0.51089 0.26903 0.50972 0.25450 0.49910 0.18028 0.51610 0.25782 0.51584 0.25679 0.50515 0.25770 0.50511 0.22564 0.50573 0.26090</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 N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.255825 -0.442782 0.334877 -0.562184 0.289037 -0.393767 -0.358138 -0.670072 -0.254508 -0.234767 0.208895 -0.805240 0.233406 0.193022 0.228484 0.307393 0.212439 0.220086 0.235784 0.320626 0.226082 0.227376 0.237151 0.269251 0.233374</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">-4.27868222e-01 -1.63085574e+00 -2.68512622e-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">-1.0875 -4.1452 -0.6825</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3395</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.2679 -67.4992 -75.2593</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.9621 -1.4917 1.2601</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.4075 3.1762 -4.5838 -8.9621 -1.4917 1.2601</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-16.2763 21.3764 -2.5305 -14.7757 -18.9987 -7.3720 6.4152 1.1243 -0.3244 -3.4164</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1780.1069 -1091.2810 -159.2225 -42.9882 -17.2158 13.8564 17.2351 -15.4312 2.2108 -510.7761 -352.2324 -225.5612 -1.3087 -9.3150 17.9720</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">-518.1752418</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.555E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.322E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.0464763,2.3614559,-3.4079322,-6.6630871,-1.1090242,0.9368302</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H13N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4278682 -1.6308557 -0.2685126</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.72933274"
                        y3="1.30254138"
                        z3="0.27360116">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000131539 -0.000133722 0.000160737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000410319 -0.000086229 -0.000072173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000116138 -0.000019622 -0.000053928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000124577 -0.000118662 0.000059374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000240414 0.000087546 0.000204617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000073448 -0.000017318 -0.000006297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000109712 -0.000028411 -0.000101767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000046650 0.000006210 -0.000003541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000158601 0.000073282 0.000057024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000051110 0.000026850 0.000022909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000361338 0.000642049 -0.000275072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000028970 -0.000303744 0.000057438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000081801 0.000020231 -0.000075280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000146461 -0.000003504 -0.000055499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000030825 -0.000083812 -0.000010895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000044693 0.000030985 0.000036300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000050804 0.000027970 0.000008144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002191 -0.000110480 -0.000023320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000069619 -0.000001915 0.000069806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000038617 -0.000074412 -0.000052126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000060914 0.000017496 -0.000004285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000031063 0.000066699 -0.000001740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000027031 -0.000073173 0.000091981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000085027 0.000075031 0.000024525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000046595 -0.000019347 -0.000056934</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.19607333"
                        y3="-0.43793643"
                        z3="-0.13288402"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.24578309"
                        y3="-0.5545331"
                        z3="-0.29880357"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.19165401"
                        y3="-2.06266214"
                        z3="-0.52148538"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.06582908"
                        y3="0.22852373"
                        z3="-0.0840737"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.49867146"
                        y3="0.10065404"
                        z3="-0.26312225"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.16518717"
                        y3="1.62420051"
                        z3="0.16221967"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.99765721"
                        y3="-2.86773667"
                        z3="0.7945273"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.60659568"
                        y3="1.48733626"
                        z3="-0.01758669"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.43240191"
                        y3="2.24209998"
                        z3="0.19575888"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.48148071"
                        y3="0.08505898"
                        z3="0.0323703"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.58771064"
                        y3="-0.96421372"
                        z3="-0.10361296"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.13826421"
                        y3="-2.3859506"
                        z3="-0.99113689"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.3992944"
                        y3="-2.33803271"
                        z3="-1.2496204"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.4053736"
                        y3="-0.49300075"
