<?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-KIMIK2121</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000140995</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jul-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="3.8456" y3="0.5170" z3="0.4863"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.0008"
                        y3="0.0650"
                        z3="-0.8792"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.6274"
                        y3="-1.0957"
                        z3="0.8132"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.6590"
                        y3="-0.4498"
                        z3="0.4219"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.6289"
                        y3="-1.2163"
                        z3="-0.3420"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.8036"
                        y3="0.9339"
                        z3="0.5224"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.7174"
                        y3="-1.2296"
                        z3="-0.0442"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0066"
                        y3="1.5377"
                        z3="0.1567"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9204"
                        y3="-0.6259"
                        z3="-0.4101"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.0651"
                        y3="0.7579"
                        z3="-0.3097"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.0693"
                        y3="0.8058"
                        z3="-0.4152"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.4283"
                        y3="-2.0964"
                        z3="1.2178"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.0822"
                        y3="-0.5323"
                        z3="1.6388"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.5304"
                        y3="-1.7309"
                        z3="0.0084"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.2022"
                        y3="-1.8008"
                        z3="-1.1645"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.0113"
                        y3="1.5539"
                        z3="0.8865"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.6167"
                        y3="-2.3084"
                        z3="-0.1291"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.4437"
                        y3="0.4458"
                        z3="-1.6386"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.1195"
                        y3="2.6150"
                        z3="0.2355"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.7443"
                        y3="-1.2329"
                        z3="-0.7736"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.0017"
                        y3="1.2281"
                        z3="-0.5946"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1575"
                        y3="1.7502"
                        z3="-0.9772"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</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/C9H11NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,3,5,11,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:22O1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s8s9;s1s2;s3;s3;s5;s5;s6;s7;s2;s8;s9;s10;s11;/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-23155.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=000140995.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000140995</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">11 5 11 18 4 5 12 13 6 7 14 15 8 16 9 17 10 19 10 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.2242 1.4383 1.3805 1.0159 1.4917 1.5336 1.0976 1.0981 1.3949 1.3948 1.0956 1.0955 1.3948 1.0868 1.3948 1.0868 1.395 1.0861 1.395 1.086 1.086 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">5 5 11 4 4 4 5 5 12 3 3 6 2 2 2 3 3 14 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">11 18 18 5 12 13 12 13 13 6 7 7 3 14 15 14 15 15 8 16 16 9 17 17 10 19 19 10 20 20 9 21 21 2 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">123.549 118.1208 118.3298 113.554 109.5747 109.4042 108.9305 109.6454 105.4113 120.0023 119.9973 120.0004 112.3424 108.9736 107.1931 109.4733 110.6784 108.0598 119.9963 120.8203 119.1832 120.0089 120.7132 119.2778 120.007 120.002 119.9911 119.9956 120.014 119.9904 119.9918 120.0041 120.0041 127.7136 121.7836 110.5027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">11 11 11 18 18 18 5 5 18 18 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 3 3 7 7 3 3 6 6 4 4 16 16 4 4 17 17 6 6 19 19 7 7 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">5 5 5 5 5 5 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">3 14 15 3 14 15 1 22 1 22 6 7 6 7 6 7 2 14 15 2 14 15 2 14 15 8 16 8 16 9 17 9 17 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">89.9987 -31.4972 -148.2111 -89.7405 148.7636 32.0497 0.0079 -179.9017 179.7466 -0.163 -90.0112 90.0041 147.9409 -32.0438 32.8355 -147.1492 60.8774 -177.9127 -58.9055 -176.7178 -55.5079 63.4994 -61.8365 59.3734 178.3806 -179.9886 -0.1613 -0.004 179.8234 179.997 -0.1428 0.0123 179.8725 -0.0078 179.9618 -179.8379 0.1317 -0.009 179.9616 -179.8712 0.0995 0.0111 -179.9889 -179.9585 0.0415 -0.0027 179.9973 -179.9734 0.0266</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">117</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3916 NPrTT= 19965 LenC2= 3724 LenP2D= 13286.</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= 132 RedAO= T EigKep= 9.98D-04 NBF= 132</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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 14 out of a maximum of 117</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="60">0.00072 0.00154 0.00346 0.00666 0.01651 0.01919 0.02110 0.02155 0.02156 0.02157 0.02157 0.02160 0.02163 0.02173 0.04257 0.04380 0.05322 0.05613 0.07801 0.09054 0.09857 0.12818 0.13116 0.14787 0.15990 0.16000 0.16000 0.16025 0.16167 0.16322 0.20769 0.21728 0.21996 0.22006 0.22576 0.23692 0.23882 0.24962 0.29326 0.33306 0.33729 0.33951 0.34020 0.34246 0.34706 0.35186 0.35258 0.35274 0.35278 0.35941 0.40650 0.42179 0.42520 0.45193 0.46324 0.46476 0.46634 0.49250 0.50027 0.80717</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.00933979D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00108537 0.00000061</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000038 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="107">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="107">2.38725 2.77983 2.61146 1.93314 2.87688 2.94200 2.09193 2.08851 2.68306 2.68404 2.08536 2.09257 2.67349 2.07322 2.66950 2.07409 2.67152 2.07112 2.67394 2.07101 2.07050 2.10631 2.14650 2.06167 2.07362 1.96544 1.92414 1.93093 1.87477 1.89115 1.87421 2.11134 2.10529 2.06591 1.96617 1.85927 1.91133 1.92303 1.91207 1.88998 2.11000 2.08204 2.09100 2.11064 2.08386 2.08864 2.09662 2.09189 2.09465 2.09696 2.09251 2.09369 2.08622 2.09871 2.09823 2.18219 2.14466 1.95634 2.01528 -0.09513 -2.13539 -1.06880 3.10398 1.06372 0.02242 -3.12044 3.10612 -0.03674 -1.69379 1.40846 2.49592 -0.68501 0.42542 -2.75551 1.07163 -3.13800 -1.06047 -3.08979 -1.01624 1.06129 -1.07006 1.00349 3.08102 3.10060 -0.05897 -0.00252 3.12110 -3.10119 0.05073 0.00207 -3.12919 -0.00014 3.13411 -3.12367 0.01058 0.00105 -3.13421 3.13229 -0.00298 0.00329 3.13687 -3.13094 0.00263 -0.00375 -3.13733 3.13152 -0.00206</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="107">0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="107">-0.00002 -0.00001 0.00009 0.00001 0.00004 -0.00005 0.00001 0.00001 0.00004 0.00001 0.00006 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00004 0.00013 -0.00010 0.00009 -0.00004 -0.00001 -0.00009 -0.00001 0.00006 0.00005 -0.00003 -0.00002 0.00010 0.00006 0.00002 -0.00009 -0.00003 -0.00007 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00006 0.00010 -0.00004 -0.00066 -0.00066 -0.00062 -0.00044 -0.00043 -0.00040 0.00023 0.00023 0.00001 0.00001 0.00067 0.00072 0.00075 0.00080 0.00071 0.00075 0.00020 0.00029 0.00013 0.00015 0.00023 0.00008 0.00017 0.00025 0.00009 0.00002 -0.00011 -0.00002 -0.00016 -0.00005 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00015 0.00014 0.00004 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00004 -0.00001 -0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="107">0.00002 -0.00004 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00010 -0.00005 -0.00005 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00005 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00095 -0.00095 -0.00092 -0.00078 -0.00078 -0.00076 -0.00005 -0.00007 -0.00021 -0.00023 0.00035 0.00030 0.00036 0.00031 0.00032 0.00027 -0.00024 -0.00023 -0.00022 -0.00024 -0.00024 -0.00022 -0.00022 -0.00022 -0.00020 -0.00004 0.00000 0.00002 0.00005 0.00005 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="107">0.00000 -0.00006 0.00011 