<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220320</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="Cl"
                        id="a1"
                        x3="0.63977"
                        y3="2.32239"
                        z3="0.20207"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.54869"
                        y3="0.06549"
                        z3="-1.26951"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.54616"
                        y3="-0.96142"
                        z3="0.78192"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.69016"
                        y3="-0.21684"
                        z3="-0.68533"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.68241"
                        y3="-0.03782"
                        z3="-0.46497"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.39268"
                        y3="0.80092"
                        z3="-0.02272"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.26745"
                        y3="-1.47674"
                        z3="-0.88709"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.27471"
                        y3="-0.68899"
                        z3="0.23852"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.68534"
                        y3="0.58097"
                        z3="0.44022"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.56084"
                        y3="-1.71194"
                        z3="-0.43192"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6816"
                        y3="-0.48242"
                        z3="0.86048"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.8586"
                        y3="0.33768"
                        z3="-1.13854"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9082"
                        y3="-0.55031"
                        z3="1.52959"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.06373"
                        y3="0.25735"
                        z3="-0.44491"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.09344"
                        y3="-0.18571"
                        z3="0.88552"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.69969"
                        y3="-2.25055"
                        z3="-1.40553"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.22449"
                        y3="1.37188"
                        z3="0.95776"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.0168"
                        y3="-2.68796"
                        z3="-0.58191"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.75897"
                        y3="-0.76185"
                        z3="1.36083"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.80715"
                        y3="0.68135"
                        z3="-2.16835"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.93424"
                        y3="-0.89159"
                        z3="2.56433"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.99105"
                        y3="0.54286"
                        z3="-0.94131"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.04073"
                        y3="-0.24274"
                        z3="1.4151"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.05859"
                        y3="-1.73575"
                        z3="0.38695"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.13485"
                        y3="-0.16979"
                        z3="0.9948"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
               </bondArray>
               <formula concise="C12H10ClNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">209.58749999999992</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/C12H10ClNO/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10/h1-8H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,10,7,9,8,5,6,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s1s4;s4;s3;s6s8;s7s8;s5;s5;s11;s12;s13s14;s7;s9;s10;s11;s12;s13;s14;s15;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-19457.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=000220320.