                        z3="-0.43347761"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.74858996"
                        y3="2.19888576"
                        z3="0.32142203"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.06932015"
                        y3="-2.58320533"
                        z3="1.32356625"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.95910842"
                        y3="-3.95377336"
                        z3="0.59245833"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.83624502"
                        y3="-2.67540822"
                        z3="1.4862717"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.15363646"
                        y3="-1.43955191"
                        z3="-0.32895083"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.58999249"
                        y3="1.96879313"
                        z3="0.00341975"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.49638001"
                        y3="3.31882313"
                        z3="0.3878551"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.51013659"
                        y3="-1.73249008"
                        z3="0.68818612"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.55991933"
                        y3="-0.4602486"
                        z3="-0.00965541"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.54557817"
                        y3="-1.47517328"
                        z3="-1.08344687"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.11309999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13NO/c1-3-9-6-4-5-7-10(9)11-8(2)12/h4-7,11H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,4,9,10,6,7,11,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3CC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s5;s4;s6;s7s9;s1s2;s11;s4;s4;s6;s7;s8;s8;s8;s2;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036332</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H13NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.72933"
                        y3="1.30254"
                        z3="0.2736"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.19607"
                        y3="-0.43794"
                        z3="-0.13288"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.24578"
                        y3="-0.55453"
                        z3="-0.2988"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.19165"
                        y3="-2.06266"
                        z3="-0.52149"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.06583"
                        y3="0.22852"
                        z3="-0.08407"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.49867"
                        y3="0.10065"
                        z3="-0.26312"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.16519"
                        y3="1.6242"
                        z3="0.16222"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.99766"
                        y3="-2.86774"
                        z3="0.79453"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.6066"
                        y3="1.48734"
                        z3="-0.01759"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4324"
                        y3="2.2421"
                        z3="0.19576"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.48148"
                        y3="0.08506"
                        z3="0.03237"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.58771"
                        y3="-0.96421"
                        z3="-0.10361"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.13826"
                        y3="-2.38595"
                        z3="-0.99114"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.39929"
                        y3="-2.33803"
                        z3="-1.24962"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.40537"
                        y3="-0.4930"
                        z3="-0.43348"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.74859"
                        y3="2.19889"
                        z3="0.32142"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.06932"
                        y3="-2.58321"
                        z3="1.32357"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.95911"
                        y3="-3.95377"
                        z3="0.59246"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.83625"
                        y3="-2.67541"
                        z3="1.48627"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.15364"
                        y3="-1.43955"
                        z3="-0.32895"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.58999"
                        y3="1.96879"
                        z3="0.00342"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.49638"
                        y3="3.31882"
                        z3="0.38786"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.51014"
                        y3="-1.73249"
                        z3="0.68819"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.55992"
                        y3="-0.46025"
                        z3="-0.00966"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.54558"
                        y3="-1.47517"
                        z3="-1.08345"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.11309999999997</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/C10H13NO/c1-3-9-6-4-5-7-10(9)11-8(2)12/h4-7,11H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,4,9,10,6,7,11,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3CC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s5;s4;s6;s7s9;s1s2;s11;s4;s4;s6;s7;s8;s8;s8;s2;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27505.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=000036332-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">000036332</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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000636 0.000137 0.069902 0.023549</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.588494e-05</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">669.7412872201</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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="2.729333"
