<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258564</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="-1.8519"
                        y3="-2.06954"
                        z3="-0.01409"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.37077"
                        y3="0.16193"
                        z3="0.00473"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.07977"
                        y3="-2.02209"
                        z3="0.15061"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.46151"
                        y3="2.42371"
                        z3="-0.0134"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.78277"
                        y3="1.60886"
                        z3="-0.00311"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.62164"
                        y3="1.38401"
                        z3="0.00123"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0573"
                        y3="0.07414"
                        z3="0.01556"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.84076"
                        y3="-1.06737"
                        z3="0.03267"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.99642"
                        y3="1.53738"
                        z3="0.00386"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.26749"
                        y3="-0.9258"
                        z3="-0.00372"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.24804"
                        y3="-0.88779"
                        z3="0.04299"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.8188"
                        y3="0.40131"
                        z3="0.01826"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.72912"
                        y3="-0.57852"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.39246"
                        y3="3.08935"
                        z3="0.86577"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.39148"
                        y3="3.0663"
                        z3="-0.9093"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.38899"
                        y3="1.83193"
                        z3="0.89719"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.39684"
                        y3="1.82094"
                        z3="-0.90046"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.38584"
                        y3="-2.05869"
                        z3="0.05327"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.44521"
                        y3="2.52917"
                        z3="-0.00667"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.89643"
                        y3="0.52282"
                        z3="0.02865"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.02233"
                        y3="-0.01068"
                        z3="0.89205"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.32855"
                        y3="-1.50506"
                        z3="-0.00365"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.02531"
                        y3="-0.00219"
                        z3="-0.88632"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.03512"
                        y3="-1.92439"
                        z3="-0.15493"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.67497"
                        y3="-2.91293"
                        z3="-0.09658"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <formula concise="C10H12N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11979999999994</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/C10H12N2O/c1-7(13)12-5-4-8-2-3-9(11)6-10(8)12/h2-3,6H,4-5,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,12,4,5,8,10,6,11,7,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s7;s6;s1s2;s3s8;s9s11;s10;s4;s4;s5;s5;s8;s9;s12;s13;s13;s13;s3;s3;/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-11921.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=000258564.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000258564</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 10 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 5 7 10 11 24 25 5 6 14 15 16 17 7 9 8 11 18 12 19 13 12 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2169 1.5045 1.4308 1.4097 1.4107 1.0078 1.0092 1.5524 1.5015 1.1049 1.1047 1.1081 1.1078 1.4263 1.3833 1.3846 1.4187 1.0909 1.4026 1.0886 1.5023 1.41 1.0845 1.0977 1.1035 1.0975</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">5 5 7 11 11 24 5 5 5 6 6 14 2 2 2 4 4 16 4 4 7 2 2 6 7 7 11 6 6 12 1 1 2 3 3 8 9 9 11 10 10 10 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 2 2 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 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">7 10 10 24 25 25 6 14 15 14 15 15 4 16 17 16 17 17 7 9 9 6 8 8 11 18 18 12 19 19 2 13 13 8 12 12 11 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">109.413 124.6007 125.9857 117.248 117.0382 113.0513 104.5044 111.3551 111.3858 111.3669 111.4044 106.9121 105.7707 109.8284 109.885 111.4303 111.4641 108.4415 110.5233 129.8055 119.6712 109.7845 127.983 122.2322 117.1937 120.8929 121.9064 119.5339 120.7102 119.7559 120.5302 123.335 116.1348 118.9215 119.855 121.1393 120.223 119.4703 120.2972 112.4073 109.5348 112.4713 106.9502 108.2114 106.9773</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">7 7 7 10 10 10 5 5 10 10 5 5 7 7 24 24 25 25 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 4 4 9 9 4 4 7 7 2 2 6 6 7 7 18 18 6 6 19 19 1 1 1 2 2 2 3 3 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">5 5 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">4 16 17 4 16 17 6 8 6 8 1 13 1 13 8 12 8 12 2 16 17 2 16 17 2 16 17 7 9 7 9 7 9 2 8 2 8 12 19 12 19 11 18 11 18 3 12 3 12 11 20 11 20 21 22 23 21 22 23 9 20 9 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">0.6651 -119.6944 121.0954 -179.0662 60.5743 -58.636 -0.6043 179.6045 179.1224 -0.6688 179.0362 -0.9053 -0.6506 179.4078 159.5227 -23.7766 20.2955 -163.0038 -0.4719 118.836 -119.8664 -120.8182 -1.5103 119.7873 119.9355 -120.7566 0.5411 0.1309 -179.7868 120.4694 -59.4484 -120.2642 59.8181 0.2876 -179.907 -179.7851 0.0203 -179.9786 -0.073 0.1101 -179.9844 -179.8927 -0.8354 0.3396 179.3969 175.8121 -0.8446 -3.2349 -179.8917 -0.6119 -179.4933 179.4816 0.6003 119.0304 0.286 -118.5327 -61.0299 -179.7743 61.407 -175.627 3.245 0.9989 179.8709</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">144</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4954 LenP2D= 17227.</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= 154 RedAO= T EigKep= 4.39D-04 NBF= 154</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 144</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="69">0.00379 0.00562 0.00737 0.00905 0.01330 0.01432 0.01550 0.01556 0.01782 0.01807 0.01955 0.02006 0.02081 0.02164 0.02193 0.03797 0.03952 0.04008 0.05566 0.05960 0.07141 0.07566 0.08160 0.08196 0.08427 0.10700 0.15102 0.15990 0.16000 0.16002 0.16005 0.16049 0.16212 0.16350 0.21845 0.22453 0.23010 0.23632 0.24851 0.24919 0.25058 0.25443 0.27032 0.30769 0.32021 0.32179 0.32813 0.32845 0.33146 0.33159 0.33312 0.33965 0.34009 0.34253 0.35025 0.35504 0.35604 0.37932 0.40521 0.40978 0.42860 0.44085 0.44506 0.46210 0.46451 0.46967 0.47694 0.51518 0.83395</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.85889959D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00124094 0.00000194 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00017895 0.00017894 0.00017894</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="134">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="134">2.40576 2.83435 2.70515 2.63166 2.64093 1.91783 1.91866 2.95123 2.87354 2.08944 2.08970 2.08852 2.08803 2.68134 2.65298 2.65827 2.69597 2.06298 2.67060 2.07159 2.88605 2.69634 2.07197 2.08982 2.07784 2.08993 1.92128 2.15831 2.20358 2.11128 2.10418 2.06771 1.81219 1.93746 1.93734 1.95570 1.95391 1.86872 1.84441 1.91817 1.91925 1.94860 1.94999 1.88357 1.93189 2.27287 2.07842 1.91488 2.23190 2.13641 2.05994 2.09473 2.12852 2.09571 2.10023 2.08725 2.13535 2.11955 2.02828 2.08618 2.10191 2.09509 2.10080 2.09520 2.08718 1.95247 1.87902 1.95133 1.90128 1.87824 1.90061 0.01345 -2.09147 2.12060 -3.13280 1.04547 -1.02564 -0.00693 3.13505 3.13946 -0.00174 -3.13890 0.00507 -0.00273 3.14124 -3.14109 0.00060 -0.00554 3.13614 -0.01425 2.07070 -2.10126 -2.11879 -0.03384 2.07739 2.08811 -2.11012 0.00110 0.01086 -3.13362 2.10304 -1.04144 -2.08027 1.05844 -0.00290 3.13833 3.14121 -0.00074 -3.13857 0.00266 -0.00007 3.14116 -3.14094 0.00065 0.00109 -3.14052 3.14105 -0.00064 -0.00053 3.14097 0.00049 -3.14110 -3.14074 0.00085 2.09849 0.01016 -2.07666 -1.04546 -3.13378 1.06258 3.14136 -0.00023 -0.00013 3.14146</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="134">-0.00079 -0.00001 -0.00020 0.00059 0.00009 0.00019 0.00014 -0.00007 0.00020 0.00003 0.00005 -0.00001 -0.00002 0.00007 0.00012 0.00027 0.00013 -0.00001 0.00035 0.00008 0.00012 -0.00009 0.00010 0.00009 0.00002 0.00008 0.00017 0.00009 -0.00027 -0.00003 -0.00002 0.00006 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00007 0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00004 0.00004 0.00000 -0.00007 0.00014 -0.00007 0.00005 0.00011 -0.00016 0.00005 0.00000 -0.00005 0.00005 0.00044 -0.00049 -0.00011 0.00006 0.00005 -0.00007 0.00001 0.00006 0.00000 0.00009 -0.00005 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00004 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00005 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="134">-0.00171 0.00007 -0.00004 0.00195 