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000220320</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">35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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">3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 3 3 3 4 4 5 5 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">6 4 5 8 24 25 6 7 11 12 9 10 16 9 10 17 18 13 19 14 20 15 21 15 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.7124 1.3985 1.394 1.4093 1.009 1.0092 1.403 1.4005 1.398 1.4065 1.3906 1.3912 1.0908 1.4145 1.4162 1.0882 1.0877 1.3989 1.0861 1.3928 1.0869 1.3973 1.0899 1.4026 1.0899 1.0868</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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">4 8 8 24 2 2 6 2 2 11 1 1 4 4 4 10 3 3 9 6 6 8 7 7 8 5 5 13 5 5 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 3 3 3 4 4 4 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 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">5 24 25 25 6 7 7 11 12 12 4 9 9 10 16 16 9 10 10 8 17 17 8 18 18 13 19 19 14 20 20 15 21 21 15 22 22 14 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">117.6712 117.1023 117.1261 112.8468 119.6304 119.118 120.946 124.7691 112.5781 122.6456 119.1022 120.3691 120.528 119.223 119.4778 121.2965 119.6361 119.8469 120.3974 118.8076 120.2626 120.9261 120.0939 119.7584 120.1433 117.9313 121.2695 120.7982 118.0144 119.908 122.0771 120.7048 119.3582 119.937 120.5928 119.6207 119.7864 120.111 120.0696 119.8193</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">5 5 4 4 24 24 25 25 2 2 7 7 2 2 6 6 2 2 12 12 2 2 11 11 1 1 4 4 4 4 16 16 3 3 10 10 3 3 9 9 5 5 19 19 5 5 20 20 11 11 21 21 12 12 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">4 4 5 5 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">6 7 11 12 9 10 9 10 1 9 1 9 10 16 10 16 13 19 13 19 14 20 14 20 8 17 8 17 8 18 8 18 6 17 6 17 7 18 7 18 15 21 15 21 15 22 15 22 14 23 14 23 13 23 13 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-86.9342 99.3527 -4.1516 176.805 -160.8885 23.0695 -22.1029 161.8551 6.5713 -173.1237 -179.8331 0.4719 173.0524 -6.3572 -0.5754 -179.985 -178.9715 1.3823 -0.0205 -179.6668 179.0219 -1.2116 -0.0448 179.7216 179.9071 0.6012 -0.4018 -179.7077 0.6187 179.8573 -179.9828 -0.7442 -175.5702 3.7309 0.4496 179.7507 175.4463 -3.7894 -0.5652 -179.8008 0.1174 -179.8636 179.7654 -0.2156 0.0145 179.9371 -179.7465 0.176 -0.1488 179.9816 179.8321 -0.0376 0.0806 179.9506 -179.8418 0.0282</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">132</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= 6555 NPrTT= 33240 LenC2= 5947 LenP2D= 19869.</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= 178 RedAO= T EigKep= 4.67D-04 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 6 out of a maximum of 132</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">0.00624 0.01569 0.01727 0.01778 0.01810 0.01924 0.02017 0.02024 0.02036 0.02051 0.02068 0.02083 0.02096 0.02106 0.02107 0.02111 0.02114 0.02119 0.02137 0.02141 0.02153 0.02162 0.15629 0.15998 0.16000 0.16000 0.16000 0.16000 0.16005 0.16010 0.16038 0.16080 0.19636 0.22001 0.22059 0.22529 0.23616 0.23937 0.24877 0.24989 0.25087 0.25460 0.27866 0.28833 0.34723 0.34829 0.34852 0.35071 0.35114 0.35203 0.35242 0.35767 0.40596 0.41379 0.41787 0.41866 0.43814 0.44222 0.44859 0.45462 0.45683 0.45886 0.46005 0.46117 0.46389 0.46572 0.46871 0.48482 0.53007</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.62086036D-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">0.00151075 0.00000253 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00010860 0.00010858 0.00010858</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="122">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="122">3.43790 2.67589 2.68555 2.63517 1.91872 1.91879 2.66997 2.66959 2.66990 2.67028 2.65369 2.65771 2.06859 2.69420 2.69581 2.06858 2.07094 2.67207 2.06806 2.66498 2.06744 2.67053 2.07101 2.67629 2.07062 2.06933 2.07917 2.10675 2.11308 2.06308 2.12765 2.08890 2.06227 2.15737 2.01015 2.11558 2.08461 2.07037 2.12819 2.11402 2.06157 2.10757 2.10224 2.10900 2.07194 2.08896 2.08882 2.10539 2.10096 2.09042 2.09179 2.07401 2.10374 2.10543 2.08022 2.07746 2.12549 2.10834 2.08002 2.09482 2.10382 2.08350 2.09587 2.08440 2.09930 2.09949 -1.53425 1.70944 -0.06509 3.09006 -3.12560 0.01202 -0.00983 3.12779 0.08789 -3.04874 3.12889 -0.00775 3.05070 -0.08296 0.00740 -3.12625 -3.12699 0.01716 0.00026 -3.13878 3.12758 -0.01851 -0.00081 3.13629 -3.13361 0.00190 0.00306 3.13857 -0.00246 -3.13776 3.13098 -0.00432 3.13978 0.00432 0.00207 -3.13338 -3.14005 -0.00475 -0.00236 3.13294 0.00069 -3.13894 3.13972 0.00009 0.00043 3.13973 -3.13654 0.00276 -0.00106 -3.14035 3.13855 -0.00074 0.00049 3.13978 -3.13879 0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="122">-0.00052 0.00021 -0.00012 0.00016 0.00006 0.00004 0.00013 -0.00006 0.00005 0.00010 0.00021 0.00015 0.00000 -0.00001 0.00000 0.00005 0.00001 0.00010 