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00003 0.00005 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00010 0.00022 -0.00014 0.00004 -0.00002 0.00000 -0.00008 -0.00002 0.00008 0.00005 -0.00001 -0.00003 0.00014 0.00005 -0.00003 -0.00010 -0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00005 0.00010 -0.00005 -0.00161 -0.00160 -0.00154 -0.00122 -0.00121 -0.00115 0.00018 0.00016 -0.00020 -0.00022 0.00102 0.00101 0.00111 0.00110 0.00103 0.00102 -0.00004 0.00005 -0.00009 -0.00009 -0.00001 -0.00014 -0.00006 0.00003 -0.00011 -0.00001 -0.00011 0.00000 -0.00011 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00011 0.00010 0.00002 0.00004 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="107">2.38724 2.77977 2.61157 1.93314 2.87690 2.94196 2.09193 2.08852 2.68308 2.68407 2.08541 2.09258 2.67348 2.07324 2.66950 2.07410 2.67153 2.07113 2.67396 2.07102 2.07050 2.10631 2.14640 2.06189 2.07348 1.96548 1.92411 1.93093 1.87469 1.89113 1.87429 2.11139 2.10528 2.06587 1.96632 1.85932 1.91130 1.92293 1.91206 1.88992 2.11001 2.08204 2.09100 2.11067 2.08381 2.08866 2.09664 2.09187 2.09465 2.09696 2.09248 2.09372 2.08621 2.09871 2.09824 2.18214 2.14476 1.95629 2.01367 -0.09674 -2.13693 -1.07002 3.10277 1.06257 0.02259 -3.12027 3.10591 -0.03696 -1.69277 1.40947 2.49703 -0.68391 0.42645 -2.75449 1.07160 -3.13795 -1.06056 -3.08989 -1.01624 1.06115 -1.07012 1.00352 3.08091 3.10059 -0.05908 -0.00253 3.12099 -3.10120 0.05075 0.00206 -3.12918 -0.00013 3.13411 -3.12356 0.01068 0.00108 -3.13417 3.13229 -0.00296 0.00330 3.13685 -3.13093 0.00262 -0.00377 -3.13732 3.13148 -0.00208</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">0.000041 0.000007 0.005108 0.001085</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">-1.788469e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">11 5 11 18 4 5 12 13 6 7 14 15 8 16 9 17 10 19 10 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.2633 1.471 1.3819 1.023 1.5224 1.5568 1.107 1.1052 1.4198 1.4203 1.1035 1.1073 1.4147 1.0971 1.4126 1.0976 1.4137 1.096 1.415 1.0959 1.0957 1.1146</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">5 5 11 4 4 4 5 5 12 3 3 6 2 2 2 3 3 14 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">11 18 18 5 12 13 12 13 13 6 7 7 3 14 15 14 15 15 8 16 16 9 17 17 10 19 19 10 20 20 9 21 21 2 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">122.9854 118.1248 118.8097 112.6113 110.2448 110.6343 107.4167 108.3548 107.3844 120.9709 120.6243 118.3677 112.6534 106.5284 109.5113 110.1816 109.5534 108.2877 120.8942 119.2922 119.8056 120.931 119.3961 119.6703 120.1276 119.8566 120.0145 120.1472 119.892 119.9599 119.5319 120.247 120.2195 125.0303 122.8798 112.0899</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">11 11 11 18 18 18 5 5 18 18 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 3 3 7 7 3 3 6 6 4 4 16 16 4 4 17 17 6 6 19 19 7 7 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">5 5 5 5 5 5 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">3 14 15 3 14 15 1 22 1 22 6 7 6 7 6 7 2 14 15 2 14 15 2 14 15 8 16 8 16 9 17 9 17 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">115.4668 -5.4507 -122.3489 -61.2376 177.8449 60.9467 1.2844 -178.7878 177.9673 -2.1048 -97.0473 80.6987 143.0056 -39.2484 24.3747 -157.8793 61.4 -179.7941 -60.7606 -177.032 -58.2262 60.8074 -61.3102 57.4957 176.5292 177.6511 -3.3785 -0.1446 178.8258 -177.6852 2.9068 0.1185 -179.2896 -0.008 179.5713 -178.9731 0.6062 0.0603 -179.5772 179.4668 -0.1707 0.1887 179.7294 -179.3899 0.1508 -0.2147 -179.7555 179.4226</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="3.8456" y3="0.5170" z3="0.4863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.0008"
                                 y3="0.0650"
                                 z3="-0.8792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.6274"
                                 y3="-1.0957"
                                 z3="0.8132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.6590"
                                 y3="-0.4498"
                                 z3="0.4219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.6289"
                                 y3="-1.2163"
                                 z3="-0.3420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.8036"
                                 y3="0.9339"
                                 z3="0.5224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.7174"
                                 y3="-1.2296"
                                 z3="-0.0442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.0066"
                                 y3="1.5377"
                                 z3="0.1567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.9204"
                                 y3="-0.6259"
                                 z3="-0.4101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.0651"
                                 y3="0.7579"
                                 z3="-0.3097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.0693"
                                 y3="0.8058"
                                 z3="-0.4152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.4283"
                                 y3="-2.0964"
                                 z3="1.2178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.0822"
                                 y3="-0.5323"
                                 z3="1.6388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.5304"
                                 y3="-1.7309"
                                 z3="0.0084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.2022"
                                 y3="-1.8008"
                                 z3="-1.1645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.0113"
                                 y3="1.5539"
                                 z3="0.8865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.6167"
                                 y3="-2.3084"
                                 z3="-0.1291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.4437"
                                 y3="0.4458"
                                 z3="-1.6386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.1195"
                                 y3="2.6150"
                                 z3="0.2355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.7443"
                                 y3="-1.2329"
                                 z3="-0.7736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.0017"
                                 y3="1.2281"
                                 z3="-0.5946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.1575"
                                 y3="1.7502"
                                 z3="-0.9772">
                              <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 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,3,5,11,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:22O1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s8s9;s1s2;s3;s3;s5;s5;s6;s7;s2;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6153009 0.5899136 0.5274987</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  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="132">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</array>
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="132">1.13247 0.85926 0.97348 0.83885 1.10279 1.24271 1.05460 0.32612 0.41354 0.28730 1.15917 0.83122 0.83253 0.65017 1.04753 1.00931 1.06637 0.23602 0.16011 0.30090 1.17420 0.81414 0.72470 0.67148 0.88204 0.93285 0.89146 0.08904 0.22773 0.14149 1.17436 0.81397 0.75909 0.34941 0.90335 0.92473 0.78103 -0.13442 -0.21387 0.15149 1.17427 0.81429 0.73612 0.60796 0.94109 0.81127 0.90897 0.17289 0.09424 0.15195 1.17436 0.81401 0.75337 0.52723 0.91905 0.92662 0.78926 0.17486 0.09493 0.24385 1.17435 0.81403 0.75228 0.53057 0.90788 0.93961 0.78884 0.07003 0.22241 0.22873 1.17438 0.81411 0.75654 0.50411 0.90477 0.94461 0.77499 -0.00773 0.15792 0.20994 1.17438 0.81412 0.75678 0.50175 0.91856 0.92816 0.77765 0.11541 0.01099 0.23043 1.17438 0.81415 0.75524 0.51609 0.92124 0.92200 0.78351 0.13516 0.00395 0.22077 1.17450 0.81438 0.79694 0.33574 0.80733 0.90154 0.82857 0.12018 0.16540 0.12705 0.51611 0.26592 0.51434 0.24020 0.51337 0.22617 0.51947 0.25472 0.52010 0.22641 0.52096 0.23829 0.49767 0.18413 0.52081 0.24657 0.52088 0.24767 0.52046 0.24537 0.51991 0.31844</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.5877 -57.5674 -65.4952</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.5581 -4.4714 -1.3047</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.7043 10.3160 2.3883 -1.5581 -4.4714 -1.3047</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-107.5535 4.2148 -1.7197 -2.8841 -4.4921 -33.1843 6.5819 1.7647 -0.7238 -7.4952</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2413.3125 -447.0314 -194.2430 -40.3050 -49.5768 1.3136 3.2187 -7.6543 -1.9396 -398.6395 -408.4977 -114.4704 -17.8475 -3.5286 7.8566</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="4.272116"