0.00134 0.00081 0.00078 -0.00009 -0.00016 0.00007 0.00008 -0.00007 -0.00008 0.00053 -0.00003 -0.00006 0.00022 0.00000 0.00047 0.00015 -0.00015 -0.00041 0.00011 0.00005 0.00034 0.00004 0.00003 0.00055 -0.00058 -0.00111 -0.00084 -0.00161 0.00027 0.00016 0.00014 -0.00004 -0.00009 -0.00042 -0.00008 -0.00026 -0.00028 0.00027 0.00032 0.00001 -0.00025 0.00013 0.00012 0.00002 0.00026 -0.00028 0.00006 0.00054 -0.00061 0.00003 0.00017 -0.00020 -0.00021 0.00145 -0.00119 -0.00039 0.00010 0.00028 -0.00020 -0.00010 0.00030 0.00028 0.00103 0.00029 -0.00083 -0.00001 -0.00084 0.00012 -0.00002 0.00030 0.00007 -0.00007 0.00025 -0.00004 -0.00017 0.00002 -0.00011 0.00062 -0.00052 0.00055 -0.00058 -0.00341 -0.00362 0.00390 0.00368 -0.00015 -0.00036 0.00006 -0.00034 -0.00055 -0.00013 -0.00002 -0.00023 0.00019 0.00013 -0.00005 0.00047 0.00029 -0.00016 -0.00034 -0.00006 0.00006 0.00010 0.00021 0.00004 0.00000 -0.00015 -0.00019 -0.00011 0.00031 -0.00025 0.00017 0.00001 0.00023 -0.00042 -0.00020 0.00014 -0.00042 0.00018 -0.00038 -0.00066 -0.00047 -0.00026 0.00046 0.00065 0.00086 0.00004 0.00060 -0.00018 0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="134">-0.00020 -0.00011 -0.00057 0.00025 -0.00065 -0.00020 -0.00029 -0.00036 0.00072 0.00005 0.00010 0.00006 0.00003 -0.00013 0.00012 0.00050 0.00009 -0.00006 0.00043 0.00009 0.00029 -0.00011 0.00015 0.00019 -0.00016 0.00020 0.00067 0.00010 -0.00077 -0.00023 -0.00034 0.00056 -0.00004 -0.00033 -0.00031 0.00048 0.00031 -0.00011 -0.00031 0.00057 0.00066 -0.00035 -0.00030 -0.00023 0.00001 -0.00002 0.00000 -0.00036 0.00054 -0.00018 0.00011 0.00057 -0.00068 0.00023 -0.00003 -0.00020 0.00031 0.00117 -0.00147 -0.00027 0.00015 0.00012 -0.00028 0.00001 0.00027 -0.00041 0.00011 -0.00052 0.00043 0.00006 0.00038 0.00114 0.00143 0.00096 0.00077 0.00106 0.00059 -0.00066 -0.00067 -0.00028 -0.00029 0.00032 0.00030 -0.00011 -0.00013 0.00261 0.00256 -0.00019 -0.00023 -0.00114 -0.00083 -0.00158 -0.00151 -0.00120 -0.00195 -0.00095 -0.00065 -0.00140 0.00081 0.00082 0.00063 0.00064 0.00104 0.00105 -0.00012 -0.00012 -0.00013 -0.00013 0.00016 0.00045 0.00017 0.00046 -0.00006 -0.00034 -0.00007 -0.00035 0.00017 0.00022 0.00045 0.00050 -0.00003 0.00027 -0.00031 -0.00001 0.00090 0.00054 0.00032 0.00092 0.00056 0.00034 -0.00013 -0.00042 -0.00017 -0.00047</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="134">-0.00192 -0.00004 -0.00062 0.00220 0.00068 0.00061 0.00049 -0.00045 0.00056 0.00013 0.00018 -0.00001 -0.00005 0.00041 0.00009 0.00045 0.00031 -0.00006 0.00090 0.00023 0.00014 -0.00052 0.00026 0.00024 0.00018 0.00025 0.00070 0.00065 -0.00135 -0.00014 0.00002 0.00014 0.00023 -0.00017 -0.00016 0.00043 0.00022 -0.00053 -0.00039 0.00031 0.00038 -0.00008 0.00002 -0.00022 -0.00024 0.00012 0.00012 -0.00034 0.00080 -0.00046 0.00017 0.00112 -0.00129 0.00025 0.00014 -0.00040 0.00008 0.00261 -0.00268 -0.00065 0.00025 0.00040 -0.00048 -0.00009 0.00057 -0.00012 0.00114 -0.00024 -0.00040 0.00005 -0.00047 0.00126 0.00142 0.00127 0.00083 0.00098 0.00083 -0.00071 -0.00084 -0.00027 -0.00040 0.00094 -0.00022 0.00044 -0.00072 -0.00080 -0.00106 0.00371 0.00345 -0.00128 -0.00119 -0.00152 -0.00185 -0.00176 -0.00208 -0.00097 -0.00088 -0.00120 0.00093 0.00077 0.00109 0.00093 0.00088 0.00071 -0.00018 -0.00006 -0.00004 0.00009 0.00021 0.00045 0.00003 0.00027 -0.00018 -0.00003 -0.00032 -0.00017 0.00018 0.00045 0.00003 0.00030 0.00011 -0.00015 -0.00014 -0.00040 0.00024 0.00007 0.00005 0.00138 0.00121 0.00120 -0.00008 0.00018 -0.00035 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="134">2.40385 2.83431 2.70453 2.63386 2.64162 1.91844 1.91915 2.95078 2.87410 2.08957 2.08988 2.08851 2.08797 2.68175 2.65306 2.65872 2.69629 2.06292 2.67150 2.07182 2.88619 2.69582 2.07223 2.09006 2.07803 2.09018 1.92198 2.15896 2.20223 2.11114 2.10419 2.06785 1.81242 1.93729 1.93717 1.95613 1.95413 1.86820 1.84403 1.91848 1.91963 1.94853 1.95001 1.88335 1.93166 2.27299 2.07854 1.91454 2.23270 2.13595 2.06010 2.09585 2.12723 2.09597 2.10037 2.08685 2.13543 2.12216 2.02560 2.08553 2.10216 2.09550 2.10032 2.09512 2.08775 1.95235 1.88016 1.95109 1.90088 1.87830 1.90015 0.01471 -2.09006 2.12187 -3.13197 1.04645 -1.02481 -0.00764 3.13421 3.13920 -0.00214 -3.13797 0.00485 -0.00229 3.14053 3.14130 -0.00046 -0.00183 3.13959 -0.01553 2.06951 -2.10277 -2.12063 -0.03559 2.07531 2.08714 -2.11100 -0.00010 0.01179 -3.13286 2.10414 -1.04051 -2.07939 1.05915 -0.00309 3.13827 3.14118 -0.00066 -3.13836 0.00311 -0.00004 3.14143 -3.14111 0.00062 0.00076 -3.14069 3.14124 -0.00019 -0.00050 3.14126 0.00060 -3.14125 -3.14088 0.00046 2.09873 0.01023 -2.07661 -1.04408 -3.13257 1.06377 3.14128 -0.00006 -0.00048 3.14137</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">0.000792 0.000125 0.004626 0.001241</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.833692e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 10 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 5 7 10 11 24 25 5 6 14 15 16 17 7 9 8 11 18 12 19 13 12 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2731 1.4999 1.4315 1.3926 1.3975 1.0149 1.0153 1.5617 1.5206 1.1057 1.1058 1.1052 1.1049 1.4189 1.4039 1.4067 1.4266 1.0917 1.4132 1.0962 1.5272 1.4268 1.0964 1.1059 1.0995 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0008|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0006|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">5 5 7 11 11 24 5 5 5 6 6 14 2 2 2 4 4 16 4 4 7 2 2 6 7 7 11 6 6 12 1 1 2 3 3 8 9 9 11 10 10 10 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 2 2 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 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">7 10 10 24 25 25 6 14 15 14 15 15 4 16 17 16 17 17 7 9 9 6 8 8 11 18 18 12 19 19 2 13 13 8 12 12 11 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">110.0812 123.6622 126.256 120.9676 120.5605 118.471 103.831 111.0081 111.0013 112.0534 111.9509 107.0699 105.6771 109.9032 109.9649 111.6466 111.726 107.9207 110.6894 130.2258 119.0846 109.7143 127.8783 122.4074 118.0256 120.0194 121.955 120.0754 120.3342 119.5904 122.3464 121.4415 116.212 119.5293 120.4306 120.0401 120.3669 120.0464 119.5867 111.8685 107.66 111.8027 108.9351 107.6154 108.897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">7 7 7 10 10 10 5 5 10 10 5 5 7 7 24 24 25 25 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 4 4 9 9 4 4 7 7 2 2 6 6 7 7 18 18 6 6 19 19 1 1 1 2 2 2 3 3 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">5 5 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">4 16 17 4 16 17 6 8 6 8 1 13 1 13 8 12 8 12 2 16 17 2 16 17 2 16 17 7 9 7 9 7 9 2 8 2 8 12 19 12 19 11 18 11 18 3 12 3 12 11 20 11 20 21 22 23 21 22 23 9 20 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">0.7705 -119.8326 121.5016 -179.4961 59.9009 -58.7649 -0.3971 179.6251 179.878 -0.0998 -179.8458 0.2904 -0.1563 179.98 180.0288 0.0342 -0.3176 179.6878 -0.8163 118.6426 -120.3931 -121.3976 -1.9387 119.0256 119.64 -120.9011 0.0632 0.6221 -179.5433 120.4956 -59.6698 -119.1905 60.6441 -0.1664 179.8129 179.9781 -0.0426 -179.8268 0.1526 -0.0038 179.9755 -179.9625 0.037 0.0622 -179.9383 179.969 -0.0364 -0.0305 179.9641 0.0281 -179.9716 -179.9514 0.0489 120.2345 0.5824 -118.9838 -59.9004 -179.5525 60.8813 179.9869 -0.0133 -0.0076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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="-1.851895"
                                 y3="-2.069539"
                                 z3="-0.01409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.370767"
                                 y3="0.161927"
                                 z3="0.004732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.079772"
                                 y3="-2.022089"
                                 z3="0.150609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.461508"
                                 y3="2.423712"
                                 z3="-0.013398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.782769"
                                 y3="1.60886"
                                 z3="-0.003107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.62164"
                                 y3="1.384005"
                                 z3="0.00123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.057299"
                                 y3="0.074143"
                                 z3="0.015564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.840764"
                                 y3="-1.067372"
                                 z3="0.032665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.996416"
                                 y3="1.537382"
                                 z3="0.003856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.267487"
                                 y3="-0.925804"
                                 z3="-0.003722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.248044"
                                 y3="-0.887786"
                                 z3="0.042987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.818802"
                                 y3="0.401312"
                                 z3="0.018258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.729118"
                                 y3="-0.578515"
                                 z3="-0.000497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.392461"
                                 y3="3.08935"
                                 z3="0.865766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.391481"
                                 y3="3.066297"