                                 y3="1.302541"
                                 z3="0.273601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.196073"
                                 y3="-0.437936"
                                 z3="-0.132884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.245783"
                                 y3="-0.554533"
                                 z3="-0.298804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.191654"
                                 y3="-2.062662"
                                 z3="-0.521485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.065829"
                                 y3="0.228524"
                                 z3="-0.084074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.498671"
                                 y3="0.100654"
                                 z3="-0.263122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.165187"
                                 y3="1.624201"
                                 z3="0.16222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.997657"
                                 y3="-2.867737"
                                 z3="0.794527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.606596"
                                 y3="1.487336"
                                 z3="-0.017587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.432402"
                                 y3="2.2421"
                                 z3="0.195759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.481481"
                                 y3="0.085059"
                                 z3="0.03237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.587711"
                                 y3="-0.964214"
                                 z3="-0.103613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.138264"
                                 y3="-2.385951"
                                 z3="-0.991137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.399294"
                                 y3="-2.338033"
                                 z3="-1.24962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.405374"
                                 y3="-0.493001"
                                 z3="-0.433478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.74859"
                                 y3="2.198886"
                                 z3="0.321422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.06932"
                                 y3="-2.583205"
                                 z3="1.323566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.959108"
                                 y3="-3.953773"
                                 z3="0.592458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.836245"
                                 y3="-2.675408"
                                 z3="1.486272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.153636"
                                 y3="-1.439552"
                                 z3="-0.328951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.589992"
                                 y3="1.968793"
                                 z3="0.00342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.49638"
                                 y3="3.318823"
                                 z3="0.387855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.510137"
                                 y3="-1.73249"
                                 z3="0.688186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.559919"
                                 y3="-0.460249"
                                 z3="-0.009655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.545578"
                                 y3="-1.475173"
                                 z3="-1.083447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO/c1-3-9-6-4-5-7-10(9)11-8(2)12/h4-7,11H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,4,9,10,6,7,11,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3CC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s5;s4;s6;s7s9;s1s2;s11;s4;s4;s6;s7;s8;s8;s8;s2;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.354862 0.000000 4.424694 2.450262 0.000000 5.227896 2.914101 1.525441 0.000000 3.015688 1.427917 1.432333 2.590047 0.000000 5.391162 3.736064 1.414310 2.540665 2.442771 0.000000 2.914467 2.488478 2.475301 3.887679 1.420721 2.819088 0.000000 5.617209 3.402422 2.570574 1.554885 3.350683 3.490417 4.611976 0.000000 5.347063 4.263831 2.469843 3.854667 2.836287 1.412382 2.451844 4.713266 0.000000 4.267185 3.768220 2.846151 4.370741 2.449554 2.435835 1.410233 5.163135 1.412061 0.000000 1.265656 1.397536 3.796215 4.290849 2.554003 4.988935 3.064420 4.626477 5.278011 4.471913 0.000000 2.453015 2.449032 4.854750 4.921741 3.843353 6.180893 4.566706 5.045360 6.662352 5.964194 1.530755 0.000000 6.236829 3.955902 2.151729 1.105061 3.457344 2.615933 4.615689 2.172947 4.021130 4.829681 5.338118 5.966224 0.000000 5.036099 2.720784 2.191225 1.110785 2.838470 3.365673 4.212766 2.194803 4.585143 4.912642 3.976649 4.370002 1.758729 0.000000 6.431062 4.611584 2.164661 2.715168 3.434420 1.097068 3.916148 3.597842 2.175488 3.430646 5.933484 7.016701 2.345168 3.620324 0.000000 2.174641 2.712833 3.455940 4.757713 2.170261 3.910112 1.091145 5.379951 3.446521 2.185037 2.748586 4.271588 5.574717 4.936542 5.007150 0.000000 4.902439 2.885246 2.851607 2.221444 3.144405 3.952521 4.365797 1.105735 4.980539 5.139408 3.910678 4.246392 3.110834 2.605816 4.311080 4.953954 0.000000 6.429238 4.187127 3.525814 2.207090 4.329810 4.420481 5.650594 1.105347 5.717695 6.226574 5.335121 5.485940 2.521160 2.513416 4.360471 6.391002 1.790167 0.000000 