                                 y3="0.074664"
                                 z3="-0.198265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.001386"
                                 y3="0.129599"
                                 z3="-0.790302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.614595"
                                 y3="-1.039491"
                                 z3="0.959506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.70402"
                                 y3="-0.421433"
                                 z3="0.515764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.636775"
                                 y3="-1.170853"
                                 z3="-0.20739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.95877"
                                 y3="0.96374"
                                 z3="0.695415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.691188"
                                 y3="-1.210652"
                                 z3="-0.132293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.164341"
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                                 z3="-0.590099">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.136717"
                                 y3="0.748878"
                                 z3="-0.408307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="0.44403"
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                                 z3="1.366459">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.077395"
                                 y3="-0.435809"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.574008"
                                 y3="-1.62548"
                                 z3="0.156853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.216857"
                                 y3="-1.82498"
                                 z3="-0.996052">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.21514"
                                 y3="1.583784"
                                 z3="1.211351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.516853"
                                 y3="-2.28555"
                                 z3="-0.269543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.260455"
                                 y3="0.692011"
                                 z3="-1.21596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.346431"
                                 y3="2.615658"
                                 z3="0.391957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.649693"
                                 y3="-1.259952"
                                 z3="-1.081778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.072973"
                                 y3="1.19684"
                                 z3="-0.759346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.34817"
                                 y3="1.65324"
                                 z3="-1.208935">
                              <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 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,3,5,11,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:22O1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s8s9;s1s2;s3;s3;s5;s5;s6;s7;s2;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.347283 0.000000 3.994901 2.520275 0.000000 5.051522 3.054287 1.522382 0.000000 2.914861 1.471021 1.556842 2.562012 0.000000 5.380640 3.415504 2.560889 1.419816 3.479713 0.000000 6.100604 3.983007 2.556942 1.420332 3.329048 2.439162 0.000000 6.616867 4.518489 3.863586 2.465790 4.693371 1.414747 2.821292 0.000000 7.214301 4.961169 3.859353 2.464853 4.581126 2.821280 1.412638 2.443924 0.000000 7.442412 5.189367 4.375102 2.853340 5.148977 2.451086 2.450612 1.413706 1.414990 0.000000 1.263277 1.381924 3.579028 4.309379 2.507404 4.482929 5.341516 5.601964 6.310314 6.425749 0.000000 4.651557 3.442142 1.107000 2.170119 2.163541 3.395498 2.741881 4.587120 4.124013 4.881789 4.443888 0.000000 3.782411 2.772004 1.105194 2.173695 2.174592 2.690867 3.442534 4.093445 4.621792 4.885624 3.497366 1.782692 0.000000 2.429026 2.074922 2.197029 3.510558 1.103524 4.413007 4.295065 5.702306 5.609759 6.210424 2.541520 2.486810 2.495866 0.000000 3.685067 2.116175 2.191784 2.818740 1.107339 3.920634 3.095190 4.931373 4.301708 5.091542 3.233053 2.496300 3.090649 1.791884 0.000000 4.939628 3.321785 2.762871 2.178013 3.609770 1.097101 3.434088 2.179020 3.918263 3.443251 4.105479 3.701009 2.460045 4.380718 4.306148 0.000000 6.252027 4.299086 2.757951 2.179985 3.345412 3.435184 1.097560 3.918803 2.176041 3.442524 5.642558 2.564144 3.778346 4.165651 2.865852 4.342724 0.000000 3.238351 1.022971 2.854450 2.845661 2.151533 2.941454 3.675140 3.817398 4.408004 4.471092 2.078145 3.857475 3.188955 2.996798 2.526955 2.977327 4.180313 0.000000 7.114083 5.146041 4.738132 3.454963 5.528365 2.178652 3.917248 1.095990 3.438813 2.179414 6.064757 5.527116 4.786343 6.500250 5.860278 2.505708 5.014741 4.392658 0.000000 8.081884 5.826707 4.732821 3.454308 5.359034 3.917179 2.177085 3.438185 1.095930 2.179933 7.196894 4.835715 5.577414 6.356279 4.899992 5.014123 2.502116 5.285615 4.346349 0.000000 8.438874 6.167479 5.470733 3.948994 6.205792 3.445131 3.444142 2.181635 2.182497 1.095661 7.373634 5.957783 5.961994 7.279236 6.096698 4.349281 4.347493 5.376691 2.513860 2.513754 0.000000 2.089745 2.076190 4.407422 4.868172 3.450720 4.759380 5.895435 5.700269 6.679108 6.596411 1.114609 5.368039 4.282839 3.635204 4.084829 4.308107 6.329689 2.298383 5.993128 7.581092 7.448744 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6681621 0.5303258 0.4875693</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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3916 NPrTT= 19965 LenC2= 3707 LenP2D= 13138.</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= 132 RedAO= T EigKep= 1.12D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22.</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">-478.675747870769</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.631148189285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.044599681484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.814688573801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183540384515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.804933867129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009754706672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.880688810722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075754943593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.899277787322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018588976600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.899641903848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000364116525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.899789257153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147353306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.899792567087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003309934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.899774921632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017645455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.899775091723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.899775066210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.899775130040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.899775138857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.899775139044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.899775139089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.899775139104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-478.899775139</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">4.771644729454e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.256051559552e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.296956941496e+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=39779997.