                                 z3="-0.909304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.388987"
                                 y3="1.831925"
                                 z3="0.897188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.396836"
                                 y3="1.820943"
                                 z3="-0.900462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.385842"
                                 y3="-2.058692"
                                 z3="0.053267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.445206"
                                 y3="2.529165"
                                 z3="-0.006671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.896425"
                                 y3="0.522821"
                                 z3="0.028654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.022326"
                                 y3="-0.010684"
                                 z3="0.892047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.328552"
                                 y3="-1.505059"
                                 z3="-0.00365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.025312"
                                 y3="-0.002185"
                                 z3="-0.886316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.03512"
                                 y3="-1.924386"
                                 z3="-0.15493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.674968"
                                 y3="-2.912932"
                                 z3="-0.096577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O/c1-7(13)12-5-4-8-2-3-9(11)6-10(8)12/h2-3,6H,4-5,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,12,4,5,8,10,6,11,7,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s7;s6;s1s2;s3s8;s9s11;s10;s4;s4;s5;s5;s8;s9;s12;s13;s13;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.282823 0.000000 4.934645 4.959688 0.000000 4.703454 2.437776 5.686186 0.000000 3.679065 1.504467 6.070562 1.552360 0.000000 4.248009 2.337343 4.203118 1.501471 2.414904 0.000000 2.870762 1.430803 3.680729 2.406340 2.396154 1.426333 0.000000 2.873489 2.530381 2.436914 3.726352 3.747856 2.461352 1.384618 0.000000 5.274438 3.637279 3.723578 2.612904 3.779867 1.383308 2.429276 2.849755 0.000000 1.216945 1.409729 5.460663 3.805379 2.580596 3.698959 2.530790 3.111686 4.924247 0.000000 4.267235 3.768176 1.410673 4.279120 4.741605 2.794274 2.392786 1.418730 2.438501 4.515933 0.000000 5.284086 4.196424 2.441003 3.853769 4.757424 2.406968 2.780817 2.463712 1.402562 5.256620 1.410018 0.000000 2.397353 2.471862 6.961876 4.437433 2.927950 4.772901 3.842288 4.596075 6.103997 1.502327 5.985316 6.620851 0.000000 5.433068 3.204414 6.220503 1.104885 2.209015 2.164261 3.164901 4.415115 2.976277 4.515882 4.844259 4.272707 5.033580 0.000000 5.413966 3.198410 6.250175 1.104747 2.209298 2.164623 3.163822 4.415082 2.978841 4.502927 4.848579 4.274159 5.024978 1.775220 0.000000 4.042316 2.149917 6.731874 2.212364 1.108057 3.172893 3.138690 4.425451 4.485149 2.903699 5.443211 5.471767 2.900347 2.359708 2.962620 0.000000 4.027216 2.150472 6.772509 2.212625 1.107837 3.180434 3.148522 4.437921 4.494314 2.892316 5.459141 5.482908 2.888306 2.957353 2.360600 1.797701 0.000000 2.238777 2.831816 2.695937 4.562279 4.261102 3.451155 2.158320 1.090914 3.940576 2.885626 2.199755 3.460078 4.373409 5.269558 5.272218 4.852708 4.868723 0.000000 6.293903 4.490612 4.597970 2.908634 4.326979 2.153334 3.424869 3.938383 1.088649 5.843483 3.422995 2.160545 6.912307 3.021143 3.024905 4.967145 4.974516 5.029215 0.000000 6.305977 5.279595 2.675512 4.754654 5.782191 3.386238 3.865278 3.444676 2.154062 6.331933 2.169603 1.084502 7.704719 5.067778 5.072985 6.478774 6.492574 4.357638 2.476429 0.000000 3.125818 2.801408 7.418576 4.407441 2.905140 4.930024 4.173579 5.050225 6.277790 2.172397 6.388094 6.909000 1.097742 4.773554 5.088783 2.462322 3.034825 4.932528 7.006247 7.983526 0.000000 2.540192 3.395203 7.427946 5.512655 4.022127 5.731589 4.661538 5.187940 7.018670 2.140917 6.605665 7.397256 1.103546 6.112061 6.100658 3.963443 3.949441 4.747132 7.884083 8.471339 1.768956 0.000000 3.123855 2.804908 7.459051 4.398598 2.899056 4.929850 4.181737 5.065357 6.278844 2.173015 6.403350 6.915415 1.097526 5.081829 4.756137 3.036841 2.444572 4.956845 7.003507 7.991666 1.778386 1.769091 0.000000 5.890488 5.796707 1.007765 6.256649 6.808429 4.756226 4.454913 3.312639 4.020617 6.383015 2.075416 2.630265 7.881536 6.766302 6.713478 7.515715 7.480198 3.657679 4.731165 2.457999 8.347506 8.375544 8.318675 0.000000 4.605497 5.082617 1.009242 6.190652 6.350335 4.763338 3.973334 2.605206 4.502867 5.327773 2.074357 3.319351 6.816968 6.809010 6.768664 7.010341 6.984196 2.447913 5.447687 3.648567 7.365743 7.144231 7.347781 1.682451 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3503436 0.6208737 0.4289448</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="154">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="154">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="154">1.13241 0.85929 0.96746 0.84277 1.30389 1.09479 1.02281 0.40333 0.23214 0.37805 1.15923 0.83098 0.82280 0.72902 0.95766 0.94962 1.16593 0.11772 0.07784 0.43423 1.15915 0.83123 0.82365 0.77837 0.96842 0.95600 1.20660 0.17740 0.18823 0.56653 1.17422 0.81418 0.72155 0.65610 0.84591 0.91056 0.93678 0.08485 0.15766 0.24791 1.17435 0.81422 0.73406 0.63398 0.91812 0.75058 0.95361 0.10565 0.05155 0.22919 1.17427 0.81397 0.74863 0.37205 0.92463 0.87546 0.83175 -0.06249 -0.11889 0.22269 1.17438 0.81386 0.76585 0.32404 0.80802 0.96505 0.80980 -0.06756 -0.08840 0.20604 1.17423 0.81406 0.74093 0.54904 0.90078 0.94617 0.82296 0.07416 0.23216 0.25529 1.17434 0.81406 0.75003 0.53140 0.92851 0.93828 0.77173 0.03347 0.18354 0.24521 1.17448 0.81415 0.79332 0.21561 0.91128 0.85112 0.75178 0.05928 0.08415 0.15751 1.17443 0.81403 0.76828 0.33114 0.90864 0.87285 0.77949 -0.16761 -0.14787 0.19005 1.17427 0.81416 0.74239 0.52448 0.92822 0.89995 0.82708 0.18482 0.07453 0.27589 1.17416 0.81426 0.72634 0.71851 0.87905 0.94909 0.92734 0.16541 0.23522 0.20288 0.51278 0.25217 0.51293 0.25243 0.51507 0.25639 0.51521 0.25707 0.50562 0.19072 0.52023 0.24318 0.52038 0.25501 0.50865 0.25675 0.50451 0.23181 0.50881 0.25726 0.50605 0.20940 0.50414 0.20332</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1973 2.7351 -0.9352</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8973</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.2292 -72.9968 -79.9473</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.5098 -3.5326 2.3201</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.8286 -1.9390 -8.8895 -10.5098 -3.5326 2.3201</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">21.7839 3.9630 -4.3120 31.7544 -9.3275 -13.3474 -11.5528 2.1867 -6.7605 8.5596</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1902.6678 -990.2372 -103.6910 -33.7314 -54.0025 -56.2333 19.5160 -12.9201 7.3828 -504.8889 -410.0948 -195.9298 30.5828 -23.4458 8.5866</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="-1.863407"
                                 y3="-2.116972"
                                 z3="-0.006785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.372762"
                                 y3="0.166986"
                                 z3="0.000125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.095834"
                                 y3="-2.038773"
                                 z3="0.00104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.488929"
                                 y3="2.441477"
                                 z3="-0.004999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.806279"
                                 y3="1.602811"
                                 z3="0.00941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.610699"
                                 y3="1.391213"
                                 z3="-0.000636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.056396"
                                 y3="0.085057"
                                 z3="-0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.855126"
                                 y3="-1.072881"
                                 z3="-0.000171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.006672"
                                 y3="1.540136"
                                 z3="-0.000433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.259269"
                                 y3="-0.907018"
                                 z3="-0.001726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.272398"
                                 y3="-0.909605"
                                 z3="0.000473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.840627"
                                 y3="0.399209"
                                 z3="0.000418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.745386"
                                 y3="-0.555031"
                                 z3="-0.00059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.432181"
                                 y3="3.105629"
                                 z3="0.877169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.440097"
                                 y3="3.087374"
                                 z3="-0.901258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.410145"
                                 y3="1.807678"
                                 z3="0.912094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.434602"