0.00005 0.00002 0.00003 0.00008 0.00001 0.00008 0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00013 -0.00002 0.00015 -0.00009 0.00014 -0.00005 0.00013 0.00016 -0.00029 0.00003 -0.00005 0.00002 -0.00002 0.00002 -0.00001 0.00018 -0.00010 -0.00008 -0.00007 0.00004 0.00003 0.00003 -0.00003 0.00000 0.00005 -0.00006 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="122">-0.00274 -0.00015 -0.00043 0.00094 0.00035 0.00039 0.00055 0.00009 -0.00021 0.00044 0.00048 0.00012 -0.00007 -0.00009 -0.00019 -0.00004 0.00002 0.00025 0.00003 0.00000 -0.00007 -0.00007 0.00004 0.00025 0.00002 0.00002 0.00070 -0.00042 -0.00041 -0.00117 -0.00049 -0.00026 0.00073 -0.00010 -0.00004 0.00014 0.00026 0.00071 -0.00097 -0.00029 0.00027 0.00002 -0.00001 -0.00027 0.00027 0.00033 0.00007 -0.00040 -0.00006 0.00032 -0.00026 -0.00009 0.00006 0.00004 -0.00010 -0.00012 0.00022 0.00004 0.00010 -0.00014 -0.00005 0.00020 -0.00015 0.00006 -0.00008 0.00002 0.00048 0.00074 0.00022 0.00017 -0.00213 -0.00242 0.00286 0.00257 0.00049 0.00041 0.00019 0.00011 -0.00044 -0.00063 -0.00012 -0.00032 0.00001 0.00017 0.00007 0.00022 -0.00004 -0.00003 -0.00009 -0.00008 -0.00014 -0.00034 -0.00007 -0.00027 0.00010 0.00039 0.00030 0.00060 -0.00024 -0.00004 0.00004 0.00024 0.00022 -0.00007 -0.00005 -0.00034 0.00001 -0.00005 -0.00015 -0.00020 0.00004 0.00003 0.00003 0.00002 -0.00006 -0.00005 0.00000 0.00000 0.00003 0.00003 0.00004 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="122">-0.00044 0.00055 -0.00006 -0.00031 -0.00016 -0.00022 -0.00004 -0.00029 0.00022 -0.00011 0.00010 0.00021 0.00004 -0.00009 0.00007 0.00020 -0.00001 0.00003 0.00009 -0.00005 0.00012 0.00014 -0.00002 -0.00002 0.00004 0.00005 -0.00046 -0.00012 -0.00025 0.00043 -0.00026 0.00004 0.00031 -0.00018 0.00053 -0.00034 0.00044 0.00029 -0.00073 0.00029 -0.00048 0.00019 -0.00013 0.00026 -0.00013 0.00064 -0.00053 -0.00012 -0.00038 0.00003 0.00036 0.00020 -0.00021 0.00001 0.00026 -0.00028 0.00002 -0.00005 -0.00017 0.00021 0.00003 0.00003 -0.00006 -0.00010 0.00026 -0.00016 0.00121 0.00014 -0.00018 -0.00053 -0.00148 -0.00049 0.00106 0.00206 -0.00009 -0.00095 0.00096 0.00009 0.00017 0.00094 -0.00083 -0.00006 -0.00052 -0.00050 -0.00014 -0.00013 0.00012 0.00038 -0.00022 0.00004 -0.00016 -0.00021 0.00070 0.00065 0.00078 -0.00007 -0.00001 -0.00086 0.00023 0.00027 -0.00074 -0.00070 -0.00095 -0.00011 0.00002 0.00087 0.00036 0.00015 0.00034 0.00014 0.00038 0.00007 0.00011 -0.00020 -0.00021 -0.00008 0.00000 0.00013 -0.00017 -0.00029 0.00014 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="122">-0.00318 0.00040 -0.00049 0.00062 0.00020 0.00017 0.00050 -0.00020 0.00001 0.00033 0.00058 0.00032 -0.00003 -0.00018 -0.00011 0.00016 0.00001 0.00027 0.00012 -0.00005 0.00005 0.00007 0.00002 0.00023 0.00006 0.00007 0.00024 0.00015 0.00004 -0.00004 -0.00075 -0.00022 0.00104 -0.00029 0.00049 -0.00020 0.00070 0.00100 -0.00169 0.00000 -0.00021 0.00021 -0.00013 0.00000 0.00014 0.00097 -0.00045 -0.00052 -0.00044 0.00035 0.00010 0.00011 -0.00015 0.00004 0.00016 -0.00040 0.00024 -0.00001 -0.00006 0.00007 -0.00002 0.00023 -0.00021 -0.00004 0.00017 -0.00014 0.00170 0.00088 0.00005 -0.00036 -0.00360 -0.00289 0.00392 0.00463 0.00041 -0.00054 0.00114 0.00019 -0.00026 0.00031 -0.00095 -0.00038 -0.00051 -0.00034 -0.00008 0.00009 0.00008 0.00035 -0.00031 -0.00004 -0.00031 -0.00055 0.00063 0.00039 0.00088 0.00032 0.00029 -0.00027 -0.00001 0.00023 -0.00071 -0.00046 -0.00073 -0.00017 -0.00003 0.00052 0.00036 0.00010 0.00019 -0.00007 0.00041 0.00011 0.00013 -0.00018 -0.00026 -0.00013 0.00000 0.00013 -0.00013 -0.00026 0.00018 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="122">3.43471 2.67629 2.68506 2.63579 1.91892 1.91895 2.67047 2.66938 2.66991 2.67062 2.65427 2.65803 2.06855 2.69402 2.69570 2.06874 2.07095 2.67235 2.06818 2.66494 2.06749 2.67061 2.07102 2.67652 2.07068 2.06940 2.07942 2.10690 2.11311 2.06303 2.12689 2.08868 2.06331 2.15709 2.01064 2.11538 2.08531 2.07137 2.12650 2.11402 2.06136 2.10777 2.10211 2.10900 2.07207 2.08993 2.08836 2.10488 2.10052 2.09077 2.09188 2.07412 2.10359 2.10547 2.08038 2.07706 2.12574 2.10834 2.07996 2.09489 2.10380 2.08373 2.09566 2.08436 2.09947 2.09935 -1.53255 1.71032 -0.06504 3.08971 -3.12920 0.00913 -0.00592 3.13241 0.08830 -3.04928 3.13003 -0.00755 3.05043 -0.08265 0.00645 -3.12663 -3.12750 0.01682 0.00018 -3.13869 3.12766 -0.01815 -0.00112 3.13625 -3.13392 0.00135 0.00369 3.13896 -0.00158 -3.13744 3.13127 -0.00458 3.13976 0.00456 0.00136 -3.13384 -3.14078 -0.00493 -0.00240 3.13346 0.00105 -3.13884 3.13992 0.00003 0.00085 3.13983 -3.13640 