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72714 IEndB=       72714 NGot=  2818572288 MDV=  2779968544</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2779968544 LenY=  2779950679</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=   8778 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">-1.22484267e+00 -1.74544882e-01 -9.91966018e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029922608 -0.019697196 0.040436091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010520499 0.010777981 -0.005278798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003044239 -0.006455042 0.012337190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010887254 -0.006665516 0.004897387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000859901 -0.010710689 0.002389759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001933999 0.011332451 0.001007780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006027187 -0.007345345 -0.004375840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001451268 0.011600034 -0.000076311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008651534 -0.006902343 -0.004660144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011805140 0.006216640 -0.003722930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029053276 0.017439757 -0.037377068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000324242 -0.007046882 0.000462789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005981324 0.002693339 0.001598636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005186295 -0.002063766 0.002022475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003690851 -0.006744509 -0.002599719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005741583 0.001395815 0.003335384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002259094 -0.006766968 0.000889019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001968761 0.004184608 -0.002224540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000992920 0.006779514 0.000654714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005469397 -0.003699373 -0.002073341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006002745 0.002901865 -0.001538139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000171842 0.008775625 -0.006104394</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040436091</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010675779</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">-478.908413571687</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908468536389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054964702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908468370481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000165909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908468714820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000344339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908468787193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908468803014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908468803640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908468803673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908468803678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-478.908468804</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">4.764635798962e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.230908003633e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.175048711037e+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=39779997.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72714 IEndB=       72714 NGot=  2818572288 MDV=  2779968544</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2779968544 LenY=  2779950679</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=   8778 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="132">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="132">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="132">-18.733163 -14.029762 -9.993131 -9.939975 -9.924559 -9.915929 -9.915782 -9.914436 -9.913869 -9.913849 -9.911536 -0.941354 -0.846643 -0.786282 -0.720334 -0.682681 -0.666275 -0.598091 -0.555450 -0.545790 -0.526761 -0.485570 -0.466540 -0.430232 -0.420520 -0.404321 -0.391826 -0.383776 -0.381088 -0.355100 -0.343287 -0.337482 -0.327629 -0.320941 -0.304504 -0.301265 -0.235767 -0.231102 -0.216543 -0.201913 -0.048477 -0.046862 -0.023391 0.058134 0.081709 0.090491 0.098268 0.103442 0.113689 0.122753 0.129745 0.138588 0.141523 0.153888 0.161322 0.172687 0.181895 0.195614 0.200777 0.214205 0.226841 0.250802 0.256941 0.273913 0.279859 0.294798 0.297346 0.309371 0.327552 0.337257 0.345073 0.347598 0.354036 0.361795 0.368980 0.375951 0.389859 0.402963 0.405919 0.412785 0.418967 0.436356 0.458754 0.472570 0.500817 0.510941 0.528787 0.551130 0.588262 0.600556 0.610074 0.621416 0.645279 0.662642 0.673938 0.717109 0.741230 0.753868 0.777270 0.832723 0.864844 0.886002 0.906641 0.914157 0.932649 0.970983 1.009330 1.027839 1.043981 1.068480 1.100357 1.114919 1.128911 1.145873 1.167886 1.215490 1.283569 1.332809 1.392512 1.482583 1.610733 22.297270 22.384578 22.508324 22.544461 22.564930 22.632432 22.655619 22.664574 22.766541 31.432634 41.514700</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="132">29.118509 22.046417 15.959043 15.958999 15.955996 15.956118 15.955890 15.956277 15.954288 15.955975 15.956709 2.499058 2.085606 1.493349 1.517046 1.602680 1.607815 1.546711 1.435921 1.578433 1.465575 1.229339 1.028026 1.261109 1.328102 1.413683 1.253388 1.234545 1.192815 1.563738 1.401158 1.924438 1.184596 1.221244 1.362935 1.416859 1.134889 1.320775 1.875312 2.278422 1.368653 1.432595 2.083942 1.220008 1.526260 1.179371 1.295812 1.368719 1.224550 1.137401 1.168583 1.152870 1.434047 1.286272 1.296680 1.301990 1.452224 1.352211 1.142666 0.949985 1.036352 1.153283 1.190429 1.411440 1.222447 1.330663 1.449888 1.988401 1.600212 1.739107 1.949487 1.726847 1.835510 1.826729 2.053214 1.414732 1.710413 1.815571 1.893856 1.922834 2.097908 2.438940 1.785892 1.924622 1.772838 3.103125 2.104876 2.556563 1.933517 2.315214 3.119741 2.237203 1.877369 2.162298 2.245350 2.642092 2.496519 2.611336 2.631374 2.718253 2.832756 2.873109 2.948819 2.857488 2.889364 3.058277 2.915736 2.886689 2.885967 3.030746 2.694261 2.736853 2.669237 2.579121 2.687783 2.629199 2.822292 2.730757 3.197940 2.914849 4.957403 57.409225 57.397489 57.412257 57.406486 57.402748 57.396359 57.381592 57.395584 57.381669 80.075544 105.850271</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.764635798962D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1014.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-15T00:21:05.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.231123 -0.293326 -0.549145 0.490864 -0.413059 -0.417539 -0.428725 -0.233648 -0.228229 -0.246495 -0.071605 0.217965 0.245466 0.260461 0.225812 0.253488 0.240754 0.318197 0.232615 0.231446 0.234174 0.161651</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="35">-9.91593 -9.91578 -9.91444 -9.91387 -9.91385 -9.91154 -0.94135 -0.84664 -0.78628 -0.72033 -0.68268 -0.66627 -0.59809 -0.55545 -0.54579 -0.52676 -0.48557 -0.46654 -0.43023 -0.42052 -0.40432 -0.39183 -0.38378 -0.38109 -0.35510 -0.34329 -0.33748 -0.32763 -0.32094 -0.30450 -0.30126 -0.23577 -0.23110 -0.21654 -0.20191</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.04848 -0.04686 -0.02339 0.05813 0.08171 0.09049 0.09827 0.10344 0.11369 0.12275 0.12974 0.13859 0.14152 0.15389 0.16132 0.17269 0.18189 0.19561 0.20078 0.21421 0.22684 0.25080 0.25694 0.27391 0.27986 0.29480 0.29735 0.30937 0.32755 0.33726 0.34507 0.34760 0.35404 0.36180 0.36898 0.37595 0.38986 0.40296 0.40592 0.41279 0.41897 0.43636 0.45875 0.47257 0.50082 0.51094 0.52879 0.55113 0.58826 0.60056 0.61007 0.62142 0.64528 0.66264 0.67394 0.71711 0.74123 0.75387 0.77727 0.83272 0.86484 0.88600 0.90664 0.91416 0.93265 0.97098 1.00933 1.02784 1.04398 1.06848 1.10036 1.11492 1.12891 1.14587 1.16789 1.21549 1.28357 1.33281 1.39251 1.48258 1.61073 22.29727 22.38458 22.50832 22.54446 22.56493 22.63243 22.65562 22.66457 22.76654 31.43263 41.51470</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="132">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="132">-18.73316 -14.02976 -9.99313 -9.93998 -9.92456 -9.91593 -9.91578 -9.91444 -9.91387 -9.91385 -9.91154 -0.94135 -0.84664 -0.78628 -0.72033 -0.68268 -0.66627 -0.59809 -0.55545 -0.54579 -0.52676 -0.48557 -0.46654 -0.43023 -0.42052 -0.40432 -0.39183 -0.38378 -0.38109 -0.35510 -0.34329 -0.33748 -0.32763 -0.32094 -0.30450 -0.30126 -0.23577 -0.23110 -0.21654 -0.20191 -0.04848 -0.04686 -0.02339 0.05813 0.08171 0.09049 0.09827 0.10344 0.11369 0.12275 0.12974 0.13859 0.14152 0.15389 0.16132 0.17269 0.18189 0.19561 0.20078 0.21421 0.22684 0.25080 0.25694 0.27391 0.27986 0.29480 0.29735 0.30937 0.32755 0.33726 0.34507 0.34760 0.35404 0.36180 0.36898 0.37595 0.38986 0.40296 0.40592 0.41279 0.41897 0.43636 0.45875 0.47257 0.50082 0.51094 0.52879 0.55113 0.58826 0.60056 0.61007 0.62142 0.64528 0.66264 0.67394 0.71711 0.74123 0.75387 0.77727 0.83272 0.86484 0.88600 0.90664 0.91416 0.93265 0.97098 1.00933 1.02784 1.04398 1.06848 1.10036 1.11492 1.12891 1.14587 1.16789 1.21549 1.28357 1.33281 1.39251 1.48258 1.61073 22.29727 22.38458 22.50832 22.54446 22.56493 22.63243 22.65562 22.66457 22.76654 31.43263 41.51470</array>