                                 y3="1.812925"
                                 z3="-0.874869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.387155"
                                 y3="-2.059171"
                                 z3="-0.000729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.456829"
                                 y3="2.539685"
                                 z3="-0.001275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.930821"
                                 y3="0.51607"
                                 z3="0.001046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.027325"
                                 y3="0.038997"
                                 z3="0.888581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.311438"
                                 y3="-1.497658"
                                 z3="0.005904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.030192"
                                 y3="0.02763"
                                 z3="-0.896414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.106637"
                                 y3="-1.947965"
                                 z3="0.00194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.693616"
                                 y3="-2.971003"
                                 z3="0.005844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O/c1-7(13)12-5-4-8-2-3-9(11)6-10(8)12/h2-3,6H,4-5,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,12,4,5,8,10,6,11,7,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s7;s6;s1s2;s3s8;s9s11;s10;s4;s4;s5;s5;s8;s9;s12;s13;s13;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.336075 0.000000 4.959865 4.983345 0.000000 4.761162 2.440184 5.737875 0.000000 3.720257 1.499872 6.106711 1.561724 0.000000 4.292855 2.330847 4.235647 1.520610 2.426243 0.000000 2.921408 1.431505 3.707943 2.418702 2.402754 1.418906 0.000000 2.912146 2.549658 2.440025 3.762608 3.773923 2.476187 1.406695 0.000000 5.324660 3.647756 3.740971 2.653387 3.813479 1.403895 2.433276 2.855507 0.000000 1.273076 1.392617 5.473391 3.787682 2.550405 3.676762 2.519231 3.118809 4.918010 0.000000 4.308443 3.800821 1.397522 4.342201 4.790399 2.838134 2.428995 1.426646 2.464111 4.531669 0.000000 5.334713 4.219784 2.451303 3.905999 4.800258 2.440625 2.801898 2.471692 1.413222 5.264520 1.426841 0.000000 2.445719 2.480050 7.000270 4.425335 2.901123 4.771094 3.855290 4.629565 6.121756 1.527232 6.028221 6.654783 0.000000 5.486834 3.207729 6.299156 1.105685 2.213507 2.190288 3.183094 4.459465 3.028028 4.495780 4.919903 4.336435 5.014800 0.000000 5.469105 3.195469 6.292402 1.105824 2.213526 2.189122 3.173731 4.449413 3.031849 4.480369 4.913917 4.336173 5.000324 1.778538 0.000000 4.067695 2.144697 6.777981 2.221224 1.105199 3.183083 3.143768 4.448803 4.518026 2.868346 5.490072 5.512309 2.863259 2.366060 2.967652 0.000000 4.064963 2.145281 6.796213 2.222025 1.104937 3.196244 3.155295 4.462654 4.534751 2.862028 5.507652 5.531072 2.844245 2.958109 2.367058 1.787138 0.000000 2.251313 2.837796 2.708757 4.585126 4.268650 3.457618 2.169589 1.091680 3.946878 2.886351 2.208086 3.473205 4.397764 5.302563 5.289822 4.859080 4.870273 0.000000 6.352081 4.505050 4.622836 2.947397 4.364853 2.174209 3.433260 3.951719 1.096239 5.841348 3.454217 2.174613 6.931431 3.072187 3.082550 5.005748 5.021697 5.043117 0.000000 6.364437 5.315060 2.687829 4.820936 5.839126 3.433524 3.898325 3.461888 2.179693 6.351567 2.186988 1.096440 7.750575 5.148708 5.150794 6.534992 6.554972 4.380575 2.503532 0.000000 3.183146 2.802220 7.472901 4.369284 2.855083 4.912276 4.179543 5.085713 6.281153 2.193994 6.432347 6.934504 1.105886 4.725402 5.036301 2.396676 2.965357 4.967979 7.006392 8.021683 0.000000 2.525186 3.377408 7.427012 5.488942 3.986068 5.707280 4.645751 5.184000 7.010474 2.135488 6.610048 7.399335 1.099547 6.082597 6.068998 3.919355 3.906179 4.732031 7.880966 8.484690 1.794756 0.000000 3.175802 2.808048 7.473667 4.377422 2.871846 4.919313 4.184131 5.087309 6.287621 2.193217 6.434707 6.939058 1.105943 5.056220 4.717079 3.010619 2.394504 4.966885 7.013782 8.026315 1.785034 1.794375 0.000000 5.972442 5.873401 1.014873 6.355036 6.897147 4.834428 4.531846 3.367209 4.071450 6.450453 2.107754 2.666835 7.974618 6.848774 6.844208 7.576390 7.596110 3.721144 4.781305 2.470300 8.419945 8.430111 8.421282 0.000000 4.636377 5.136384 1.015311 6.278826 6.416296 4.833996 4.036641 2.642527 4.563147 5.365740 2.104000 3.373421 6.877333 6.888779 6.880910 7.050211 7.068256 2.480170 5.515778 3.700052 7.416898 7.158319 7.417241 1.744491 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3319193 0.6139347 0.4236225</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= 152 152 153 153 153 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4950 LenP2D= 17178.</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= 154 RedAO= T EigKep= 4.29D-04 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 152 152 152 153 153 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-571.976272471001</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-571.944995120519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.031277350482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.160055620073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.215060499555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.197912562800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037856942726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.256133599328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058221036529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.259819195819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003685596491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.260340584832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000521389014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.260416614043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076029210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.260419601557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002987515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.260521686481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102084924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.260521616388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000070093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.260521920594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000304206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.260521973630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.260521981492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.260521982262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.260521982307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.260521982303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.260521982319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-572.260521982</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.699086195453e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.877025741968e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.631437169877e+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=73181536.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91596 IEndB=       91596 NGot=   402653184 MDV=   331333509</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   331333509 LenY=   331309352</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=  11935 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">-7.76190328e-02 1.07607890e+00 -3.67926067e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021189218 -0.073559757 -0.000394700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002650567 0.008066680 0.000040655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004876507 0.004726703 -0.005399748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002445933 0.008295300 0.000023255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005706039 -0.003684971 0.000230121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012562400 -0.009836948 0.000375998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012240970 0.014392440 -0.001208276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006120663 -0.012039537 0.000726780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006126098 0.004221971 -0.000885802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004092802 0.065705748 0.000298896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006178417 -0.011830495 0.004240743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003311611 0.000636050 0.000198926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015962696 -0.003052398 0.000184409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001215600 0.001053097 0.000379833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001188635 0.001056058 -0.000532916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000107880 -0.000309888 -0.002038670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000116967 -0.000356636 0.002002331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000436590 -0.000050461 -0.000026642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001930145 0.004733097 -0.000153129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008153101 -0.000646256 0.000369597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055697 0.004799725 0.003446758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003847883 -0.000630575 -0.000056418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000124809 0.004845813 -0.003546132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012262634 