0.00258 -0.00132 -3.14048 3.13855 -0.00061 0.00036 3.13952 -3.13861 0.00055</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">0.000522 0.000079 0.006885 0.001511</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.962889e-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 3 3 3 4 4 5 5 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">6 4 5 8 24 25 6 7 11 12 9 10 16 9 10 17 18 13 19 14 20 15 21 15 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8193 1.416 1.4211 1.3945 1.0153 1.0154 1.4129 1.4127 1.4129 1.4131 1.4043 1.4064 1.0946 1.4257 1.4266 1.0946 1.0959 1.414 1.0944 1.4102 1.094 1.4132 1.0959 1.4162 1.0957 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0005|-DE/DX =    0.0002|-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 =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">4 8 8 24 2 2 6 2 2 11 1 1 4 4 4 10 3 3 9 6 6 8 7 7 8 5 5 13 5 5 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 3 3 3 4 4 4 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 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">5 24 25 25 6 7 7 11 12 12 4 9 9 10 16 16 9 10 10 8 17 17 8 18 18 13 19 19 14 20 20 15 21 21 15 22 22 14 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">119.1278 120.708 121.0704 118.2055 121.9051 119.6854 118.1596 123.6084 115.1731 121.2138 119.4395 118.6234 121.9365 121.1245 118.1193 120.7546 120.4496 120.8367 118.7133 119.6885 119.6803 120.6302 120.376 119.7725 119.8506 118.832 120.5355 120.6323 119.1879 119.0299 121.7817 120.7993 119.1764 120.0242 120.5399 119.3756 120.0844 119.4271 120.2809 120.2919</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-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 =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">5 5 4 4 24 24 25 25 2 2 7 7 2 2 6 6 2 2 12 12 2 2 11 11 1 1 4 4 4 4 16 16 3 3 10 10 3 3 9 9 5 5 19 19 5 5 20 20 11 11 21 21 12 12 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">4 4 5 5 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">6 7 11 12 9 10 9 10 1 9 1 9 10 16 10 16 13 19 13 19 14 20 14 20 8 17 8 17 8 18 8 18 6 17 6 17 7 18 7 18 15 21 15 21 15 22 15 22 14 23 14 23 13 23 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-87.9059 97.9437 -3.7291 177.0476 -179.0835 0.689 -0.5635 179.209 5.0359 -174.68 179.2721 -0.4438 174.7921 -4.753 0.4239 -179.1212 -179.1635 0.9831 0.0146 -179.8389 179.1971 -1.0604 -0.0466 179.696 -179.5427 0.1088 0.1755 179.827 -0.141 -179.7805 179.3921 -0.2474 179.8959 0.2478 0.1186 -179.5295 -179.9116 -0.2724 -0.1353 179.504 0.0396 -179.8481 179.8929 0.0053 0.0248 179.8931 -179.7103 0.1579 -0.0608 -179.9289 179.8259 -0.0422 0.028 179.8961 -179.8392</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.639766"
                                 y3="2.322394"
                                 z3="0.202068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.548685"
                                 y3="0.065494"
                                 z3="-1.269512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.546161"
                                 y3="-0.961422"
                                 z3="0.781924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.690156"
                                 y3="-0.216842"
                                 z3="-0.68533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.682414"
                                 y3="-0.037822"
                                 z3="-0.46497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.392684"
                                 y3="0.800924"
                                 z3="-0.022724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.267452"
                                 y3="-1.476737"
                                 z3="-0.887085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.274708"
                                 y3="-0.688985"
                                 z3="0.238522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.685335"
                                 y3="0.580971"
                                 z3="0.440216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.56084"
                                 y3="-1.711944"
                                 z3="-0.431924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.681602"
                                 y3="-0.482421"
                                 z3="0.860475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.8586"
                                 y3="0.337682"
                                 z3="-1.138535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.908204"