                        <matrix cols="132"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="132">0.58057 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10843 0.05611 -0.00645 -0.01227 -0.00016 -0.01284 0.01760 0.01013 0.03045 0.01881 0.00901 -0.00709 0.01802 -0.01069 0.01691 -0.01018 0.00528 -0.00137 -0.03263 0.01485 -0.04428 0.00110 -0.00238 -0.00252 -0.00575 -0.00029 -0.00083 0.00021 -0.00196 0.00047 -0.00140 -0.00025 -0.00051 -0.00603 0.00610 -0.01172 0.00538 0.01757 -0.00316 0.00272 -0.00539 0.01757 -0.01687 0.01139 -0.00113 0.00848 -0.01577 0.03717 0.00843 -0.00604 0.00426 0.00388 0.01090 0.00136 -0.00621 0.00671 -0.01525 0.00494 0.00453 -0.00113 -0.00020 0.00027 0.00226 -0.00359 -0.00177 0.00777 -0.00868 0.00337 -0.00696 0.00794 0.00312 0.01929 -0.00076 -0.00502 -0.03198 0.00606 0.00263 0.00312 -0.01745 0.00027 -0.00814 0.00513 -0.00609 0.00874 0.00448 0.00386 -0.00577 -0.00882 0.00277 0.00313 0.00465 0.00497 0.00936 -0.00732 -0.00794 -0.01293 0.01462 -0.00834 0.00275 0.00356 -0.00852 0.00578 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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">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>
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                           <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>
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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">5   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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   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">5PY</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">7   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">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>
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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">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</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>
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                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="132">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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="132">1.13254 0.85922 0.97468 0.85971 1.12218 1.20532 1.04388 0.31398 0.39380 0.36477 1.15920 0.83122 0.83249 0.66566 0.98331 0.99882 1.12213 0.11929 0.18461 0.41252 1.17426 0.81419 0.72310 0.68924 0.86604 0.92890 0.88250 0.09218 0.22585 0.14251 1.17443 0.81402 0.75650 0.39516 0.88021 0.90644 0.78664 -0.09776 -0.20240 0.11919 1.17432 0.81430 0.73298 0.63263 0.94388 0.79921 0.88993 0.15701 0.09705 0.13619 1.17440 0.81406 0.75191 0.55016 0.89715 0.91024 0.80166 0.17671 0.10357 0.24761 1.17440 0.81406 0.75165 0.55208 0.88759 0.92807 0.79484 0.07419 0.21060 0.20838 1.17443 0.81416 0.75622 0.52010 0.88219 0.93240 0.78640 0.02371 0.15031 0.18528 1.17442 0.81415 0.75642 0.52023 0.89626 0.91504 0.79021 0.11179 0.02173 0.22348 1.17442 0.81418 0.75518 0.53359 0.90268 0.90763 0.79214 0.14795 0.00912 0.20315 1.17457 0.81441 0.79792 0.35151 0.83058 0.90128 0.77132 0.08401 0.15619 0.16667 0.51083 0.27181 0.51172 0.26242 0.50715 0.22941 0.51419 0.25951 0.51573 0.23823 0.51596 0.24974 0.49350 0.18594 0.51584 0.25578 0.51589 0.25667 0.51560 0.25340 0.51181 0.32007</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.270094 -0.309236 -0.538772 0.467576 -0.377498 -0.427475 -0.395856 -0.225187 -0.223742 -0.240046 -0.048457 0.217363 0.225864 0.263436 0.226304 0.246039 0.234302 0.320557 0.228377 0.227438 0.230994 0.168112</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">-1.65548062e+00 1.68144498e-01 -4.01790218e-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">-4.2078 0.4274 -1.0212</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3510</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.3993 -56.9270 -65.3985</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2557 1.5940 -0.6533</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.4911 12.9813 4.5098 1.2557 1.5940 -0.6533</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-156.1585 9.6206 11.8756 -2.7410 12.9343 -12.9416 6.7550 4.4680 2.7835 -7.5955</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2884.5875 -422.7403 -234.8694 46.4217 93.5184 38.4514 9.9326 43.4974 3.1795 -418.8178 -426.4787 -111.4135 -7.8489 11.5464 24.5860</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">-478.9084688</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.799E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.546E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-13.0041958,9.6512707,3.352925,0.9335937,1.1850896,-0.4857453</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H11N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6554806 0.1681445 -0.4017902</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="4.27211569"
                        y3="0.07466405"
                        z3="-0.19826494">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000430 -0.000012794 0.000011642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000063386 -0.000052300 0.000003216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000019449 -0.000014766 -0.000005924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012177 0.000010525 0.000011391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008569 0.000039430 0.000015422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000010277 0.000002609 -0.000010303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000022156 0.000002838 -0.000013891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001298 -0.000006486 0.000000551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006034 -0.000002690 -0.000001604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001536 0.000010029 -0.000002324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000047629 0.000028210 0.000002050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003964 -0.000009565 -0.000011100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002844 0.000001411 -0.000001759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011469 -0.000016248 0.000004570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001302 -0.000006778 -0.000002832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001558 0.000000462 0.000008150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003571 -0.000004517 -0.000004123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012674 0.000021203 -0.000003480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002512 0.000004747 0.000002973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000268 -0.000000988 -0.000006147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000090 0.000004677 -0.000002350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007547 0.000000992 0.000005872</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.00138597"
                        y3="0.12959897"
                        z3="-0.79030183"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.61459457"
                        y3="-1.03949052"
                        z3="0.95950562"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.70402031"
                        y3="-0.42143345"
                        z3="0.51576366"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.63677512"
                        y3="-1.17085322"
                        z3="-0.20739047"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.95877001"
                        y3="0.96373969"
                        z3="0.69541535"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.69118754"
                        y3="-1.21065153"
                        z3="-0.13229287"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.16434095"
                        y3="1.545915"
                        z3="0.2380524"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.89662427"
                        y3="-0.63369349"
                        z3="-0.5900991"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.13671746"
                        y3="0.74887811"
                        z3="-0.40830726"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.28026342"
                        y3="0.64961011"
                        z3="-0.72886349"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.44403044"
                        y3="-2.05474651"
                        z3="1.36645902"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.07739464"
                        y3="-0.43580903"
                        z3="1.76127792"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.57400845"
                        y3="-1.62547972"
                        z3="0.15685293"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.21685698"
                        y3="-1.82497972"
                        z3="-0.9960519"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.2151401"
                        y3="1.5837838"
                        z3="1.21135096"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.51685266"
                        y3="-2.2855501"
                        z3="-0.26954346"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.26045516"
                        y3="0.69201115"
                        z3="-1.21595962"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.34643087"
                        y3="2.61565847"
                        z3="0.39195679"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.64969344"
                        y3="-1.25995239"
                        z3="-1.08177817"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.07297272"