0.002967608 0.000429232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006208858 -0.009502365 0.001294899</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073559757</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012790607</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268649816379</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268764604687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114788308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268723744007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040860680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268771833545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048089538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268773727172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001893627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268921646408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147919236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268921877110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268921802534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000074577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268921922030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268921931597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268921932162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268921932216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268921932226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-572.268921932</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.694328193736e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.866580322062e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.582367283149e+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=73181536.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91596 IEndB=       91596 NGot=   402653184 MDV=   331333509</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   331333509 LenY=   331309352</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=  11935 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="154">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="154">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="154">-18.724021 -14.038344 -13.997715 -9.994623 -9.946284 -9.941844 -9.935816 -9.911346 -9.898552 -9.897278 -9.896138 -9.888773 -9.883894 -0.938630 -0.869081 -0.829708 -0.754690 -0.711013 -0.684830 -0.649810 -0.645000 -0.579344 -0.568268 -0.529807 -0.504909 -0.466877 -0.442707 -0.441156 -0.430824 -0.417036 -0.390238 -0.384100 -0.380493 -0.369006 -0.353536 -0.343121 -0.341903 -0.339578 -0.330388 -0.313845 -0.310904 -0.295238 -0.270938 -0.234255 -0.192291 -0.185480 -0.157308 -0.037747 -0.012385 0.013438 0.064625 0.069937 0.075993 0.091856 0.103866 0.108004 0.114171 0.119824 0.136836 0.146682 0.155310 0.157926 0.172069 0.193538 0.195380 0.199149 0.202382 0.209577 0.229426 0.238849 0.244218 0.252308 0.254409 0.263129 0.280170 0.298668 0.301246 0.303079 0.308973 0.313244 0.332245 0.338433 0.353777 0.364102 0.369473 0.376485 0.376919 0.401325 0.407331 0.415219 0.421895 0.428765 0.435447 0.450556 0.458902 0.472099 0.475943 0.483898 0.512114 0.526284 0.530750 0.542172 0.568004 0.615536 0.632758 0.638567 0.670754 0.685088 0.692928 0.731654 0.758614 0.767425 0.791073 0.800854 0.818982 0.853097 0.912425 0.916033 0.926169 0.946533 0.972462 0.982365 0.994126 1.019876 1.038905 1.085522 1.094987 1.108735 1.122746 1.135857 1.175835 1.189209 1.191374 1.204929 1.291223 1.357340 1.388020 1.399356 1.461052 1.542387 1.677710 22.304895 22.427541 22.543720 22.563140 22.607293 22.627089 22.651985 22.702792 22.725767 22.804994 31.500210 31.532687 41.560590</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="154">29.117713 22.045132 22.047102 15.958512 15.958596 15.957785 15.954641 15.956864 15.954885 15.955119 15.953851 15.955354 15.953655 2.374587 2.053363 1.853252 1.635833 1.563150 1.528836 1.582336 1.691036 1.592946 1.498324 1.522069 1.416404 1.389210 1.547552 0.941209 1.425768 1.422181 1.020555 1.532143 1.525260 1.253033 1.278157 1.406795 1.086273 1.083595 2.070751 1.464247 1.318553 1.490607 1.520898 1.355846 2.382570 1.586456 1.533407 1.762713 1.549906 1.878687 1.301684 1.110841 1.433089 1.115448 1.399810 1.509422 1.185371 1.493755 1.399238 1.140396 1.286527 1.285807 1.252520 1.475990 1.647744 1.403087 1.283139 1.689530 1.000642 1.051120 1.689993 1.666789 1.356895 1.669715 1.623464 1.546496 1.237651 1.402196 1.232213 1.722692 1.712360 2.084365 1.302732 1.825419 1.969264 1.893207 1.372415 1.806390 2.236857 2.330216 1.424015 1.949444 2.328042 2.438555 1.507658 1.432766 1.872207 2.925773 3.360151 2.503310 1.506989 1.896682 2.253324 2.392234 2.504693 2.575174 2.683382 2.319622 2.055185 2.888062 2.225258 2.227901 2.640088 2.573245 2.725420 2.961276 3.023339 3.084737 3.002778 2.951400 2.985715 3.007638 2.511159 2.864045 2.974805 2.818385 2.727513 2.570434 2.794091 2.750131 2.740886 2.670080 2.788138 2.868841 2.685783 2.771155 3.257123 3.325523 3.297285 3.663053 5.075388 57.410754 57.405542 57.403557 57.410659 57.405423 57.390301 57.393818 57.391671 57.395487 57.384766 80.070964 80.072896 105.845786</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.694328193736D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT944.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T01:20:24.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.236931 -0.245010 -0.655559 -0.549716 -0.365299 0.217948 0.288919 -0.509775 -0.370573 0.187322 0.476579 -0.445779 -0.792256 0.235052 0.234641 0.228538 0.227720 0.303668 0.236596 0.224618 0.234607 0.263680 0.233929 0.284545 0.292538</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="42">-9.94184 -9.93582 -9.91135 -9.89855 -9.89728 -9.89614 -9.88877 -9.88389 -0.93863 -0.86908 -0.82971 -0.75469 -0.71101 -0.68483 -0.64981 -0.64500 -0.57934 -0.56827 -0.52981 -0.50491 -0.46688 -0.44271 -0.44116 -0.43082 -0.41704 -0.39024 -0.38410 -0.38049 -0.36901 -0.35354 -0.34312 -0.34190 -0.33958 -0.33039 -0.31385 -0.31090 -0.29524 -0.27094 -0.23426 -0.19229 -0.18548 -0.15731</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="154">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="154">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="154">1.13251 0.85922 0.97031 0.86904 1.30348 1.04937 1.02527 0.42629 0.24986 0.39678 1.15921 0.83099 0.82424 0.71862 0.96333 0.95540 1.16051 0.11312 0.06946 0.42721 1.15902 0.83142 0.80938 0.75839 0.96735 0.95871 1.23077 0.20793 0.20961 0.57612 1.17424 0.81418 0.72106 0.66403 0.83775 0.90609 0.93666 0.08711 0.15958 0.24348 1.17434 0.81422 0.73449 0.63535 0.91767 0.74946 0.95660 0.10583 0.05022 0.22967 1.17429 0.81399 0.74622 0.39746 0.91519 0.87248 0.83182 -0.05695 -0.11929 0.22490 1.17439 0.81389 0.76471 0.33564 0.80287 0.96242 0.81072 -0.07153 -0.10806 0.20875 1.17425 0.81409 0.73980 0.56267 0.89339 0.93951 0.82317 0.08779 0.24293 0.26078 1.17437 0.81409 0.74963 0.54558 0.91871 0.93247 0.76773 0.03633 0.17406 0.24926 1.17454 0.81419 0.79070 0.24712 0.89816 0.83989 0.74185 0.07128 0.07449 0.17116 1.17445 0.81406 0.76778 0.32496 0.90733 0.86923 0.77560 -0.21588 -0.17204 0.18886 1.17430 0.81419 0.74131 0.54078 0.91940 0.89181 0.82563 0.17606 0.09934 0.28144 1.17420 0.81427 0.72600 0.72401 0.86838 0.94798 0.92007 0.16586 0.23267 0.19949 0.51238 0.25343 0.51238 0.25314 0.51592 0.25163 0.51601 0.25211 0.50466 0.19170 0.51687 0.25304 0.51540 0.27079 0.50633 0.26579 0.50561 0.22860 0.50617 0.26538 0.49673 0.20210 0.49508 0.19437</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.282128 -0.222098 -0.708707 -0.544188 -0.367845 0.199899 0.306194 -0.538384 -0.362222 0.176609 0.565653 -0.464259 -0.772926 0.234191 0.234474 0.232450 0.231879 0.303646 0.230089 0.213814 0.227881 0.265795 0.228453 0.301172 0.310559</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.76192135e-01 1.09560392e+00 9.78818267e-03</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">0.4478 2.7847 0.0249</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8206</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.0878 -72.6420 -80.3088</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.0609 0.0081 -0.0639</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.5918 -1.9625 -9.6292 -13.0609 0.0081 -0.0639</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">35.8766 2.7145 0.0186 37.0185 -12.3243 0.1169 -11.1416 2.3938 0.2162 -0.0512</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1897.6355 -992.7195 -103.3515 -61.5493 0.4980 -69.6826 -0.6190 -0.1134 -0.2378 -499.8249 -415.8188 -198.6042 -0.5694 0.0593 8.6704</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">-572.2689219</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.712E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.732E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.6181936,-1.4590892,-7.1591044,-9.7104804,0.0060393,-0.0475355</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1761921 1.0956039 0.0097882</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="-1.86340745"
                        y3="-2.11697249"