6.175690 4.101573 2.834299 2.195915 3.746089 3.347493 4.799186 1.103962 4.492602 5.100039 5.326985 5.905524 2.512480 3.108658 3.303106 5.638882 1.776794 1.789550 0.000000 3.219466 1.021508 2.557612 2.434280 2.080754 3.964330 3.371517 2.816021 4.775245 4.529622 2.053817 2.490270 3.488663 2.016554 4.657409 3.718236 2.352525 3.410863 3.709685 0.000000 6.360091 5.358856 3.457431 4.720189 3.931401 2.179901 3.445758 5.544193 1.095130 2.183320 6.357049 7.754573 4.696856 5.504490 2.507069 4.356301 5.904117 6.507327 5.181031 5.850581 0.000000 4.683492 4.651205 3.941724 5.466273 3.437898 3.432924 2.166732 6.219938 2.179749 1.095594 5.138772 6.665878 5.904073 5.990404 4.341526 2.509694 6.143777 7.295285 6.103510 5.493499 2.520631 0.000000 3.161163 2.775773 4.998050 4.866123 4.150843 6.353832 5.005199 4.649764 6.948368 6.361489 2.188998 1.105989 5.928876 4.405159 7.114686 4.818337 3.733622 4.991734 5.487243 2.583307 8.036183 7.118369 0.000000 2.557090 3.366176 5.813663 5.992519 4.677338 7.085376 5.167311 6.109776 7.426445 6.576686 2.149193 1.099089 7.038273 5.445859 7.976628 4.659060 5.264435 6.559490 6.932218 3.558616 8.504203 7.149696 1.790983 0.000000 3.197426 2.738541 4.941698 4.806486 4.116259 6.299929 4.992753 5.109501 6.910988 6.343088 2.193553 1.105861 5.757091 4.041554 7.050025 4.826542 4.482068 5.407801 6.083423 2.508370 7.997408 7.111151 1.790573 1.792202 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H13NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.554444"
                                 y3="-1.612966"
                                 z3="0.217692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.160263"
                                 y3="0.246123"
                                 z3="-0.163653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.266444"
                                 y3="0.558723"
                                 z3="-0.29466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.094585"
                                 y3="2.058321"
                                 z3="-0.515203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.150246"
                                 y3="-0.317111"
                                 z3="-0.098204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.567247"
                                 y3="0.006042"
                                 z3="-0.242444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.357828"
                                 y3="-1.701064"
                                 z3="0.146807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.818201"
                                 y3="2.841229"
                                 z3="0.799458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.782657"
                                 y3="-1.368256"
                                 z3="0.001947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.669949"
                                 y3="-2.215422"
                                 z3="0.197155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.401742"
                                 y3="-0.378796"
                                 z3="-0.017667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.586595"
                                 y3="0.578768"
                                 z3="-0.167338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.01868"
                                 y3="2.457929"
                                 z3="-0.970748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.292954"
                                 y3="2.271461"
                                 z3="-1.253988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.425681"
                                 y3="0.671031"
                                 z3="-0.398773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.509022"
                                 y3="-2.347678"
                                 z3="0.291919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.091624"
                                 y3="2.481538"
                                 z3="1.314717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.695455"
                                 y3="3.921283"
                                 z3="0.598939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.659752"
                                 y3="2.714682"
                                 z3="1.502672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.195601"
                                 y3="1.248508"
                                 z3="-0.357182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.801127"
                                 y3="-1.76934"
                                 z3="0.035995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.817432"
                                 y3="-3.284123"
                                 z3="0.388081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.582019"
                                 y3="1.348376"
                                 z3="0.62695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.516444"
                                 y3="-0.001842"
                                 z3="-0.088158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.571889"
                                 y3="1.094442"