                        y3="1.19684032"
                        z3="-0.7593462"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.34816989"
                        y3="1.65324"
                        z3="-1.20893534"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,3,5,11,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:22O1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s8s9;s1s2;s3;s3;s5;s5;s6;s7;s2;s8;s9;s10;s11;/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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000140995</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jul-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H11NO)]</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="4.27212"
                        y3="0.07466"
                        z3="-0.19827"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.00139"
                        y3="0.1296"
                        z3="-0.7903"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.6146"
                        y3="-1.03949"
                        z3="0.95951"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.70402"
                        y3="-0.42143"
                        z3="0.51576"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.63678"
                        y3="-1.17085"
                        z3="-0.20739"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.95877"
                        y3="0.96374"
                        z3="0.69542"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.69119"
                        y3="-1.21065"
                        z3="-0.13229"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.16434"
                        y3="1.54592"
                        z3="0.23805"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.89662"
                        y3="-0.63369"
                        z3="-0.5901"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.13672"
                        y3="0.74888"
                        z3="-0.40831"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.28026"
                        y3="0.64961"
                        z3="-0.72886"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.44403"
                        y3="-2.05475"
                        z3="1.36646"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.0774"
                        y3="-0.43581"
                        z3="1.76128"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.57401"
                        y3="-1.62548"
                        z3="0.15685"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.21686"
                        y3="-1.82498"
                        z3="-0.99605"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.21514"
                        y3="1.58378"
                        z3="1.21135"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.51685"
                        y3="-2.28555"
                        z3="-0.26954"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.26046"
                        y3="0.69201"
                        z3="-1.21596"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.34643"
                        y3="2.61566"
                        z3="0.39196"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.64969"
                        y3="-1.25995"
                        z3="-1.08178"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.07297"
                        y3="1.19684"
                        z3="-0.75935"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.34817"
                        y3="1.65324"
                        z3="-1.20894"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</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/C9H11NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,3,5,11,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:22O1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s8s9;s1s2;s3;s3;s5;s5;s6;s7;s2;s8;s9;s10;s11;/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-18443.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=000140995-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000140995</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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">0.000086 0.000025 0.043484 0.010727</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.433662e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">558.0310835424</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="4.272116"
                                 y3="0.074664"
                                 z3="-0.198265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.001386"
                                 y3="0.129599"
                                 z3="-0.790302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.614595"
                                 y3="-1.039491"
                                 z3="0.959506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.70402"
                                 y3="-0.421433"
                                 z3="0.515764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.636775"
                                 y3="-1.170853"
                                 z3="-0.20739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.95877"
                                 y3="0.96374"
                                 z3="0.695415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.691188"
                                 y3="-1.210652"
                                 z3="-0.132293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.164341"
                                 y3="1.545915"
                                 z3="0.238052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.896624"
                                 y3="-0.633693"
                                 z3="-0.590099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.136717"
                                 y3="0.748878"
                                 z3="-0.408307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.280263"
                                 y3="0.64961"
                                 z3="-0.728863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.44403"
                                 y3="-2.054747"
                                 z3="1.366459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.077395"
                                 y3="-0.435809"
                                 z3="1.761278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.574008"
                                 y3="-1.62548"
                                 z3="0.156853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.216857"
                                 y3="-1.82498"
                                 z3="-0.996052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.21514"
                                 y3="1.583784"
                                 z3="1.211351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.516853"
                                 y3="-2.28555"
                                 z3="-0.269543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.260455"
                                 y3="0.692011"
                                 z3="-1.21596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.346431"
                                 y3="2.615658"
                                 z3="0.391957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.649693"
                                 y3="-1.259952"
                                 z3="-1.081778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.072973"
                                 y3="1.19684"
                                 z3="-0.759346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.34817"
                                 y3="1.65324"
                                 z3="-1.208935">
