<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000031021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.6946"
                        y3="1.8863"
                        z3="-0.3788"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.3323"
                        y3="0.4294"
                        z3="-0.3654"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.5310"
                        y3="-0.7288"
                        z3="0.5146"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.5110"
                        y3="-1.8207"
                        z3="0.1759"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.0293"
                        y3="1.0603"
                        z3="-0.0903"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.1239"
                        y3="0.0831"
                        z3="-0.1070"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1041"
                        y3="-1.2930"
                        z3="0.0655"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.4377"
                        y3="0.5550"
                        z3="-0.2309"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.9803"
                        y3="-2.1797"
                        z3="0.0744"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.4136"
                        y3="1.3999"
                        z3="-0.1986"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.5115"
                        y3="-0.3346"
                        z3="-0.2115"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.2830"
                        y3="-1.7006"
                        z3="-0.0612"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.8902"
                        y3="2.6432"
                        z3="0.8132"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.5356"
                        y3="-1.1481"
                        z3="0.3800"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.4397"
                        y3="-0.4376"
                        z3="1.5699"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.7767"
                        y3="-2.2846"
                        z3="-0.7826"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.5570"
                        y3="-2.5980"
                        z3="0.9480"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.0440"
                        y3="1.5517"
                        z3="0.8913"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.8568"
                        y3="1.8266"
                        z3="-0.8559"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.8147"
                        y3="-3.2481"
                        z3="0.1866"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.2743"
                        y3="2.2509"
                        z3="-0.8747"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.4757"
                        y3="1.7803"
                        z3="0.8274"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.3776"
                        y3="0.9482"
                        z3="-0.4574"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.5301"
                        y3="0.0304"
                        z3="-0.3141"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.1196"
                        y3="-2.3932"
                        z3="-0.0502"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.8075"
                        y3="2.3235"
                        z3="1.3178"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.0383"
                        y3="2.5435"
                        z3="1.4921"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.9939"
                        y3="3.6961"
                        z3="0.5366"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <formula concise="C 11 H 15 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</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/C11H15NO/c1-12-7-6-9-4-3-5-11(13-2)10(9)8-12/h3-5H,6-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,12,9,11,4,3,5,7,6,8,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3/rA:28ONCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4s6;s1s6;s7;s2;s8;s9s11;s1;s3;s3;s4;s4;s5;s5;s9;s10;s10;s10;s11;s12;s13;s13;s13;/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-16177.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=000031021.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000031021</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 10 11 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">8 13 3 5 10 4 14 15 7 16 17 6 18 19 7 8 9 11 12 20 21 22 23 12 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3639 1.4255 1.4681 1.4736 1.4625 1.5321 1.0969 1.0985 1.5067 1.0975 1.0966 1.5116 1.0978 1.0969 1.4055 1.4015 1.4008 1.3946 1.3946 1.087 1.0958 1.096 1.0956 1.3931 1.0869 1.0861 1.0947 1.0939 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">8 3 3 5 2 2 2 4 4 14 3 3 3 7 7 16 2 2 2 6 6 18 5 5 7 4 4 6 1 1 6 7 7 12 2 2 2 21 21 22 8 8 12 9 9 11 1 1 1 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">13 5 10 10 4 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 7 8 8 6 9 9 6 11 11 12 20 20 21 22 23 22 23 23 12 24 24 11 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">116.9653 110.2143 110.7985 110.3868 109.8539 110.6083 110.8209 108.07 110.2399 107.1773 112.8459 109.459 108.7596 108.0661 109.8182 107.7673 113.3113 110.2866 107.9303 108.0261 108.9014 108.2693 120.5188 119.8983 119.5118 120.2249 120.0465 119.6671 120.9861 118.6288 120.3844 120.3336 120.3248 119.3416 110.5484 112.2702 110.4884 108.3759 106.6366 108.323 120.0461 120.4032 119.5506 120.0365 119.9626 120.0009 110.2046 111.3288 108.2245 109.8706 108.5619 108.5775</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">13 13 8 8 8 5 5 5 10 10 10 3 3 3 10 10 10 3 3 3 5 5 5 2 2 2 14 14 14 15 15 15 3 3 16 16 17 17 2 2 18 18 19 19 5 5 8 8 5 5 7 7 4 4 6 6 1 1 6 6 7 7 20 20 8 8 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">8 8 13 13 13 3 3 3 3 3 3 5 5 5 5 5 5 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">6 11 26 27 28 4 14 15 4 14 15 6 18 19 6 18 19 21 22 23 21 22 23 7 16 17 7 16 17 7 16 17 6 9 6 9 6 9 7 8 7 8 7 8 4 9 4 9 1 11 1 11 12 20 12 20 12 24 12 24 11 25 11 25 9 25 9 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">90.0034 -90.3048 66.4773 -55.698 -174.949 -65.955 174.8287 56.1063 171.5683 52.3519 -66.3705 51.4687 -69.7644 172.1438 174.1873 52.9542 -65.1375 -178.6182 60.2293 -60.8132 59.0054 -62.147 176.8104 48.134 -72.2472 170.2498 168.8943 48.513 -68.99 -74.2723 165.3465 47.8434 -17.815 165.0445 103.3606 -73.7798 -139.3336 43.5259 -20.5767 162.504 101.9198 -74.9994 -140.7007 42.38 4.1555 -178.6931 -178.9134 -1.7621 -2.0343 178.2792 -178.9847 1.3288 178.3845 -1.5865 1.228 -178.743 179.963 -0.096 -0.3432 179.5978 -0.2394 179.7988 179.7319 -0.2299 -0.2077 179.754 179.8509 -0.1874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">159</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5886 NPrTT= 29721 LenC2= 5612 LenP2D= 19350.</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= 160 RedAO= T EigKep= 4.65D-04 NBF= 160</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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 24 out of a maximum of 159</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="78">0.00267 0.00465 0.00816 0.00865 0.01269 0.01311 0.01450 0.01665 0.01980 0.02112 0.02154 0.02175 0.02183 0.02406 0.02848 0.03358 0.04577 0.04689 0.05549 0.06015 0.06661 0.07091 0.07469 0.08313 0.08856 0.09237 0.09994 0.10121 0.10351 0.10855 0.12136 0.14209 0.15391 0.15943 0.15977 0.16019 0.16024 0.16052 0.16174 0.16225 0.17020 0.17906 0.20163 0.21302 0.22184 0.23883 0.24546 0.25166 0.28377 0.29830 0.30643 0.31062 0.33211 0.33732 0.33882 0.34005 0.34044 0.34056 0.34112 0.34162 0.34186 0.34300 0.34436 0.34469 0.34680 0.35045 0.35254 0.35414 0.36265 0.37182 0.40973 0.41171 0.41927 0.44751 0.45924 0.47091 0.52042 0.59026</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.42024635D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00096419 0.00000058</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="149">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="149">2.66517 2.76550 2.79512 2.79520 2.78223 2.90896 2.08935 2.12021 2.87701 2.09293 2.09249 2.87237 2.12399 2.08987 2.67380 2.69151 2.68376 2.67019 2.65923 2.07193 2.08880 2.11809 2.08750 2.67366 2.06695 2.07075 2.09293 2.09282 2.07898 2.05155 1.95532 1.98036 1.94679 1.90767 1.89227 1.95140 1.92032 1.91787 1.87389 1.94986 1.89045 1.92289 1.90713 1.91959 1.87196 1.96906 1.94582 1.90124 1.88915 1.90957 1.84470 2.13051 2.07767 2.07486 2.08862 2.10285 2.09171 2.00150 2.16227 2.11941 2.10392 2.08255 2.09672 1.91356 1.98005 1.91621 1.87992 1.88483 1.88662 2.07512 2.11733 2.09073 2.10126 2.09739 2.08452 1.94301 1.94357 1.83593 1.91086 1.91491 1.91427 -3.12212 0.01829 1.06056 -1.07728 3.13347 -1.15723 3.03263 0.97018 2.90224 0.80892 -1.25353 0.80052 -1.32954 2.92463 3.04210 0.91203 -1.11699 -3.05910 1.12174 -0.99110 0.99593 -1.10642 3.06393 0.89781 -1.20360 3.03699 2.97380 0.87240 -1.17020 -1.24967 2.93211 0.88951 -0.34913 2.79638 1.74249 -1.39519 -2.49019 0.65532 -0.22723 2.93262 1.93443 -1.18890 -2.34662 0.81323 0.01456 -3.13093 3.13792 -0.00757 -0.00439 3.13835 -3.12831 0.01443 3.13451 -0.00931 -0.00316 3.13621 3.13257 -0.00541 -0.01028 3.13493 0.00743 -3.14081 -3.13192 0.00303 -0.00075 -3.13575 3.13728 0.00229</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="149">0.00001 -0.00020 0.00008 0.00003 0.00006 -0.00002 0.00001 0.00002 0.00003 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00005 -0.00005 -0.00004 0.00011 0.00007 0.00002 0.00001 0.00005 0.00001 -0.00007 0.00002 0.00000 0.00004 0.00007 0.00001 -0.00009 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00003 -0.00002 0.00007 -0.00005 -0.00002 -0.00005 0.00006 0.00000 0.00001 -0.00003 0.00002 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00008 0.00008 -0.00003 0.00000 0.00003 0.00006 -0.00003 0.00004 -0.00005 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="149">-0.00045 -0.00056 0.00006 0.00012 0.00008 0.00000 -0.00002 -0.00012 0.00002 0.00000 -0.00007 -0.00005 -0.00019 0.00003 -0.00004 -0.00026 -0.00008 0.00023 0.00006 -0.00001 -0.00006 -0.00008 -0.00004 -0.00016 0.00005 -0.00006 0.00002 0.00011 -0.00003 0.00004 -0.00018 -0.00029 -0.00023 -0.00006 -0.00011 0.00001 0.00008 0.00009 -0.00001 -0.00002 0.00006 0.00004 -0.00008 0.00008 -0.00008 0.00001 -0.00001 0.00000 0.00017 -0.00011 -0.00007 0.00014 -0.00019 0.00005 -0.00018 0.00015 0.00003 0.00038 -0.00026 -0.00012 0.00006 -0.00018 0.00012 -0.00004 -0.00012 0.00017 -0.00005 0.00006 -0.00001 0.00017 -0.00050 0.00033 -0.00018 0.00013 0.00004 0.00022 0.00010 0.00027 -0.00036 0.00000 -0.00022 0.00080 0.00115 -0.00049 -0.00026 -0.00021 -0.00018 -0.00018 -0.00011 0.00054 0.00054 0.00061 -0.00007 -0.00029 -0.00020 -0.00081 -0.00103 -0.00094 -0.00055 -0.00037 -0.00040 0.00015 0.00032 0.00030 0.00045 0.00052 0.00056 0.00033 0.00040 0.00044 0.00042 0.00049 0.00053 -0.00031 -0.00037 -0.00030 -0.00036 -0.00040 -0.00046 0.00009 0.00014 0.00021 0.00026 0.00017 0.00021 0.00006 0.00012 0.00001 0.00008 -0.00015 -0.00049 -0.00011 -0.00044 0.00033 0.00028 0.00026 0.00021 0.00009 0.00081 0.00046 0.00118 -0.00025 -0.00034 -0.00019 -0.00028 -0.00011 -0.00002 -0.00082 -0.00073</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="149">0.00028 -0.00012 0.00025 0.00004 0.00014 -0.00013 0.00004 0.00011 0.00008 0.00007 0.00007 -0.00005 0.00018 0.00001 0.00016 0.00007 -0.00007 0.00008 0.00009 0.00005 0.00005 0.00016 0.00002 -0.00005 0.00002 0.00004 0.00008 0.00012 0.00006 -0.00008 -0.00016 -0.00016 -0.00020 -0.00013 -0.00003 0.00009 -0.00004 0.00007 0.00004 -0.00010 -0.00018 0.00008 0.00022 -0.00004 0.00004 -0.00019 0.00029 -0.00008 -0.00013 0.00021 -0.00009 0.00014 -0.00003 -0.00012 -0.00013 0.00014 -0.00001 -0.00020 0.00005 0.00014 0.00005 -0.00004 -0.00002 -0.00008 0.00000 -0.00016 0.00007 0.00007 0.00010 -0.00010 -0.00015 0.00025 0.00003 -0.00014 0.00011 0.00018 -0.00014 0.00019 -0.00020 -0.00005 0.00005 0.00071 0.00057 -0.00087 -0.00064 -0.00073 -0.00053 -0.00039 -0.00048 0.00002 0.00015 0.00007 0.00029 0.00038 0.00037 -0.00022 -0.00013 -0.00014 -0.00066 -0.00070 -0.00072 -0.00014 -0.00018 -0.00020 0.00042 0.00034 0.00035 0.00028 0.00020 0.00022 0.00035 0.00027 0.00028 -0.00024 -0.00048 -0.00039 -0.00063 -0.00024 -0.00048 -0.00015 0.00027 0.00000 0.00041 -0.00006 0.00035 0.00009 0.00032 -0.00033 -0.00009 -0.00044 -0.00030 -0.00004 0.00009 0.00021 0.00032 -0.00003 0.00008 0.00017 0.00004 0.00002 -0.00011 0.00015 0.00021 0.00004 0.00010 -0.00014 -0.00021 -0.00001 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="149">-0.00017 -0.00068 0.00031 0.00016 0.00022 -0.00013 0.00002 -0.00001 0.00010 0.00007 -0.00001 -0.00010 -0.00002 0.00004 0.00012 -0.00019 -0.00015 0.00031 0.00015 0.00004 0.00000 0.00008 -0.00002 -0.00021 0.00007 -0.00002 0.00009 0.00024 0.00003 -0.00004 -0.00034 -0.00045 -0.00043 -0.00019 -0.00014 0.00010 0.00005 0.00016 0.00003 -0.00012 -0.00013 0.00011 0.00014 0.00004 -0.00004 -0.00017 0.00028 -0.00009 0.00004 0.00010 -0.00016 0.00029 -0.00022 -0.00007 -0.00031 0.00029 0.00002 0.00018 -0.00020 0.00002 0.00012 -0.00022 0.00010 -0.00012 -0.00012 0.00001 0.00002 0.00014 0.00009 0.00007 -0.00064 0.00058 -0.00015 0.00000 0.00015 0.00040 -0.00004 0.00046 -0.00055 -0.00006 -0.00017 0.00151 0.00171 -0.00136 -0.00090 -0.00094 -0.00072 -0.00058 -0.00059 0.00055 0.00069 0.00068 0.00022 0.00009 0.00017 -0.00103 -0.00117 -0.00109 -0.00121 -0.00107 -0.00111 0.00000 0.00015 0.00010 0.00087 0.00086 0.00092 0.00061 0.00060 0.00066 0.00077 0.00076 0.00082 -0.00054 -0.00085 -0.00069 -0.00099 -0.00063 -0.00094 -0.00006 0.00040 0.00021 0.00067 0.00010 0.00056 0.00014 0.00045 -0.00032 -0.00001 -0.00059 -0.00079 -0.00015 -0.00035 0.00054 0.00060 0.00023 0.00029 0.00026 0.00085 0.00048 0.00106 -0.00010 -0.00012 -0.00016 -0.00018 -0.00025 -0.00023 -0.00083 -0.00080</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="149">2.66500 2.76482 2.79543 2.79536 2.78246 2.90883 2.08937 2.12020 2.87711 2.09300 2.09248 2.87227 2.12397 2.08991 2.67392 2.69132 2.68361 2.67050 2.65938 2.07197 2.08880 2.11817 2.08749 2.67346 2.06702 2.07073 2.09302 2.09306 2.07901 2.05152 1.95498 1.97991 1.94635 1.90748 1.89213 1.95150 1.92037 1.91803 1.87392 1.94974 1.89033 1.92300 1.90727 1.91963 1.87192 1.96889 1.94610 1.90116 1.88919 1.90967 1.84454 2.13080 2.07745 2.07479 2.08831 2.10314 2.09173 2.00169 2.16207 2.11943 2.10404 2.08233 2.09682 1.91344 1.97993 1.91621 1.87994 1.88497 1.88671 2.07518 2.11669 2.09131 2.10111 2.09738 2.08467 1.94340 1.94352 1.83639 1.91031 1.91485 1.91409 -3.12061 0.02001 1.05920 -1.07818 3.13252 -1.15794 3.03206 0.96960 2.90280 0.80961 -1.25285 0.80075 -1.32946 2.92480 3.04106 0.91086 -1.11807 -3.06031 1.12067 -0.99221 0.99593 -1.10627 3.06404 0.89868 -1.20274 3.03790 2.97442 0.87300 -1.16954 -1.24890 2.93287 0.89033 -0.34968 2.79553 1.74180 -1.39618 -2.49082 0.65438 -0.22729 2.93303 1.93465 -1.18822 -2.34652 0.81380 0.01470 -3.13048 3.13760 -0.00758 -0.00498 3.13756 -3.12846 0.01408 3.13505 -0.00871 -0.00293 3.13650 3.13284 -0.00456 -0.00980 3.13599 0.00733 -3.14093 -3.13208 0.00285 -0.00100 -3.13598 3.13646 0.00148</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">0.000196 0.000033 0.005484 0.000964</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.891511e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 10 11 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">8 13 3 5 10 4 14 15 7 16 17 6 18 19 7 8 9 11 12 20 21 22 23 12 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4103 1.4634 1.4791 1.4792 1.4723 1.5394 1.1056 1.122 1.5224 1.1075 1.1073 1.52 1.124 1.1059 1.4149 1.4243 1.4202 1.413 1.4072 1.0964 1.1053 1.1208 1.1047 1.4148 1.0938 1.0958 1.1075 1.1075 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">8 3 3 5 2 2 2 4 4 14 3 3 3 7 7 16 2 2 2 6 6 18 5 5 7 4 4 6 1 1 6 7 7 12 2 2 2 21 21 22 8 8 12 9 9 11 1 1 1 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">13 5 10 10 4 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 7 8 8 6 9 9 6 11 11 12 20 20 21 22 23 22 23 23 12 24 24 11 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">117.5454 112.0314 113.4666 111.5426 109.3015 108.4192 111.8071 110.0263 109.8859 107.3659 111.7187 108.315 110.1733 109.2708 109.9846 107.2555 112.8188 111.4872 108.9333 108.2401 109.4106 105.6933 122.0692 119.0418 118.8809 119.669 120.4845 119.8461 114.6777 123.889 121.4333 120.5458 119.3211 120.133 109.639 113.4487 109.7905 107.7113 107.9929 108.0952 118.8955 121.3141 119.7901 120.3934 120.1713 119.4342 111.3261 111.3583 105.1909 109.4842 109.7162 109.6794</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">13 13 8 8 8 5 5 5 10 10 10 3 3 3 10 10 10 3 3 3 5 5 5 2 2 2 14 14 14 15 15 15 3 3 16 16 17 17 2 2 18 18 19 19 5 5 8 8 5 5 7 7 4 4 6 6 1 1 6 6 7 7 20 20 8 8 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">8 8 13 13 13 3 3 3 3 3 3 5 5 5 5 5 5 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">6 11 26 27 28 4 14 15 4 14 15 6 18 19 6 18 19 21 22 23 21 22 23 7 16 17 7 16 17 7 16 17 6 9 6 9 6 9 7 8 7 8 7 8 4 9 4 9 1 11 1 11 12 20 12 20 12 24 12 24 11 25 11 25 9 25 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-178.8842 1.0481 60.7654 -61.7239 179.5343 -66.3042 173.7571 55.5874 166.2864 46.3477 -71.8221 45.8666 -76.1773 167.5688 174.2993 52.2554 -63.9986 -175.2737 64.2707 -56.7858 57.0626 -63.393 175.5505 51.4405 -68.9611 174.0065 170.3864 49.9848 -67.0476 -71.6009 167.9975 50.9651 -20.0038 160.2208 99.8373 -79.9382 -142.6775 37.547 -13.0193 168.0269 110.8348 -68.1189 -134.4514 46.5948 0.8341 -179.3889 179.7895 -0.4336 -0.2515 179.8144 -179.239 0.8269 179.594 -0.5335 -0.1811 179.6914 179.4832 -0.3097 -0.5889 179.6181 0.4257 -179.9549 -179.4458 0.1736 -0.043 -179.6652 179.7532</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.6946"
                                 y3="1.8863"
                                 z3="-0.3788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.3323"
                                 y3="0.4294"
                                 z3="-0.3654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.5310"
                                 y3="-0.7288"
                                 z3="0.5146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.5110"
                                 y3="-1.8207"
                                 z3="0.1759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.0293"
                                 y3="1.0603"
                                 z3="-0.0903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.1239"
                                 y3="0.0831"
                                 z3="-0.1070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.1041"
                                 y3="-1.2930"
                                 z3="0.0655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.4377"
                                 y3="0.5550"
                                 z3="-0.2309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.9803"
                                 y3="-2.1797"
                                 z3="0.0744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.4136"
                                 y3="1.3999"
                                 z3="-0.1986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.5115"
                                 y3="-0.3346"
                                 z3="-0.2115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.2830"
                                 y3="-1.7006"
                                 z3="-0.0612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.8902"
                                 y3="2.6432"
                                 z3="0.8132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.5356"
                                 y3="-1.1481"
                                 z3="0.3800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.4397"
                                 y3="-0.4376"
                                 z3="1.5699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.7767"
                                 y3="-2.2846"
                                 z3="-0.7826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.5570"