                        z3="-0.00678503">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000089846 0.000799345 0.000080243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000384327 0.000926738 0.000041335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000088101 -0.000052468 0.000042962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000140362 -0.000051153 0.000029243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009331 -0.000018808 0.000003585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000071959 -0.000050127 0.000002453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000452542 -0.000093245 -0.000016291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000058018 -0.000139087 0.000031697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000198090 0.000156486 -0.000021337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000033315 -0.001773097 -0.000220275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000129913 0.000206119 -0.000007749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000169600 -0.000368082 -0.000001085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000033510 0.000194037 0.000079965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000038640 0.000060508 -0.000002912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000030651 0.000047648 -0.000024997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007808 0.000024739 -0.000018236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010196 0.000025130 0.000036128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000127274 -0.000043757 0.000004263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000053837 0.000066688 0.000012203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000100994 0.000043193 -0.000001178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000023269 0.000046616 0.000070990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000054178 0.000003177 0.000003358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000462 0.000028422 -0.000081442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000184737 0.000069657 0.000001364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000087973 -0.000108679 -0.000044287</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.37276239"
                        y3="0.16698566"
                        z3="0.00012507"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.09583447"
                        y3="-2.03877276"
                        z3="0.00103976"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.48892901"
                        y3="2.44147733"
                        z3="-0.00499938"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.80627928"
                        y3="1.60281097"
                        z3="0.00940954"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.61069863"
                        y3="1.39121265"
                        z3="-0.00063587"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.05639636"
                        y3="0.08505718"
                        z3="-0.0000587"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.85512607"
                        y3="-1.0728809"
                        z3="-0.00017058"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.00667203"
                        y3="1.54013638"
                        z3="-0.00043341"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.25926925"
                        y3="-0.90701785"
                        z3="-0.00172636"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.27239821"
                        y3="-0.90960464"
                        z3="0.00047285"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.84062673"
                        y3="0.3992088"
                        z3="0.00041816"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.74538558"
                        y3="-0.55503082"
                        z3="-0.00059016"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.43218087"
                        y3="3.10562863"
                        z3="0.87716919"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.44009694"
                        y3="3.08737357"
                        z3="-0.90125786"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.41014548"
                        y3="1.80767828"
                        z3="0.91209416"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.43460154"
                        y3="1.81292458"
                        z3="-0.87486917"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.38715525"
                        y3="-2.05917121"
                        z3="-0.00072905"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.45682907"
                        y3="2.539685"
                        z3="-0.00127473"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.9308211"
                        y3="0.51607041"
                        z3="0.00104597"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.02732452"
                        y3="0.03899666"
                        z3="0.88858127"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.31143773"
                        y3="-1.4976582"
                        z3="0.00590395"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.03019192"
                        y3="0.02763009"
                        z3="-0.89641437"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.10663668"
                        y3="-1.94796502"
                        z3="0.00194006"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.69361636"
                        y3="-2.97100328"
                        z3="0.00584368"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11979999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N2O/c1-7(13)12-5-4-8-2-3-9(11)6-10(8)12/h2-3,6H,4-5,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,12,4,5,8,10,6,11,7,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s7;s6;s1s2;s3s8;s9s11;s10;s4;s4;s5;s5;s8;s9;s12;s13;s13;s13;s3;s3;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258564</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12N2O)]</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="-1.86341"
                        y3="-2.11697"
                        z3="-0.00679"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.37276"
                        y3="0.16699"
                        z3="0.00013"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.09583"
                        y3="-2.03877"
                        z3="0.00104"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.48893"
                        y3="2.44148"
                        z3="-0.0050"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.80628"
                        y3="1.60281"
                        z3="0.00941"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.6107"
                        y3="1.39121"
                        z3="-0.00064"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0564"
                        y3="0.08506"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.85513"
                        y3="-1.07288"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.00667"
                        y3="1.54014"
                        z3="-0.00043"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.25927"
                        y3="-0.90702"
                        z3="-0.00173"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.2724"
                        y3="-0.90961"
                        z3="0.00047"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.84063"
                        y3="0.39921"
                        z3="0.00042"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.74539"
                        y3="-0.55503"
                        z3="-0.00059"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.43218"
                        y3="3.10563"
                        z3="0.87717"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.4401"
                        y3="3.08737"
                        z3="-0.90126"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.41014"
                        y3="1.80768"
                        z3="0.91209"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.4346"
                        y3="1.81293"
                        z3="-0.87487"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.38716"
                        y3="-2.05917"
                        z3="-0.00073"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.45683"
                        y3="2.53969"
                        z3="-0.00128"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.93082"
                        y3="0.51607"
                        z3="0.00105"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.02733"
                        y3="0.0390"
                        z3="0.88858"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.31144"
                        y3="-1.49766"
                        z3="0.0059"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.03019"
                        y3="0.02763"
                        z3="-0.89641"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.10664"
                        y3="-1.94797"
                        z3="0.00194"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.69362"
                        y3="-2.9710"
                        z3="0.00584"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C10H12N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11979999999994</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/C10H12N2O/c1-7(13)12-5-4-8-2-3-9(11)6-10(8)12/h2-3,6H,4-5,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,12,4,5,8,10,6,11,7,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s7;s6;s1s2;s3s8;s9s11;s10;s4;s4;s5;s5;s8;s9;s12;s13;s13;s13;s3;s3;/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-12410.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=000258564-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258564</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001806 0.000284 0.031178 0.008997</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.596601e-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">766.6418723343</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.863407"