                              <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 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,3,5,11,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:22O1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s8s9;s1s2;s3;s3;s5;s5;s6;s7;s2;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.347284 0.000000 3.994901 2.520276 0.000000 5.051522 3.054287 1.522382 0.000000 2.914862 1.471021 1.556841 2.562012 0.000000 5.380640 3.415504 2.560890 1.419816 3.479712 0.000000 6.100605 3.983008 2.556943 1.420333 3.329048 2.439163 0.000000 6.616867 4.518489 3.863587 2.465790 4.693371 1.414747 2.821292 0.000000 7.214301 4.961169 3.859353 2.464853 4.581126 2.821279 1.412637 2.443924 0.000000 7.442411 5.189367 4.375102 2.853340 5.148977 2.451086 2.450611 1.413705 1.414990 0.000000 1.263277 1.381924 3.579028 4.309378 2.507404 4.482928 5.341516 5.601964 6.310313 6.425748 0.000000 4.651558 3.442142 1.107000 2.170119 2.163541 3.395499 2.741881 4.587120 4.124013 4.881788 4.443888 0.000000 3.782411 2.772004 1.105194 2.173695 2.174592 2.690868 3.442535 4.093446 4.621792 4.885624 3.497365 1.782693 0.000000 2.429026 2.074922 2.197029 3.510557 1.103524 4.413007 4.295065 5.702306 5.609759 6.210424 2.541520 2.486810 2.495866 0.000000 3.685067 2.116175 2.191785 2.818741 1.107340 3.920634 3.095190 4.931374 4.301708 5.091542 3.233053 2.496300 3.090650 1.791884 0.000000 4.939628 3.321785 2.762871 2.178013 3.609770 1.097101 3.434089 2.179020 3.918263 3.443250 4.105478 3.701010 2.460045 4.380718 4.306149 0.000000 6.252028 4.299086 2.757951 2.179985 3.345412 3.435184 1.097559 3.918803 2.176041 3.442524 5.642558 2.564144 3.778346 4.165651 2.865852 4.342724 0.000000 3.238352 1.022972 2.854450 2.845661 2.151533 2.941454 3.675140 3.817398 4.408004 4.471091 2.078145 3.857475 3.188955 2.996799 2.526955 2.977327 4.180313 0.000000 7.114083 5.146041 4.738133 3.454962 5.528364 2.178652 3.917248 1.095990 3.438812 2.179413 6.064756 5.527116 4.786343 6.500250 5.860278 2.505708 5.014740 4.392658 0.000000 8.081884 5.826706 4.732821 3.454308 5.359033 3.917179 2.177084 3.438184 1.095930 2.179932 7.196893 4.835714 5.577413 6.356278 4.899991 5.014123 2.502116 5.285614 4.346348 0.000000 8.438874 6.167479 5.470733 3.948994 6.205791 3.445131 3.444142 2.181635 2.182497 1.095661 7.373633 5.957783 5.961995 7.279235 6.096698 4.349281 4.347493 5.376691 2.513860 2.513753 0.000000 2.089745 2.076189 4.407422 4.868172 3.450720 4.759379 5.895436 5.700269 6.679107 6.596411 1.114609 5.368040 4.282839 3.635204 4.084829 4.308107 6.329690 2.298383 5.993128 7.581091 7.448745 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H11NO</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="-4.137701"
                                 y3="-0.293393"
                                 z3="0.056356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.891499"
                                 y3="-0.302039"
                                 z3="-0.624999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.48858"
                                 y3="1.047411"
                                 z3="0.97581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.836851"
                                 y3="0.450903"
                                 z3="0.522977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.56014"
                                 y3="1.051423"
                                 z3="-0.153569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.157155"
                                 y3="-0.905986"
                                 z3="0.791554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.763507"
                                 y3="1.228446"
                                 z3="-0.22139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.367672"
                                 y3="-1.472224"
                                 z3="0.327298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.973649"
                                 y3="0.667367"
                                 z3="-0.68646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.279293"
                                 y3="-0.687351"
                                 z3="-0.415322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.143708"
                                 y3="-0.866314"
                                 z3="-0.472425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.34566"
                                 y3="2.09597"
                                 z3="1.30069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.893648"
                                 y3="0.4869"
                                 z3="1.837901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.500966"
                                 y3="1.494295"
                                 z3="0.215856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.199518"
                                 y3="1.661473"
                                 z3="-1.004446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.461278"
                                 y3="-1.515089"
                                 z3="1.38179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.538347"
                                 y3="2.28248"
                                 z3="-0.428636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.144453"
                                 y3="-0.864638"
                                 z3="-1.039577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.601004"
                                 y3="-2.519581"
                                 z3="0.550441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.679631"
                                 y3="1.284833"
                                 z3="-1.253371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.219375"
                                 y3="-1.122643"
                                 z3="-0.77203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.187487"
                                 y3="-1.904636"
                                 z3="-0.87532">
                              <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 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,3,5,11,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:22O1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s8s9;s1s2;s3;s3;s5;s5;s6;s7;s2;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6681619 0.5303258 0.4875693</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= 3916 NPrTT= 19965 LenC2= 3707 LenP2D= 13138.</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= 132 RedAO= T EigKep= 1.12D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22.</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">-478.697159981448</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.604328129459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.092831851989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.828348860384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224020730925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.822586245747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005762614637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.868286012754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045699767007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.907936957289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039650944535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908318856572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000381899284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908448551682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129695110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908483394255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034842574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908485251976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001857721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908481675158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003576818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908481738812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908481783877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908481821715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908481840047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908481840248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908481840295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.908481840299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-478.908481840</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.764635472587e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.230907977352e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.175048647102e+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=39780217.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72934 IEndB=       72934 NGot=  2818572288 MDV=  2779968324</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2779968324 LenY=  2779950459</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=   8778 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 2818571932 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=39713839.</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= 8778 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 5.33D-15 1.45D-09 XBig12= 2.28D+02 6.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 5.33D-15 1.45D-09 XBig12= 6.78D+01 2.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 5.33D-15 1.45D-09 XBig12= 3.48D-01 6.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 5.33D-15 1.45D-09 XBig12= 2.13D-04 2.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">38 vectors produced by pass 4 Test12= 5.33D-15 1.45D-09 XBig12= 1.57D-08 1.34D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 5.33D-15 1.45D-09 XBig12= 4.60D-13 6.72D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.33D-15 1.45D-09 XBig12= 1.50D-16 1.