                                 y3="-2.5980"
                                 z3="0.9480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.0440"
                                 y3="1.5517"
                                 z3="0.8913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.8568"
                                 y3="1.8266"
                                 z3="-0.8559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.8147"
                                 y3="-3.2481"
                                 z3="0.1866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.2743"
                                 y3="2.2509"
                                 z3="-0.8747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.4757"
                                 y3="1.7803"
                                 z3="0.8274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.3776"
                                 y3="0.9482"
                                 z3="-0.4574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.5301"
                                 y3="0.0304"
                                 z3="-0.3141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.1196"
                                 y3="-2.3932"
                                 z3="-0.0502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.8075"
                                 y3="2.3235"
                                 z3="1.3178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.0383"
                                 y3="2.5435"
                                 z3="1.4921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.9939"
                                 y3="3.6961"
                                 z3="0.5366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO/c1-12-7-6-9-4-3-5-11(13-2)10(9)8-12/h3-5H,6-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,12,9,11,4,3,5,7,6,8,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3/rA:28ONCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4s6;s1s6;s7;s2;s8;s9s11;s1;s3;s3;s4;s4;s5;s5;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1428760 0.6917150 0.4536795</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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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="160">1.13214 0.85962 0.92932 0.88483 1.36358 1.02128 1.10821 0.46756 0.18412 0.32723 1.15940 0.83084 0.83507 0.74591 0.89687 0.93515 1.18403 0.04111 0.07681 0.35309 1.17430 0.81417 0.73138 0.62304 0.92826 0.83968 0.88233 0.18109 0.05148 0.18529 1.17420 0.81413 0.72493 0.63499 0.87086 0.89947 0.93210 0.10430 0.16599 0.20905 1.17425 0.81409 0.73039 0.64802 0.81936 0.90670 0.94516 0.05454 0.15562 0.22866 1.17430 0.81375 0.75204 0.40238 0.90943 0.91869 0.79277 -0.01291 -0.04562 0.22341 1.17435 0.81381 0.75516 0.39124 0.91686 0.91795 0.76818 -0.08924 -0.18148 0.20198 1.17434 0.81385 0.76860 0.29688 0.96237 0.78589 0.83055 -0.03234 -0.00450 0.19464 1.17433 0.81401 0.74973 0.54319 0.92304 0.93747 0.78122 0.04618 0.20335 0.25124 1.17425 0.81427 0.73666 0.67319 0.87098 0.88806 0.94233 0.15540 0.17574 0.21184 1.17432 0.81403 0.75114 0.52790 0.93571 0.92582 0.78460 0.17778 0.06047 0.25496 1.17437 0.81411 0.75469 0.50521 0.93699 0.92803 0.76358 0.06888 0.02535 0.24052 1.17431 0.81431 0.74840 0.66796 0.96782 0.90316 0.78910 0.18484 0.17231 0.10573 0.52028 0.25564 0.52023 0.28750 0.51406 0.24361 0.51639 0.27328 0.51955 0.29581 0.51530 0.21962 0.52108 0.23926 0.51677 0.25282 0.51814 0.29338 0.51714 0.24755 0.51695 0.23486 0.52100 0.25018 0.51889 0.26160 0.52012 0.26937 0.51749 0.24788</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6616 0.3304 2.5429</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6483</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.0717 -70.1443 -82.1445</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0385 0.6957 3.0957</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3818 4.3092 -7.6910 -0.0385 0.6957 3.0957</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">20.5046 -9.4577 -6.7374 9.7634 -4.2676 4.5334 3.9660 0.3042 5.3459 9.0637</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1852.3250 -1117.9348 -182.0173 -7.2018 6.8647 16.9008 0.0133 -4.7502 -8.5261 -498.8279 -384.6794 -235.5817 7.1706 23.0200 6.3255</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.290034"
                                 y3="2.08532"
                                 z3="0.353898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.488081"
                                 y3="0.374205"
                                 z3="-0.343821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.680349"
                                 y3="-0.916988"
                                 z3="0.351619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.57486"
                                 y3="-1.897199"
                                 z3="-0.080472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.247317"
                                 y3="1.055902"
                                 z3="0.084783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.049047"
                                 y3="0.122115"
                                 z3="0.135472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.189122"
                                 y3="-1.284189"
                                 z3="0.067162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.254732"
                                 y3="0.67745"
                                 z3="0.278128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.962226"
                                 y3="-2.113124"
                                 z3="0.131862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.654633"
                                 y3="1.267924"
                                 z3="-0.253969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.403276"
                                 y3="-0.143655"
                                 z3="0.334757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.244407"
                                 y3="-1.547547"
                                 z3="0.259765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.601151"
                                 y3="2.723827"
                                 z3="0.476092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.672314"
                                 y3="-1.318857"
                                 z3="0.074251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.668155"
                                 y3="-0.795546"
                                 z3="1.466928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.744075"
                                 y3="-2.167009"
                                 z3="-1.141221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.640377"
                                 y3="-2.831299"
                                 z3="0.510521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.366705"
                                 y3="1.530284"
                                 z3="1.096716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.035742"
                                 y3="1.887813"
                                 z3="-0.612498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.843297"
                                 y3="-3.201988"
                                 z3="0.083252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.476764"
                                 y3="2.173284"
                                 z3="-0.862632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.88281"
                                 y3="1.599678"
                                 z3="0.792054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.54858"
                                 y3="0.757516"
                                 z3="-0.654738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.404146"
                                 y3="0.285216"
                                 z3="0.438144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.128663"
                                 y3="-2.192909"
                                 z3="0.308379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.244067"
                                 y3="2.493694"
                                 z3="-0.395871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.115657"
                                 y3="2.413727"
                                 z3="1.406479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.393874"
                                 y3="3.803753"
                                 z3="0.50966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO/c1-12-7-6-9-4-3-5-11(13-2)10(9)8-12/h3-5H,6-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,12,9,11,4,3,5,7,6,8,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3/rA:28ONCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4s6;s1s6;s7;s2;s8;s9s11;s1;s3;s3;s4;s4;s5;s5;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.205815 0.000000 4.977730 1.479115 0.000000 4.925114 2.462235 1.539358 0.000000 2.751413 1.479158 2.452973 2.975803 0.000000 2.386424 2.498432 2.837288 2.540151 1.519993 0.000000 3.691031 2.864330 2.534159 1.522447 2.568290 1.414913 0.000000 1.410349 3.806235 4.246468 3.842395 2.537884 1.424284 2.444841 0.000000 4.217071 4.279918 3.840233 2.555096 3.863551 2.453361 1.420184 2.809672 0.000000 5.048501 1.472294 2.467753 3.791248 2.440261 3.803261 4.315804 4.973293 5.735481 0.000000 2.491586 4.965282 5.142137 4.367253 3.850747 2.474720 2.844812 1.413002 2.448796 6.247993 0.000000 3.757314 5.143334 4.965809 3.850301 4.358979 2.839569 2.455304 2.435243 1.407204 6.556635 1.414842 0.000000 1.463439 5.665093 6.416017 6.253217 4.212577 3.729407 4.900719 2.457579 5.118659 6.464323 2.877774 4.291702 0.000000 6.024244 2.107997 1.105634 2.181222 3.394142 3.899771 3.483371 5.320017 4.702461 2.607581 6.193687 5.924044 7.474031 0.000000 5.020506 2.163228 1.121967 2.191661 2.712372 3.078084 2.888549 4.355686 4.086328 2.862260 5.237001 5.114294 6.413527 1.794920 0.000000 5.433553 2.765349 2.160494 1.107529 3.483821 3.121403 