                                 z3="-1.145496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO/c1-3-9-6-4-5-7-10(9)11-8(2)12/h4-7,11H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,4,9,10,6,7,11,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3CC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s5;s4;s6;s7s9;s1s2;s11;s4;s4;s6;s7;s8;s8;s8;s2;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2471245 0.7166452 0.4757401</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= 4851 NPrTT= 24601 LenC2= 4613 LenP2D= 15975.</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= 146 RedAO= T EigKep= 6.54D-04 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 144 144 144 144 144 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">-517.885714113437</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.824129712325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.061584401112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.058043821889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233914109564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.081288232237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023244410348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.169829794532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088541562296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.174707237085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004877442553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.175127472491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000420235406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.175226804674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099332183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.175231423635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004618961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.175236240113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004816479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.175236312860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.175236423805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.175236456779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.175236473309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.175236473673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.175236473744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.175236473736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-518.175236474</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.155201745974e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.545211916328e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.417752180368e+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=59255278.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84544 IEndB=       84544 NGot=   939524096 MDV=   881857007</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857007 LenY=   881835250</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=  10731 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= 939523696 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=59178128.</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= 10731 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= 5.75D-15 1.28D-09 XBig12= 3.15D+02 1.35D+01.</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= 5.75D-15 1.28D-09 XBig12= 7.60D+01 2.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 5.75D-15 1.28D-09 XBig12= 2.35D-01 4.23D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 5.75D-15 1.28D-09 XBig12= 5.63D-05 7.14D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 5.92D-09 1.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 7.49D-13 1.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 3.44D-16 1.93D-09.</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 346 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 118.80 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">157.416 -5.357 133.402 -1.775 -7.623 65.575</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">284.216 5.493 256.386 -7.192 -27.199 102.453</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">PT949.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 02:53:09 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-18.73910 -14.04266 -10.00968 -9.95162 -9.91663 -9.91548 -9.90739 -9.90354 -9.90075 -9.89960 -9.89834 -9.89458 -0.95191 -0.86451 -0.77326 -0.71892 -0.69456 -0.66056 -0.65187 -0.58040 -0.57589 -0.53358 -0.51389 -0.48215 -0.43562 -0.42812 -0.41160 -0.40991 -0.39569 -0.38196 -0.37575 -0.36278 -0.36114 -0.34724 -0.34293 -0.33394 -0.31978 -0.30925 -0.30278 -0.29468 -0.26738 -0.21880 -0.20418 -0.19338</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.05006 -0.03350 -0.00266 0.03517 0.09344 0.09433 0.09826 0.10567 0.11547 0.12928 0.13708 0.14004 0.14309 0.15164 0.15597 0.17146 0.17411 0.17864 0.18372 0.18974 0.20090 0.21434 0.23359 0.23833 0.24846 0.25477 0.26080 0.26666 0.27564 0.28611 0.29948 0.30306 0.30974 0.31653 0.34782 0.35718 0.36012 0.36786 0.37045 0.37675 0.39158 0.39950 0.41129 0.41620 0.42151 0.43792 0.44336 0.47140 0.47914 0.50822 0.51445 0.54136 0.55091 0.57122 0.60245 0.61439 0.62363 0.63102 0.66914 0.69486 0.71755 0.74082 0.76669 0.80498 0.84547 0.85357 0.90339 0.92105 0.94905 0.95629 0.97382 1.01055 1.02871 1.04709 1.04877 1.06264 1.07623 1.08962 1.10303 1.11194 1.14921 1.16790 1.19494 1.24226 1.26373 1.34466 1.39270 1.41887 1.48606 1.68012 22.31011 22.40921 22.54360 22.57968 22.59393 22.60777 22.64587 22.67047 22.69998 22.78694 31.49801 41.54335</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 N C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.255803 -0.442787 0.334843 -0.562159 0.289090 -0.393752 -0.358208 -0.670087 -0.254501 -0.234778 0.208882 -0.805233 0.233413 0.193015 0.228476 0.307400 0.212451 0.220088 0.235783 0.320629 0.226080 0.227378 0.237144 0.269259 0.233377</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.255803 -0.122158 0.334843 -0.135731 0.289090 -0.165276 -0.050807 -0.001765 -0.028421 -0.007400 0.208882 -0.065453</array>
                     </list>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.99300398e-01 1.66076843e+00 -2.59358437e-01</array>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.57416437e+02 -5.35657725e+00 1.33401622e+02 -1.77499642e+00 -7.62317353e+00 6.55752609e+01</array>
                  </module>
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               <property dictRef="cc:frequencies">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,4,9,10,6,7,11,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3CC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s5;s4;s6;s7s9;s1s2;s11;s4;s4;s6;s7;s8;s8;s8;s2;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