                                 y3="-2.116972"
                                 z3="-0.006785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.372762"
                                 y3="0.166986"
                                 z3="0.000125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.095834"
                                 y3="-2.038773"
                                 z3="0.00104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.488929"
                                 y3="2.441477"
                                 z3="-0.004999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.806279"
                                 y3="1.602811"
                                 z3="0.00941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.610699"
                                 y3="1.391213"
                                 z3="-0.000636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.056396"
                                 y3="0.085057"
                                 z3="-0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.855126"
                                 y3="-1.072881"
                                 z3="-0.000171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.006672"
                                 y3="1.540136"
                                 z3="-0.000433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.259269"
                                 y3="-0.907018"
                                 z3="-0.001726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.272398"
                                 y3="-0.909605"
                                 z3="0.000473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.840627"
                                 y3="0.399209"
                                 z3="0.000418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.745386"
                                 y3="-0.555031"
                                 z3="-0.00059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.432181"
                                 y3="3.105629"
                                 z3="0.877169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.440097"
                                 y3="3.087374"
                                 z3="-0.901258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.410145"
                                 y3="1.807678"
                                 z3="0.912094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.434602"
                                 y3="1.812925"
                                 z3="-0.874869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.387155"
                                 y3="-2.059171"
                                 z3="-0.000729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.456829"
                                 y3="2.539685"
                                 z3="-0.001275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.930821"
                                 y3="0.51607"
                                 z3="0.001046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.027325"
                                 y3="0.038997"
                                 z3="0.888581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.311438"
                                 y3="-1.497658"
                                 z3="0.005904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.030192"
                                 y3="0.02763"
                                 z3="-0.896414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.106637"
                                 y3="-1.947965"
                                 z3="0.00194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.693616"
                                 y3="-2.971003"
                                 z3="0.005844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O/c1-7(13)12-5-4-8-2-3-9(11)6-10(8)12/h2-3,6H,4-5,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,12,4,5,8,10,6,11,7,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s7;s6;s1s2;s3s8;s9s11;s10;s4;s4;s5;s5;s8;s9;s12;s13;s13;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.336075 0.000000 4.959864 4.983345 0.000000 4.761161 2.440184 5.737874 0.000000 3.720257 1.499872 6.106711 1.561723 0.000000 4.292855 2.330847 4.235647 1.520610 2.426243 0.000000 2.921407 1.431504 3.707943 2.418702 2.402754 1.418906 0.000000 2.912146 2.549658 2.440025 3.762608 3.773923 2.476187 1.406695 0.000000 5.324659 3.647755 3.740971 2.653387 3.813479 1.403894 2.433276 2.855506 0.000000 1.273075 1.392617 5.473391 3.787682 2.550405 3.676763 2.519230 3.118809 4.918009 0.000000 4.308442 3.800821 1.397522 4.342201 4.790399 2.838135 2.428995 1.426646 2.464111 4.531668 0.000000 5.334712 4.219784 2.451303 3.905999 4.800258 2.440625 2.801898 2.471692 1.413222 5.264520 1.426842 0.000000 2.445719 2.480051 7.000270 4.425335 2.901124 4.771094 3.855290 4.629566 6.121756 1.527233 6.028221 6.654783 0.000000 5.486834 3.207728 6.299156 1.105685 2.213507 2.190288 3.183095 4.459465 3.028029 4.495781 4.919903 4.336436 5.014800 0.000000 5.469105 3.195469 6.292403 1.105824 2.213526 2.189122 3.173732 4.449414 3.031849 4.480370 4.913918 4.336174 5.000325 1.778538 0.000000 4.067695 2.144696 6.777980 2.221223 1.105198 3.183083 3.143767 4.448802 4.518026 2.868345 5.490072 5.512308 2.863259 2.366060 2.967652 0.000000 4.064963 2.145282 6.796213 2.222025 1.104938 3.196245 3.155296 4.462654 4.534751 2.862029 5.507653 5.531072 2.844246 2.958109 2.367059 1.787138 0.000000 2.251312 2.837796 2.708756 4.585125 4.268649 3.457618 2.169589 1.091680 3.946878 2.886350 2.208086 3.473206 4.397764 5.302563 5.289823 4.859080 4.870273 0.000000 6.352080 4.505049 4.622836 2.947397 4.364852 2.174209 3.433261 3.951719 1.096239 5.841348 3.454218 2.174613 6.931431 3.072187 3.082550 5.005748 5.021697 5.043117 0.000000 6.364436 5.315059 2.687829 4.820935 5.839126 3.433524 3.898326 3.461888 2.179693 6.351567 2.186988 1.096440 7.750575 5.148708 5.150794 6.534991 6.554973 4.380575 2.503533 0.000000 3.183147 2.802221 7.472901 4.369284 2.855083 4.912277 4.179543 5.085713 6.281153 2.193995 6.432347 6.934504 1.105886 4.725402 5.036301 2.396676 2.965357 4.967979 7.006393 8.021683 0.000000 2.525186 3.377409 7.427012 5.488941 3.986068 5.707281 4.645750 5.184000 7.010474 2.135489 6.610048 7.399336 1.099547 6.082597 6.068998 3.919355 3.906179 4.732031 7.880966 8.484690 1.794756 0.000000 3.175801 2.808049 7.473667 4.377422 2.871846 4.919314 4.184131 5.087309 6.287621 2.193217 6.434707 6.939058 1.105943 5.056220 4.717079 3.010619 2.394504 4.966885 7.013782 8.026315 1.785033 1.794375 0.000000 5.972442 5.873401 1.014874 6.355035 6.897147 4.834428 4.531847 3.367210 4.071450 6.450453 2.107754 2.666835 7.974618 6.848774 6.844209 7.576390 7.596111 3.721145 4.781305 2.470300 8.419946 8.430111 8.421283 0.000000 4.636377 5.136384 1.015310 6.278826 6.416295 4.833996 4.036641 2.642527 4.563147 5.365740 2.104000 3.373421 6.877333 6.888779 6.880910 7.050210 7.068256 2.480170 5.515777 3.700051 7.416898 7.158319 7.417241 1.744491 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12N2O</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="-1.675188"
                                 y3="-2.207673"
                                 z3="-0.005286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.325044"
                                 y3="0.102004"
                                 z3="0.000414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.270004"
                                 y3="-1.826533"
                                 z3="0.001786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.581869"
                                 y3="2.426256"
                                 z3="-0.005971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.8455"
                                 y3="1.508656"
                                 z3="0.009046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.579891"
                                 y3="1.445161"
                                 z3="-0.001242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.10645"
                                 y3="0.107571"
                                 z3="0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.974454"
                                 y3="-0.999388"
                                 z3="0.000416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.964153"
                                 y3="1.679121"
                                 z3="-0.001314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.144256"
                                 y3="-1.024172"
                                 z3="-0.000774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.379098"
                                 y3="-0.749801"
                                 z3="0.000775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.866277"
                                 y3="0.591294"
                                 z3="-0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.649107"
                                 y3="-0.763666"
                                 z3="0.000401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.565717"
                                 y3="3.093081"
                                 z3="0.875858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.572703"