2.158110 4.370165 2.991272 4.029418 4.844894 4.272526 6.739212 2.432044 3.088248 0.000000 5.725817 3.423997 2.184348 1.107297 3.930150 3.375744 2.167085 4.554885 2.726298 4.630907 4.858545 4.099078 6.989362 2.570326 2.472919 1.783336 0.000000 2.813912 2.160823 2.875755 3.629978 1.123967 2.154798 3.219929 2.875646 4.430495 2.669793 4.194688 4.818055 4.189702 3.805112 2.690783 4.338289 4.409300 0.000000 2.526295 2.114826 3.391336 3.860054 1.105911 2.156552 3.352656 2.739427 4.533591 2.715031 4.104997 4.829277 3.887279 4.207834 3.766855 4.150044 4.888432 1.777295 0.000000 5.313045 4.906080 4.208245 2.752592 4.743448 3.442189 2.178096 3.906058 1.096417 6.350213 3.442410 2.175187 6.193518 4.892545 4.476138 3.043848 2.547274 5.320302 5.470003 0.000000 4.920371 2.117391 3.414449 4.560466 2.667690 4.117372 4.860785 5.091749 6.250356 1.105344 6.432482 6.916369 6.247907 3.620918 3.859359 4.681663 5.504881 2.950398 2.470354 6.960688 0.000000 5.214033 2.176526 2.823739 4.279730 2.782400 4.160773 4.741887 5.244898 6.139636 1.120843 6.539359 6.908773 6.588270 3.012872 2.769105 4.743382 4.974065 2.535433 3.187724 6.774547 1.797744 0.000000 6.072052 2.118785 2.703147 4.027444 3.396213 4.612371 4.867707 5.878356 6.263250 1.104660 7.079513 7.231480 7.500921 2.368669 3.232563 4.081025 4.763934 3.713366 3.690445 6.730129 1.787850 1.801581 0.000000 2.777938 5.944555 6.202730 5.460990 4.728100 3.470267 3.938558 2.190762 3.436397 7.160384 1.093783 2.176198 2.567696 7.265106 6.252942 5.917093 5.930019 4.974428 4.835781 4.341024 7.252844 7.413015 8.041350 0.000000 4.656809 6.209932 5.947644 4.728824 5.454720 3.935362 3.448428 3.428045 2.175080 7.635883 2.174011 1.095794 4.947797 6.860909 6.074369 5.083856 4.815823 5.889989 5.902760 2.508350 8.004160 7.986139 8.280861 2.496765 0.000000 2.132409 6.111666 6.876786 6.526981 4.740338 4.092836 5.125777 2.776774 5.167986 7.008188 2.862928 4.214358 1.107529 7.911566 7.017370 6.867260 7.282506 4.941173 4.327907 6.199520 6.744635 7.280302 7.987907 2.366132 4.740626 0.000000 2.132763 6.214908 6.767575 6.541869 4.756691 4.108807 5.137112 2.784040 5.172455 7.064472 2.862914 4.214940 1.107473 7.860252 6.614799 7.147791 7.136729 4.579082 4.646177 6.200871 6.976152 7.072392 8.107538 2.356152 4.735725 1.808687 0.000000 2.048350 6.026916 6.932395 6.971367 4.581427 4.434223 5.723183 3.335420 6.099327 6.602877 3.951292 5.359217 1.100150 7.951688 6.906087 7.449700 7.765249 4.433424 4.085625 7.187943 6.245478 6.658412 7.670270 3.661402 6.044865 1.805289 1.804835 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1888924 0.6291351 0.4202110</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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5886 NPrTT= 29721 LenC2= 5572 LenP2D= 19093.</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= 160 RedAO= T EigKep= 5.32D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28.</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">-557.142754329333</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.219315962115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076561632781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.347164921291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127848959177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.351061111457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003896190166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.357547606987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006486495530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.357963997779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000416390791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.357974734692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010736913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.357976346331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001611639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.357938954161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000037392170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.357939113476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000159316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.357939140279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.357939243600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.357939248915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.357939249036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.357939249059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-557.357939249</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.553157182872e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.912622836459e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.924446951313e+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=85137526.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97326 IEndB=       97326 NGot=   939524096 MDV=   856473131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473131 LenY=   856447090</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=  12880 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.60287118e-01 1.30007808e-01 1.00046018e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000419072 0.029816199 -0.028248547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001049861 -0.002295325 -0.002753447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002668881 -0.010430936 -0.009027679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001752026 0.001803759 0.003107628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000318871 -0.005084243 -0.014599246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012791915 0.002748302 0.003731118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004408641 -0.002017115 -0.003007909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001077093 -0.023947282 0.005368254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000354716 -0.006718459 0.001619118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002750232 0.000284066 -0.010695254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013421564 -0.000261703 -0.000646700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005945940 -0.008330784 -0.000580786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003654561 0.009645490 0.010246078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006481875 0.001528097 -0.002092208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001726035 0.003000472 0.014621486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003867094 -0.002581101 -0.004646819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000163917 -0.006522222 0.003504934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000674129 0.009788808 0.013709118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001858081 0.005779228 -0.001367210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002773709 -0.006222953 0.001218056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002458822 0.005015246 -0.003142137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002105071 0.006525766 0.013750206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004679800 -0.003987607 -0.000593367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004375559 0.004985606 -0.001311269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005302992 -0.003978555 -0.000027169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006771965 -0.002284067 0.007335619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006407330 -0.000796103 0.008160133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000389591 0.004537416 -0.003632002</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029816199</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007743818</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">-557.374062837847</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.374082934794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020096947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.374081763168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001171626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.374083296037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001532869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.374083315541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.374083321192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.374083321799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.374083321815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.374083321811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-557.374083322</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.545303615581e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.885161616800e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.793029182360e+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=85137526.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97326 IEndB=       97326 NGot=   939524096 MDV=   856473131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473131 LenY=   856447090</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=  12880 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="160">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160</array>