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 308 with 69 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 101.90 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">134.761 -5.122 103.395 -19.561 -5.076 67.549</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">235.918 -16.515 201.290 -57.731 -17.323 117.532</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">PT513.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-15T00:22:15.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-18.73316 -14.02976 -9.99313 -9.93998 -9.92456 -9.91593 -9.91578 -9.91443 -9.91387 -9.91385 -9.91154 -0.94135 -0.84664 -0.78628 -0.72034 -0.68268 -0.66627 -0.59809 -0.55545 -0.54579 -0.52676 -0.48557 -0.46654 -0.43023 -0.42052 -0.40432 -0.39183 -0.38378 -0.38109 -0.35510 -0.34329 -0.33748 -0.32763 -0.32094 -0.30450 -0.30126 -0.23577 -0.23110 -0.21654 -0.20191</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.04848 -0.04686 -0.02340 0.05813 0.08171 0.09050 0.09826 0.10343 0.11369 0.12275 0.12974 0.13858 0.14152 0.15389 0.16133 0.17268 0.18189 0.19561 0.20078 0.21421 0.22683 0.25077 0.25694 0.27392 0.27985 0.29479 0.29734 0.30938 0.32756 0.33724 0.34506 0.34758 0.35402 0.36179 0.36898 0.37596 0.38989 0.40297 0.40592 0.41276 0.41897 0.43635 0.45875 0.47256 0.50083 0.51094 0.52877 0.55114 0.58827 0.60055 0.61008 0.62142 0.64526 0.66263 0.67392 0.71709 0.74123 0.75383 0.77727 0.83272 0.86484 0.88601 0.90664 0.91415 0.93264 0.97099 1.00934 1.02784 1.04398 1.06848 1.10036 1.11492 1.12891 1.14588 1.16788 1.21549 1.28357 1.33282 1.39251 1.48258 1.61075 22.29727 22.38458 22.50832 22.54446 22.56493 22.63243 22.65562 22.66457 22.76654 31.43263 41.51470</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.270105 -0.309219 -0.538766 0.467662 -0.377516 -0.427588 -0.395927 -0.225171 -0.223784 -0.240035 -0.048488 0.217345 0.225883 0.263426 0.226321 0.246090 0.234316 0.320563 0.228384 0.227460 0.230989 0.168160</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.270105 0.011344 -0.095538 0.467662 0.112231 -0.181498 -0.161611 0.003213 0.003676 -0.009046 0.119672</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">1.64424018e+00 -1.31659598e-01 -4.57693735e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.34761077e+02 -5.12246486e+00 1.03394844e+02 -1.95609509e+01 -5.07579892e+00 6.75486801e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.3278 -0.0006 -0.0006 -0.0005 5.5326 18.7612 25.9724 46.9589 54.4092</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">25.5619 46.9247 54.4043 121.8283 205.4996 246.4338 318.2597 350.9700 404.9836 446.7975 492.0294 573.2954 603.0221 617.8653 706.0082 711.5335 755.7648 779.0076 826.3974 858.4125 921.1931 963.6763 972.2946 979.4822 989.2401 992.9494 997.3423 1027.6635 1045.7720 1088.8360 1168.4336 1173.8215 1187.6480 1194.7829 1211.8648 1243.4875 1313.8198 1329.9011 1352.6622 1367.2445 1381.5008 1439.8271 1461.2602 1467.9690 1479.5649 1484.7287 1591.6589 1612.9297 1640.6695 2930.4501 2991.4688 2995.9545 3060.1768 3079.4319 3115.2854 3118.6343 3133.8454 3145.1922 3163.8155 3531.5299</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">5.7038 4.3503 4.2668 3.8016 3.6523 3.5798 2.5133 2.2308 2.8336 3.0408 4.0834 2.7735 1.1630 5.8155 2.1275 2.7423 1.8723 3.4369 2.2735 1.2464 1.4178 1.6903 2.3678 1.4156 5.0195 2.0160 1.3785 2.1336 2.5402 1.6081 1.3573 1.1009 1.1175 1.4928 2.3809 1.3930 1.3564 1.2695 1.3270 1.2124 7.4264 2.1480 1.1206 1.1275 1.7695 2.1104 6.0018 6.1239 5.6426 1.0865 1.0650 1.0612 1.1004 1.0994 1.0874 1.0869 1.0907 1.0958 1.1015 1.0780</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0022 0.0056 0.0074 0.0332 0.0909 0.1281 0.1500 0.1619 0.2738 0.3576 0.5824 0.5371 0.2492 1.3081 0.6248 0.8180 0.6301 1.2288 0.9148 0.5411 0.7089 0.9248 1.3188 0.8002 2.8941 1.1711 0.8079 1.3276 1.6368 1.1232 1.0917 0.8937 0.9287 1.2555 2.0602 1.2690 1.3795 1.3229 1.4305 1.3354 8.3508 2.6236 1.4098 1.4315 2.2822 2.7410 8.9584 9.3866 8.9490 5.4971 5.6154 5.6122 6.0715 6.1427 6.2176 6.2284 6.3115 6.3868 6.4959 7.9215</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">7.3264 3.1887 4.1169 5.2494 17.2398 18.7179 15.5092 0.5953 0.0132 4.8851 10.0995 16.3227 124.9547 2.5092 27.1227 18.8977 35.2571 9.7934 13.5851 0.1912 2.0681 0.2432 6.8562 0.7264 0.2452 8.6976 1.2142 4.0019 10.0833 12.3489 29.5315 6.9409 0.4687 3.9071 0.7336 48.2708 8.5491 2.9308 12.8218 15.8148 0.5297 6.6903 39.0447 14.5368 160.6765 14.2403 1.3399 12.5160 307.5393 107.3868 27.8327 28.3277 20.7923 7.4419 8.4675 6.6393 9.4573 40.6795 20.5823 22.0314</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000037437 0.000020435 -0.000026650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000035405 0.000012297 0.000030770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000010752 -0.000020206 -0.000034831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000030844 -0.000028259 0.000011244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000012069 0.000029093 0.000011133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000060608 -0.000003344 -0.000018331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002481 0.000003078 -0.000026747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000008870 -0.000030600 -0.000006140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000010114 -0.000014324 0.000015132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000037223 -0.000001934 0.000002032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000031667 0.000015011 0.000020859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000027863 -0.000015250 -0.000036752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000037819 -0.000002087 0.000018084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000608 0.000008500 0.000008883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000003869 -0.000002412 -0.000003451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000005246 0.000002249 0.000004730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000004717 0.000006920 0.000011789</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.001386"
                        y3="0.129599"
                        z3="-0.790302"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.614595"
                        y3="-1.039491"
                        z3="0.959506"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.70402"
                        y3="-0.421433"
                        z3="0.515764"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.636775"
                        y3="-1.170853"
                        z3="-0.20739"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.95877"
                        y3="0.96374"
                        z3="0.695415"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.691188"
                        y3="-1.210652"
                        z3="-0.132293"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.164341"
                        y3="1.545915"
                        z3="0.238052"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.896624"
                        y3="-0.633693"
                        z3="-0.590099"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.136717"
                        y3="0.748878"
                        z3="-0.408307"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.280263"
                        y3="0.64961"
                        z3="-0.728863"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.44403"
                        y3="-2.054747"
                        z3="1.366459"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.077395"
                        y3="-0.435809"
                        z3="1.761278"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.574008"
                        y3="-1.62548"
                        z3="0.156853"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.216857"
                        y3="-1.82498"
                        z3="-0.996052"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.21514"
                        y3="1.583784"
                        z3="1.211351"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.516853"
                        y3="-2.28555"
                        z3="-0.269543"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.260455"
                        y3="0.692011"
                        z3="-1.21596"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.346431"
                        y3="2.615658"
                        z3="0.391957"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.649693"
                        y3="-1.259952"
                        z3="-1.081778"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.072973"
                        y3="1.19684"
                        z3="-0.759346"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.34817"
                        y3="1.65324"
                        z3="-1.208935"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,3,5,11,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:22O1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s8s9;s1s2;s3;s3;s5;s5;s6;s7;s2;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