                                 y3="3.073476"
                                 z3="-0.902559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.460655"
                                 y3="1.676691"
                                 z3="0.911715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.485589"
                                 y3="1.679529"
                                 z3="-0.875247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.567635"
                                 y3="-2.012435"
                                 z3="0.000417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.352381"
                                 y3="2.704312"
                                 z3="-0.002719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.947291"
                                 y3="0.774564"
                                 z3="0.000398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.966722"
                                 y3="-0.187529"
                                 z3="0.889316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.156491"
                                 y3="-1.739122"
                                 z3="0.007446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.969091"
                                 y3="-0.199954"
                                 z3="-0.895673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.273368"
                                 y3="-1.674119"
                                 z3="0.002496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.925512"
                                 y3="-2.7816"
                                 z3="0.007113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O/c1-7(13)12-5-4-8-2-3-9(11)6-10(8)12/h2-3,6H,4-5,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,12,4,5,8,10,6,11,7,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s7;s6;s1s2;s3s8;s9s11;s10;s4;s4;s5;s5;s8;s9;s12;s13;s13;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3319194 0.6139348 0.4236225</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= 5253 NPrTT= 26874 LenC2= 4950 LenP2D= 17178.</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= 154 RedAO= T EigKep= 4.29D-04 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 152 152 152 153 153 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-571.987775203808</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-571.906428979941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.081346223868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.159891036294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.253462056353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.209188144250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049297107957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.261404852846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052216708596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268091019631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006686166784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268725701987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000634682356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268814288278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088586291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268819446582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005158304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268942091844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122645263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268941977460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000114384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268942363007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000385547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268942435917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268942466088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268942468753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268942468832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268942468844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-572.268942468836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-572.268942469</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.694326768992e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.866580098081e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.582366063784e+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=73181792.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91852 IEndB=       91852 NGot=   402653184 MDV=   331333253</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   331333253 LenY=   331309096</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=  11935 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652776 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=73097378.</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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 3.51D+02 9.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 1.10D+02 1.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 3.42D-01 6.41D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 1.53D-04 1.33D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 2.26D-08 2.09D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 2.56D-12 1.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 6.87D-16 3.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 358 with 78 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 127.46 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">175.209 -3.978 144.180 0.020 -0.008 62.981</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">302.209 -7.225 308.774 0.064 0.068 99.298</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">PT966.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T01:24:31.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.72404 -14.03835 -13.99771 -9.99463 -9.94629 -9.94184 -9.93581 -9.91135 -9.89855 -9.89728 -9.89614 -9.88877 -9.88390 -0.93864 -0.86909 -0.82971 -0.75468 -0.71101 -0.68483 -0.64981 -0.64500 -0.57935 -0.56827 -0.52981 -0.50491 -0.46688 -0.44271 -0.44116 -0.43082 -0.41704 -0.39024 -0.38411 -0.38049 -0.36901 -0.35354 -0.34312 -0.34191 -0.33958 -0.33039 -0.31385 -0.31091 -0.29524 -0.27094 -0.23426 -0.19230 -0.18548 -0.15730</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.03775 -0.01238 0.01344 0.06462 0.06994 0.07599 0.09185 0.10386 0.10800 0.11417 0.11982 0.13684 0.14668 0.15530 0.15792 0.17207 0.19354 0.19535 0.19915 0.20238 0.20958 0.22941 0.23885 0.24421 0.25229 0.25441 0.26314 0.28017 0.29865 0.30121 0.30308 0.30895 0.31322 0.33224 0.33843 0.35375 0.36410 0.36949 0.37651 0.37693 0.40134 0.40734 0.41525 0.42184 0.42875 0.43544 0.45055 0.45890 0.47212 0.47595 0.48391 0.51210 0.52629 0.53076 0.54216 0.56803 0.61553 0.63277 0.63856 0.67075 0.68509 0.69297 0.73166 0.75860 0.76742 0.79107 0.80084 0.81898 0.85307 0.91242 0.91602 0.92616 0.94653 0.97246 0.98236 0.99413 1.01987 1.03890 1.08550 1.09496 1.10874 1.12276 1.13584 1.17579 1.18920 1.19136 1.20492 1.29121 1.35733 1.38803 1.39935 1.46106 1.54238 1.67770 22.30489 22.42754 22.54372 22.56314 22.60729 22.62709 22.65198 22.70279 22.72576 22.80499 31.50021 31.53268 41.56057</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N N C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.282069 -0.222230 -0.708713 -0.544126 -0.367914 0.199440 0.306467 -0.538297 -0.362206 0.176602 0.565741 -0.464233 -0.772962 0.234186 0.234467 0.232493 0.231921 0.303666 0.230090 0.213799 0.227891 0.265798 0.228462 0.301167 0.310560</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 N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.282069 -0.222230 -0.096986 -0.075473 0.096499 0.199440 0.306467 -0.234631 -0.132116 0.176602 0.565741 -0.250434 -0.050810</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.08849631e-01 1.10441642e+00 9.22464874e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.75209136e+02 -3.97794279e+00 1.44180319e+02 1.99440559e-02 -7.88160762e-03 6.29813528e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-54.6187 -4.6285 -0.0007 0.0002 0.0004 6.0720 7.2636 73.7018 99.1849</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="69">-54.5438 73.6956 99.1766 134.4253 157.4385 169.2450 283.6550 293.3550 299.9642 344.3951 351.1361 378.1846 430.1849 440.9313 444.5203 537.5506 565.7971 567.5662 634.5960 637.7338 714.5892 724.5117 781.5020 800.6809 838.8547 876.8837 895.4094 924.3574 942.3163 992.1192 1017.2121 1026.1989 1030.3211 1045.5202 1104.1480 1111.6537 1169.6328 1179.5465 1216.5870 1230.8482 1246.7190 1288.0750 1322.4339 1326.0633 1374.0249 1386.5573 1406.9170 1445.7609 1463.3065 1468.6251 1474.4374 1490.1408 1508.2139 1583.4030 1600.7489 1635.2274 1642.6093 2985.0917 2986.4642 3000.2401 3028.4233 3056.3550 3068.7992 3119.4360 3132.0977 3143.2383 3185.5495 3571.3006 3712.9679</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">1.7923 2.7552 3.7292 1.1963 4.0592 4.9233 4.8955 3.2489 3.3929 1.2666 4.0979 1.0613 4.6567 4.4766 2.8162 4.2781 3.0750 4.4979 3.8205 5.2762 2.3827 5.9043 4.7072 1.5351 1.3152 5.2293 1.5222 1.3317 2.5869 2.7937 1.9122 1.6593 1.5877 1.6837 3.4747 2.0020 1.8036 1.1579 1.9065 1.0799 1.5262 1.9680 2.1926 1.7839 1.3839 3.4142 4.4049 1.1064 1.8075 1.0487 1.6158 1.1788 3.6639 6.4280 7.4989 1.9505 2.0918 1.0431 1.0530 1.0603 1.1052 1.1063 1.0978 1.0870 1.0982 1.0968 1.0929 1.0448 1.1041</array>
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               <property>
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