                     <array dataType="xsd:string" dictRef="x:label" size="160">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="160">-18.787797 -13.980640 -9.954525 -9.948482 -9.912300 -9.911845 -9.904307 -9.904189 -9.901829 -9.898300 -9.896933 -9.890186 -9.888701 -0.962228 -0.836172 -0.768708 -0.702508 -0.691824 -0.656862 -0.633387 -0.612645 -0.572669 -0.547677 -0.523381 -0.485431 -0.465388 -0.434206 -0.426286 -0.413187 -0.407371 -0.401360 -0.392063 -0.372080 -0.368333 -0.361256 -0.349726 -0.337908 -0.332318 -0.322925 -0.313505 -0.307408 -0.292226 -0.280797 -0.268187 -0.264581 -0.205217 -0.184854 -0.153277 -0.024074 -0.017841 0.044476 0.082738 0.092416 0.100523 0.105550 0.107034 0.120026 0.130077 0.142418 0.150029 0.156138 0.159576 0.165709 0.169753 0.170476 0.172989 0.180876 0.183579 0.198499 0.204050 0.206907 0.226260 0.232107 0.236341 0.239913 0.241750 0.255920 0.263774 0.283696 0.289428 0.296570 0.305594 0.322847 0.326233 0.336208 0.336890 0.352465 0.356859 0.369283 0.379160 0.388776 0.390428 0.396349 0.402416 0.414586 0.418909 0.425277 0.437023 0.450205 0.460971 0.472335 0.485735 0.512524 0.532393 0.552891 0.568823 0.575061 0.595148 0.630569 0.678659 0.682745 0.712352 0.731023 0.736730 0.782050 0.802907 0.805623 0.833944 0.856392 0.871214 0.901675 0.939676 0.947681 0.961305 0.982318 1.010887 1.021099 1.041006 1.047126 1.055562 1.074655 1.093335 1.112639 1.127890 1.147168 1.151598 1.186861 1.203355 1.232764 1.247911 1.266184 1.334903 1.383864 1.451533 1.468645 1.576150 1.791697 22.326255 22.516583 22.543315 22.566067 22.596617 22.614140 22.650318 22.675649 22.711326 22.741770 22.816809 31.547753 41.563692</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="160">29.116569 22.049389 15.955570 15.958309 15.958440 15.957132 15.954649 15.957584 15.953037 15.955748 15.954580 15.956185 15.954618 2.532512 1.706739 1.558453 1.523508 1.572904 1.604768 1.585507 1.585418 1.469166 1.498801 1.569058 1.491336 1.321441 1.310715 1.301634 1.104873 1.121292 1.285017 1.202689 1.318951 1.080928 1.340628 1.116183 1.327735 1.282613 1.116129 1.355396 1.236650 1.656496 1.575409 1.807641 1.536342 1.196617 1.642647 1.647176 1.425196 1.570852 1.899737 1.155209 1.162323 1.335795 1.207129 1.668132 1.359986 1.161224 1.330202 1.298593 1.376796 1.325591 1.322321 1.204616 1.235671 1.160238 1.092263 1.441829 1.897286 1.160156 1.202394 1.344791 1.408235 1.411589 1.241591 1.374917 1.566032 1.337779 1.607196 1.409508 1.558291 1.910334 1.597287 1.552328 1.677847 1.557719 1.803892 1.441762 1.926175 1.792077 2.057239 1.596756 2.047569 1.790295 2.054010 1.744467 2.240703 2.228167 1.784656 2.378819 1.902171 1.714066 1.824332 1.904171 1.908978 2.430863 1.749975 2.166447 3.384813 1.906468 2.303823 2.553207 2.298829 2.500430 2.511657 2.481261 2.438880 2.693312 2.908344 2.956211 2.834490 3.029186 2.908455 3.001643 3.009027 2.772112 2.854052 2.581678 2.544902 2.569241 2.677956 2.729320 2.661234 2.670126 2.626877 2.734472 2.827413 2.627366 2.897674 2.642100 3.024239 2.867857 3.441972 2.908631 2.883529 3.723013 5.410294 57.408888 57.390355 57.401658 57.401961 57.404568 57.407909 57.399184 57.399778 57.385569 57.396751 57.387584 80.072513 105.841694</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.545303615581D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3544S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 12:48:45 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.277895 -0.058286 -0.411023 -0.530039 -0.476784 0.071749 0.331210 0.209727 -0.423753 -0.642708 -0.406749 -0.211733 -0.527947 0.224076 0.192263 0.242333 0.210328 0.184634 0.265074 0.239668 0.230410 0.188476 0.235310 0.248195 0.228817 0.219512 0.210512 0.234624</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="43">-9.91184 -9.90431 -9.90419 -9.90183 -9.89830 -9.89693 -9.89019 -9.88870 -0.96223 -0.83617 -0.76871 -0.70251 -0.69182 -0.65686 -0.63339 -0.61264 -0.57267 -0.54768 -0.52338 -0.48543 -0.46539 -0.43421 -0.42629 -0.41319 -0.40737 -0.40136 -0.39206 -0.37208 -0.36833 -0.36126 -0.34973 -0.33791 -0.33232 -0.32292 -0.31351 -0.30741 -0.29223 -0.28080 -0.26819 -0.26458 -0.20522 -0.18485 -0.15328</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="112">-0.02407 -0.01784 0.04448 0.08274 0.09242 0.10052 0.10555 0.10703 0.12003 0.13008 0.14242 0.15003 0.15614 0.15958 0.16571 0.16975 0.17048 0.17299 0.18088 0.18358 0.19850 0.20405 0.20691 0.22626 0.23211 0.23634 0.23991 0.24175 0.25592 0.26377 0.28370 0.28943 0.29657 0.30559 0.32285 0.32623 0.33621 0.33689 0.35246 0.35686 0.36928 0.37916 0.38878 0.39043 0.39635 0.40242 0.41459 0.41891 0.42528 0.43702 0.45021 0.46097 0.47233 0.48573 0.51252 0.53239 0.55289 0.56882 0.57506 0.59515 0.63057 0.67866 0.68274 0.71235 0.73102 0.73673 0.78205 0.80291 0.80562 0.83394 0.85639 0.87121 0.90168 0.93968 0.94768 0.96130 0.98232 1.01089 1.02110 1.04101 1.04713 1.05556 1.07465 1.09334 1.11264 1.12789 1.14717 1.15160 1.18686 1.20335 1.23276 1.24791 1.26618 1.33490 1.38386 1.45153 1.46865 1.57615 1.79170 22.32626 22.51658 22.54332 22.56607 22.59662 22.61414 22.65032 22.67565 22.71133 22.74177 22.81681 31.54775 41.56369</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="160">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="160">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="160">-18.78780 -13.98064 -9.95453 -9.94848 -9.91230 -9.91184 -9.90431 -9.90419 -9.90183 -9.89830 -9.89693 -9.89019 -9.88870 -0.96223 -0.83617 -0.76871 -0.70251 -0.69182 -0.65686 -0.63339 -0.61264 -0.57267 -0.54768 -0.52338 -0.48543 -0.46539 -0.43421 -0.42629 -0.41319 -0.40737 -0.40136 -0.39206 -0.37208 -0.36833 -0.36126 -0.34973 -0.33791 -0.33232 -0.32292 -0.31351 -0.30741 -0.29223 -0.28080 -0.26819 -0.26458 -0.20522 -0.18485 -0.15328 -0.02407 -0.01784 0.04448 0.08274 0.09242 0.10052 0.10555 0.10703 0.12003 0.13008 0.14242 0.15003 0.15614 0.15958 0.16571 0.16975 0.17048 0.17299 0.18088 0.18358 0.19850 0.20405 0.20691 0.22626 0.23211 0.23634 0.23991 0.24175 0.25592 0.26377 0.28370 0.28943 0.29657 0.30559 0.32285 0.32623 0.33621 0.33689 0.35246 0.35686 0.36928 0.37916 0.38878 0.39043 0.39635 0.40242 0.41459 0.41891 0.42528 0.43702 0.45021 0.46097 0.47233 0.48573 0.51252 0.53239 0.55289 0.56882 0.57506 0.59515 0.63057 0.67866 0.68274 0.71235 0.73102 0.73673 0.78205 0.80291 0.80562 0.83394 0.85639 0.87121 0.90168 0.93968 0.94768 0.96130 0.98232 1.01089 1.02110 1.04101 1.04713 1.05556 1.07465 1.09334 1.11264 1.12789 1.14717 1.15160 1.18686 1.20335 1.23276 1.24791 1.26618 1.33490 1.38386 1.45153 1.46865 1.57615 1.79170 22.32626 22.51658 22.54332 22.56607 22.59662 22.61414 22.65032 22.67565 22.71133 22.74177 22.81681 31.54775 41.56369</array>
                        <matrix cols="160"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="160">0.58057 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12411 0.00552 0.01923 -0.01067 -0.00043 -0.00160 0.02987 0.02596 -0.00427 0.00049 -0.03142 0.00543 -0.01185 0.01096 -0.00163 -0.00100 0.00128 0.00554 -0.00904 0.00506 0.00319 0.00911 -0.00097 0.00791 -0.00134 -0.00428 0.01461 -0.00188 0.02471 -0.01334 0.02401 0.00834 0.00049 -0.00072 0.00003 0.00114 0.00049 -0.06027 0.00313 -0.00759 -0.00056 0.00102 0.00062 0.00326 0.00367 -0.00189 0.00190 -0.01224 -0.01028 0.01196 -0.00226 -0.00351 -0.00597 0.00446 0.00555 0.01941 0.00022 -0.00875 0.00422 -0.00268 -0.00623 -0.00503 -0.00277 -0.01607 0.00527 -0.01818 -0.00842 -0.01036 0.00287 -0.00306 0.00005 0.02013 -0.00465 0.00215 -0.00252 -0.00304 -0.00301 -0.00564 0.00240 -0.00092 0.00119 -0.00298 -0.00116 -0.00540 0.00504 -0.00178 0.00310 -0.00492 -0.00573 0.00830 -0.01406 0.00405 0.00952 0.00996 0.00556 -0.00820 -0.00968 0.01235 -0.00666 0.00949 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                           <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">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="160">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="160">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="160">1.13232 0.85938 0.94314 0.90435 1.10009 1.02118 1.30947 0.28893 0.23965 0.48235 1.15938 0.83092 0.83107 0.73461 0.89842 0.91316 1.20421 0.06026 0.06242 0.38497 1.17434 0.81421 0.73069 0.63440 0.91780 0.81304 0.89543 0.16243 0.04261 0.21097 1.17424 0.81414 0.72390 0.65164 0.86109 0.89635 0.92523 0.09544 0.17202 0.20773 1.17429 0.81412 0.72963 0.65593 0.81775 0.90046 0.93021 0.06253 0.14441 0.22379 1.17431 0.81380 0.74884 0.43208 0.89281 0.91495 0.79986 -0.05320 -0.04367 0.21684 1.17439 0.81385 0.75412 0.41688 0.90951 0.90901 0.76212 -0.07905 -0.20173 0.20543 1.17444 0.81383 0.77119 0.35576 0.96390 0.74962 0.82033 -0.04700 -0.00836 0.20720 1.17435 0.81407 0.74778 0.54774 0.90980 0.92962 0.78641 0.05500 0.20045 0.26096 1.17430 0.81431 0.73508 0.68200 0.85043 0.89209 0.93307 0.14014 0.18165 0.22052 1.17430 0.81413 0.74477 0.53047 0.91814 0.91402 0.81007 0.14550 0.04615 0.29165 1.17440 0.81412 0.75264 0.53174 0.93204 0.91409 0.76044 0.07693 0.03520 0.24553 1.17435 0.81431 0.74811 0.68425 0.75871 0.91317 0.96251 0.09164 0.19844 0.18785 0.51682 0.26976 0.51068 0.30036 0.50982 0.25548 0.51203 0.28085 0.50680 0.29607 0.51230 0.23521 0.51653 0.25128 0.51312 0.26232 0.50864 0.30569 0.51379 0.25991 0.51611 0.24609 0.51667 0.26246 0.51166 0.26790 0.51184 0.26848 0.51331 0.24541</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.280857 -0.079404 -0.395912 -0.521782 -0.453123 0.103374 0.335470 0.199072 -0.426189 -0.623596 -0.389199 -0.237124 -0.533341 0.213428 0.188963 0.234697 0.207119 0.197122 0.252495 0.232192 0.224557 0.185672 0.226301 0.237801 0.220871 0.220436 0.219672 0.241284</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">3.53451849e-01 2.60643211e-01 3.35873735e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8984 0.6625 0.8537</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4053</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.2609 -70.2963 -82.5630</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.1664 -0.0992 0.4906</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.4458 2.4104 -9.8563 5.1664 -0.0992 0.4906</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">49.7148 -12.0063 -34.8639 25.2286 10.4228 -4.7649 10.6763 -0.9923 -11.6739 3.2734</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2057.1668 -1136.4508 -161.4312 -31.9653 -53.2441 -31.2256 -18.2838 -87.4793 -14.4110 -505.8682 -413.6736 -237.5612 -0.9660 -11.4338 -15.5925</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">-557.3740833</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.203E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.814E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.5357994,1.7921087,-7.327908,3.8410737,-0.0737556,0.3647408</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H15N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3534518 0.2606432 0.3358737</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.29003399"
                        y3="2.08531961"
                        z3="0.35389829">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000147852 0.000107972 0.000041599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000081891 -0.000042979 -0.000199670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000021400 -0.000074689 0.000090343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000043381 0.000063010 0.000024988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000030854 0.000023521 0.000067029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000060534 0.000047601 -0.000043993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000106571 -0.000145588 -0.000013463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000124212 0.000047440 0.000017094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000061030 0.000069759 0.000018547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000066729 0.000021065 0.000002034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000102049 -0.000214286 -0.000015312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000076042 0.000095894 0.000016264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000302427 -0.000064955 -0.000108386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013790 0.000002143 -0.000007533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004848 -0.000005283 0.000024970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000019731 -0.000002894 -0.000030498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005108 -0.000012202 -0.000006483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000031556 0.000036307 0.000022285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000016565 0.000014710 0.000004202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000015305 -0.000016976 -0.000013763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000016418 0.000002141 0.000004831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003122 0.000005617 0.000049743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001437 -0.000011194 -0.000003301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010798 0.000082694 0.000024078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001363 -0.000008433 -0.000012941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000066513 -0.000000530 -0.000002866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000041817 -0.000041114 0.000046609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000017202 0.000021247 0.000003591</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.48808131"
                        y3="0.37420452"
                        z3="-0.34382135"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.68034875"
                        y3="-0.91698752"
                        z3="0.35161897"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.57486"
                        y3="-1.89719924"
                        z3="-0.08047194"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.24731692"
                        y3="1.05590202"
                        z3="0.08478265"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.04904679"
                        y3="0.12211504"
                        z3="0.13547185"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.18912235"
                        y3="-1.28418902"
                        z3="0.06716228"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.25473158"
                        y3="0.67744989"
                        z3="0.27812763"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.96222585"
                        y3="-2.11312436"
                        z3="0.13186194"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.65463256"
                        y3="1.26792427"
                        z3="-0.25396863"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.40327627"
                        y3="-0.1436551"
                        z3="0.33475671"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.24440677"
                        y3="-1.54754724"
                        z3="0.25976455"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.60115142"
                        y3="2.72382729"
                        z3="0.47609221"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.67231369"
                        y3="-1.31885731"
                        z3="0.07425135"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.66815452"
                        y3="-0.79554569"
                        z3="1.46692778"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.74407507"
                        y3="-2.16700894"
                        z3="-1.14122126"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.64037739"
                        y3="-2.83129865"
                        z3="0.51052111"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.36670459"
                        y3="1.53028394"
                        z3="1.09671633"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.03574197"
                        y3="1.88781308"
                        z3="-0.6124979"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.84329699"
                        y3="-3.20198779"
                        z3="0.08325248"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.4767642"
                        y3="2.17328448"
                        z3="-0.86263163"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.88280999"
                        y3="1.59967848"
                        z3="0.79205411"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.54857974"
                        y3="0.75751644"
                        z3="-0.65473758"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.40414648"
                        y3="0.28521643"
                        z3="0.4381441"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.12866316"
                        y3="-2.19290916"
                        z3="0.30837889"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.24406663"
                        y3="2.49369443"
                        z3="-0.39587115"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.11565704"
                        y3="2.41372686"
                        z3="1.40647859"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.39387366"
                        y3="3.80375323"
                        z3="0.50965965"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15NO/c1-12-7-6-9-4-3-5-11(13-2)10(9)8-12/h3-5H,6-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,12,9,11,4,3,5,7,6,8,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3/rA:28ONCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4s6;s1s6;s7;s2;s8;s9s11;s1;s3;s3;s4;s4;s5;s5;s9;s10;s10;s10;s11;s12;s13;s13;s13;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000031021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H15NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.29003"
                        y3="2.08532"
                        z3="0.3539"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.48808"
                        y3="0.37421"
                        z3="-0.34382"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.68035"
                        y3="-0.91699"
                        z3="0.35162"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.57486"
                        y3="-1.8972"
                        z3="-0.08047"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.24732"
                        y3="1.0559"
                        z3="0.08478"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.04905"
                        y3="0.12212"
                        z3="0.13547"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.18912"
                        y3="-1.28419"
                        z3="0.06716"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.25473"
                        y3="0.67745"
                        z3="0.27813"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.96223"
                        y3="-2.11312"
                        z3="0.13186"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.65463"
                        y3="1.26792"
                        z3="-0.25397"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.40328"
                        y3="-0.14366"
                        z3="0.33476"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.24441"
                        y3="-1.54755"
                        z3="0.25977"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.60115"
                        y3="2.72383"
                        z3="0.47609"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.67231"
                        y3="-1.31886"
                        z3="0.07425"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.66816"
                        y3="-0.79555"
                        z3="1.46693"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.74408"
                        y3="-2.16701"
                        z3="-1.14122"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.64038"
                        y3="-2.8313"
                        z3="0.51052"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.36671"
                        y3="1.53028"
                        z3="1.09672"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.03574"
                        y3="1.88781"
                        z3="-0.6125"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.8433"
                        y3="-3.20199"
                        z3="0.08325"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.47676"
                        y3="2.17328"
                        z3="-0.86263"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.88281"
                        y3="1.59968"
                        z3="0.79205"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.54858"
                        y3="0.75752"
                        z3="-0.65474"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.40415"
                        y3="0.28522"
                        z3="0.43814"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.12866"
                        y3="-2.19291"
                        z3="0.30838"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.24407"
                        y3="2.49369"
                        z3="-0.39587"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.11566"
                        y3="2.41373"
                        z3="1.40648"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.39387"
                        y3="3.80375"
                        z3="0.50966"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <formula concise="C 11 H 15 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</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/C11H15NO/c1-12-7-6-9-4-3-5-11(13-2)10(9)8-12/h3-5H,6-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,12,9,11,4,3,5,7,6,8,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3/rA:28ONCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4s6;s1s6;s7;s2;s8;s9s11;s1;s3;s3;s4;s4;s5;s5;s9;s10;s10;s10;s11;s12;s13;s13;s13;/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-17267.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=000031021-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000031021</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000304 0.000073 0.014196 0.003842</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">-1.459700e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">793.9542592917</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.290034"
                                 y3="2.08532"
                                 z3="0.353898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.488081"
                                 y3="0.374205"
                                 z3="-0.343821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.680349"
                                 y3="-0.916988"
                                 z3="0.351619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.57486"
                                 y3="-1.897199"
                                 z3="-0.080472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.247317"
                                 y3="1.055902"
                                 z3="0.084783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.049047"
                                 y3="0.122115"
                                 z3="0.135472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.189122"
                                 y3="-1.284189"
                                 z3="0.067162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.254732"
                                 y3="0.67745"
                                 z3="0.278128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.962226"
                                 y3="-2.113124"
                                 z3="0.131862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.654633"
                                 y3="1.267924"
                                 z3="-0.253969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.403276"
                                 y3="-0.143655"
                                 z3="0.334757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.244407"
                                 y3="-1.547547"
                                 z3="0.259765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.601151"
                                 y3="2.723827"
                                 z3="0.476092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.672314"
                                 y3="-1.318857"
                                 z3="0.074251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.668155"
                                 y3="-0.795546"
                                 z3="1.466928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.744075"
                                 y3="-2.167009"
                                 z3="-1.141221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.640377"
                                 y3="-2.831299"
                                 z3="0.510521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.366705"
                                 y3="1.530284"
                                 z3="1.096716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.035742"
                                 y3="1.887813"
                                 z3="-0.612498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.843297"
                                 y3="-3.201988"
                                 z3="0.083252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.476764"
                                 y3="2.173284"
                                 z3="-0.862632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.88281"
                                 y3="1.599678"
                                 z3="0.792054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.54858"
                                 y3="0.757516"
                                 z3="-0.654738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.404146"
                                 y3="0.285216"
                                 z3="0.438144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.128663"
                                 y3="-2.192909"
                                 z3="0.308379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.244067"
                                 y3="2.493694"
                                 z3="-0.395871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.115657"
                                 y3="2.413727"
                                 z3="1.406479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.393874"
                                 y3="3.803753"
                                 z3="0.50966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO/c1-12-7-6-9-4-3-5-11(13-2)10(9)8-12/h3-5H,6-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,12,9,11,4,3,5,7,6,8,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3/rA:28ONCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4s6;s1s6;s7;s2;s8;s9s11;s1;s3;s3;s4;s4;s5;s5;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.205815 0.000000 4.977730 1.479116 0.000000 4.925114 2.462235 1.539358 0.000000 2.751413 1.479158 2.452973 2.975802 0.000000 2.386424 2.498431 2.837288 2.540151 1.519993 0.000000 3.691031 2.864331 2.534159 1.522448 2.568290 1.414913 0.000000 1.410349 3.806235 4.246469 3.842395 2.537884 1.424285 2.444841 0.000000 4.217071 4.279918 3.840233 2.555096 3.863551 2.453361 1.420184 2.809672 0.000000 5.048502 1.472294 2.467753 3.791248 2.440262 3.803261 4.315805 4.973294 5.735481 0.000000 2.491587 4.965282 5.142137 4.367253 3.850747 2.474719 2.844811 1.413002 2.448796 6.247993 0.000000 3.757314 5.143334 4.965809 3.850301 4.358979 2.839569 2.455304 2.435242 1.407205 6.556636 1.414841 0.000000 1.463438 5.665092 6.416017 6.253216 4.212577 3.729407 4.900718 2.457579 5.118658 6.464323 2.877774 4.291701 0.000000 6.024244 2.107997 1.105634 2.181223 3.394142 3.899771 3.483372 5.320018 4.702461 2.607581 6.193687 5.924044 7.474031 0.000000 5.020506 2.163228 1.121967 2.191661 2.712373 3.078084 2.888550 4.355687 4.086328 2.862260 5.237002 5.114295 6.413527 1.794920 0.000000 5.433553 2.765350 2.160494 1.107529 3.483821 3.121403 2.158110 4.370165 2.991272 4.029418 4.844893 4.272527 6.739211 2.432044 3.088248 0.000000 5.725817 3.423997 2.184348 1.107298 3.930150 3.375744 2.167085 4.554886 2.726298 4.630907 4.858544 4.099078 6.989361 2.570327 2.472920 1.783336 0.000000 2.813913 2.160822 2.875756 3.629978 1.123966 2.154798 3.219929 2.875647 4.430495 2.669793 4.194688 4.818056 4.189702 3.805111 2.690783 4.338288 4.409300 0.000000 2.526295 2.114825 3.391336 3.860054 1.105912 2.156552 3.352656 2.739428 4.533591 2.715031 4.104997 4.829277 3.887279 4.207834 3.766855 4.150044 4.888433 1.777295 0.000000 5.313045 4.906081 4.208245 2.752592 4.743448 3.442189 2.178096 3.906059 1.096418 6.350213 3.442410 2.175188 6.193517 4.892546 4.476139 3.043848 2.547274 5.320302 5.470003 0.000000 4.920371 2.117391 3.414449 4.560465 2.667690 4.117372 4.860785 5.091749 6.250356 1.105344 6.432481 6.916369 6.247906 3.620917 3.859359 4.681663 5.504881 2.950397 2.470354 6.960688 0.000000 5.214033 2.176526 2.823739 4.279729 2.782400 4.160773 4.741887 5.244899 6.139636 1.120843 6.539358 6.908773 6.588269 3.012872 2.769104 4.743382 4.974065 2.535433 3.187724 6.774547 1.797744 0.000000 6.072053 2.118786 2.703147 4.027444 3.396213 4.612371 4.867707 5.878357 6.263250 1.104660 7.079513 7.231480 7.500921 2.368669 3.232563 4.081024 4.763934 3.713366 3.690445 6.730129 1.787850 1.801581 0.000000 2.777938 5.944554 6.202730 5.460989 4.728100 3.470267 3.938557 2.190761 3.436396 7.160384 1.093782 2.176197 2.567696 7.265105 6.252942 5.917092 5.930018 4.974428 4.835780 4.341024 7.252844 7.413015 8.041350 0.000000 4.656809 6.209932 5.947644 4.728824 5.454720 3.935362 3.448428 3.428045 2.175080 7.635883 2.174011 1.095794 4.947796 6.860909 6.074369 5.083855 4.815822 5.889989 5.902760 2.508350 8.004160 7.986139 8.280861 2.496765 0.000000 2.132409 6.111666 6.876787 6.526981 4.740338 4.092837 5.125777 2.776773 5.167985 7.008189 2.862928 4.214357 1.107530 7.911567 7.017371 6.867260 7.282506 4.941173 4.327908 6.199520 6.744635 7.280303 7.987908 2.366132 4.740626 0.000000 2.132763 6.214908 6.767575 6.541869 4.756691 4.108807 5.137112 2.784039 5.172455 7.064473 2.862914 4.214940 1.107474 7.860252 6.614799 7.147791 7.136729 4.579082 4.646178 6.200871 6.976152 7.072392 8.107538 2.356153 4.735725 1.808687 0.000000 2.048350 6.026916 6.932396 6.971367 4.581427 4.434223 5.723183 3.335419 6.099326 6.602878 3.951292 5.359216 1.100150 7.951689 6.906088 7.449700 7.765249 4.433424 4.085625 7.187943 6.245479 6.658412 7.670271 3.661402 6.044864 1.805289 1.804834 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H15NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.782328"
                                 y3="-1.676186"
                                 z3="0.050439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.2855"
                                 y3="-0.668868"
                                 z3="-0.305887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.647109"
                                 y3="0.563282"
                                 z3="0.428163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.774424"
                                 y3="1.728397"
                                 z3="-0.072386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.911623"
                                 y3="-1.118458"
                                 z3="0.007546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.100399"
                                 y3="0.015302"
                                 z3="-0.020306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.294022"
                                 y3="1.37382"
                                 z3="-0.049305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.489725"
                                 y3="-0.297253"
                                 z3="0.005573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.691908"
                                 y3="2.395933"
                                 z3="-0.061475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.261923"
                                 y3="-1.758201"
                                 z3="-0.139751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.473636"
                                 y3="0.716693"
                                 z3="-0.014567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.060666"
                                 y3="2.069492"
                                 z3="-0.048755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.192019"
                                 y3="-2.069137"
                                 z3="0.053693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.714484"
                                 y3="0.7816"
                                 z3="0.23982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.520857"
                                 y3="0.440538"
                                 z3="1.536227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.076612"
                                 y3="1.968589"
                                 z3="-1.110466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.956597"
                                 y3="2.632581"
                                 z3="0.540291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.859854"
                                 y3="-1.611537"
                                 z3="1.016255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.613351"
                                 y3="-1.895336"
                                 z3="-0.720832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.376607"
                                 y3="3.445893"
                                 z3="-0.078816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.976208"
                                 y3="-2.613826"
                                 z3="-0.778545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.339478"
                                 y3="-2.130706"
                                 z3="0.914533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.262853"
                                 y3="-1.414884"
                                 z3="-0.456843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.540127"
                                 y3="0.474269"
                                 z3="-0.000856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.816229"
                                 y3="2.863081"
                                 z3="-0.059002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.708793"
                                 y3="-1.722878"
                                 z3="-0.862643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.718224"
                                 y3="-1.676152"
                                 z3="0.945416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.184668"
                                 y3="-3.168883"
                                 z3="0.082572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO/c1-12-7-6-9-4-3-5-11(13-2)10(9)8-12/h3-5H,6-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,12,9,11,4,3,5,7,6,8,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3/rA:28ONCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4s6;s1s6;s7;s2;s8;s9s11;s1;s3;s3;s4;s4;s5;s5;s9;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1888924 0.6291351 0.4202110</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= 5886 NPrTT= 29721 LenC2= 5572 LenP2D= 19093.</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= 160 RedAO= T EigKep= 5.32D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28.</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">-557.172763739995</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.238541255876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065777515881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.356055692639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117514436763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.360578369870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004522677231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.373482580350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012904210480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.374060410506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000577830156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.374072612348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012201842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.374077576439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004964091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.374045685695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000031890744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.374045621908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000063787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.374045862668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000240760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.374045908448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.374045919007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.374045919194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.374045919203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.374045919218</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">-557.374045919</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.545304457592e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.885161608907e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.793028579368e+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=85137794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97594 IEndB=       97594 NGot=   939524096 MDV=   856472863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856472863 LenY=   856446822</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=  12880 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523652 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=85048439.</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= 12880 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 6.18D-15 1.15D-09 XBig12= 2.53D+02 9.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 6.18D-15 1.15D-09 XBig12= 7.98D+01 1.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 6.18D-15 1.15D-09 XBig12= 3.04D-01 5.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 6.18D-15 1.15D-09 XBig12= 1.07D-04 7.26D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 6.18D-15 1.15D-09 XBig12= 6.24D-09 7.58D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.18D-15 1.15D-09 XBig12= 3.86D-13 8.51D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.18D-15 1.15D-09 XBig12= 5.20D-16 2.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 385 with 87 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 126.22 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">156.980 2.308 146.304 0.440 -0.864 75.388</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">256.805 7.931 273.336 -1.167 -2.800 124.264</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">PT1261.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 12:54:14 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-18.78780 -13.98063 -9.95452 -9.94848 -9.91230 -9.91184 -9.90431 -9.90418 -9.90182 -9.89831 -9.89694 -9.89019 -9.88871 -0.96223 -0.83617 -0.76871 -0.70251 -0.69182 -0.65686 -0.63339 -0.61264 -0.57267 -0.54768 -0.52338 -0.48543 -0.46539 -0.43420 -0.42629 -0.41319 -0.40737 -0.40136 -0.39206 -0.37208 -0.36833 -0.36126 -0.34973 -0.33791 -0.33232 -0.32293 -0.31350 -0.30741 -0.29223 -0.28080 -0.26819 -0.26459 -0.20521 -0.18485 -0.15327</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="112">-0.02407 -0.01783 0.04447 0.08274 0.09242 0.10052 0.10554 0.10704 0.12002 0.13008 0.14242 0.15002 0.15613 0.15958 0.16572 0.16974 0.17047 0.17299 0.18087 0.18357 0.19850 0.20405 0.20690 0.22626 0.23211 0.23634 0.23990 0.24176 0.25592 0.26376 0.28370 0.28943 0.29651 0.30556 0.32281 0.32625 0.33629 0.33691 0.35246 0.35685 0.36929 0.37917 0.38878 0.39043 0.39636 0.40240 0.41455 0.41887 0.42527 0.43696 0.45016 0.46098 0.47239 0.48573 0.51251 0.53238 0.55291 0.56882 0.57509 0.59515 0.63057 0.67864 0.68279 0.71237 0.73101 0.73671 0.78206 0.80290 0.80561 0.83395 0.85638 0.87123 0.90167 0.93969 0.94768 0.96130 0.98233 1.01089 1.02109 1.04101 1.04712 1.05557 1.07466 1.09335 1.11262 1.12786 1.14717 1.15159 1.18692 1.20335 1.23276 1.24792 1.26620 1.33494 1.38389 1.45153 1.46860 1.57615 1.79170 22.32625 22.51658 22.54331 22.56607 22.59661 22.61414 22.65032 22.67565 22.71132 22.74177 22.81681 31.54776 41.56369</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.280881 -0.079468 -0.395784 -0.521864 -0.453075 0.103485 0.335137 0.199413 -0.426208 -0.623604 -0.389296 -0.237149 -0.533364 0.213414 0.188939 0.234744 0.207155 0.197131 0.252476 0.232208 0.224550 0.185658 0.226296 0.237817 0.220876 0.220436 0.219683 0.241277</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.280881 -0.079468 0.006568 -0.079965 -0.003468 0.103485 0.335137 0.199413 -0.194000 0.012900 -0.151479 -0.016273 0.148032</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.20884864e-01 -1.94571378e-01 3.01036428e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
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