                                 y3="-0.55031"
                                 z3="1.529591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.063734"
                                 y3="0.25735"
                                 z3="-0.444906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.093439"
                                 y3="-0.185708"
                                 z3="0.885522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.699689"
                                 y3="-2.250546"
                                 z3="-1.405525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.224488"
                                 y3="1.371881"
                                 z3="0.957764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.016797"
                                 y3="-2.687963"
                                 z3="-0.581912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.758966"
                                 y3="-0.761847"
                                 z3="1.360826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.807153"
                                 y3="0.681354"
                                 z3="-2.168346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.934244"
                                 y3="-0.89159"
                                 z3="2.564329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.991048"
                                 y3="0.542864"
                                 z3="-0.94131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.040733"
                                 y3="-0.242735"
                                 z3="1.415102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.058592"
                                 y3="-1.735751"
                                 z3="0.386945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.134854"
                                 y3="-0.16979"
                                 z3="0.994797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="C12H10ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">209.58749999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10ClNO/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10/h1-8H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,10,7,9,8,5,6,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s1s4;s4;s3;s6s8;s7s8;s5;s5;s11;s12;s13s14;s7;s9;s10;s11;s12;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.944751 0.000000 5.136108 5.587522 0.000000 2.690304 1.398467 4.192375 0.000000 3.377585 1.394024 6.418951 2.389497 0.000000 1.712392 2.421622 3.701046 1.403011 3.217966 0.000000 4.001705 2.413106 3.714980 1.400468 3.309134 2.439373 0.000000 4.001581 4.178725 1.409291 2.785019 5.048958 2.414558 2.432411 0.000000 2.696965 3.694289 2.440986 2.425716 4.503276 1.390554 2.829537 1.414507 0.000000 4.513131 3.678313 2.445038 2.408112 4.561686 2.801167 1.391167 1.416175 2.456336 0.000000 3.699897 2.473976 6.246651 2.843463 1.398025 3.446484 3.569251 4.999450 4.514151 4.602210 0.000000 4.239677 2.329581 7.759273 3.620298 1.406452 4.419620 4.514382 6.369286 5.769477 5.837002 2.460474 0.000000 4.754244 3.712347 7.503038 4.238546 2.396556 4.767930 4.912707 6.317792 5.809838 5.925148 1.398884 2.812452 0.000000 5.177441 3.615571 8.781845 4.783527 2.399628 5.499655 5.623533 7.430704 6.814551 6.911097 2.815286 1.392811 2.426150 0.000000 5.400085 4.156026 8.674973 5.035010 2.767443 5.647645 5.792067 7.413601 6.836510 6.953020 2.430149 2.428080 1.397334 1.402577 0.000000 4.847652 2.634574 4.608918 2.157481 3.384554 3.421089 1.090832 3.431047 3.920081 2.168381 3.732502 4.408132 4.952030 5.468321 5.699695 0.000000 2.855755 4.572115 2.687386 3.412717 5.299917 2.154728 3.917663 2.183346 1.088155 3.446975 5.245724 6.516747 6.452264 7.505188 7.482203 5.008166 0.000000 5.600766 4.557080 2.679542 3.395643 5.396249 3.888800 2.149513 2.176130 3.441009 1.087661 5.387007 6.632092 6.643316 7.669913 7.679199 2.497731 4.346961 0.000000 3.579345 2.765391 5.340349 2.565880 2.170369 2.997676 3.109749 4.187529 3.809710 3.890726 1.086134 3.444450 2.166207 3.901400 3.417098 3.463610 4.536867 4.662675 0.000000 4.493676 2.507561 8.091603 3.903494 2.164195 4.717692 4.785540 6.682804 6.081291 6.128490 3.434384 1.086862 3.898967 2.174631 3.425265 4.634207 6.828622 6.912848 4.328158 0.000000 5.355700 4.615760 7.690143 4.914453 3.387130 5.317871 5.468903 6.633364 6.185464 6.312405 2.153985 3.902311 1.089877 3.413401 2.158795 5.550853 6.755319 6.967114 2.489395 4.988839 0.000000 6.014990 4.479976 9.807689 5.737487 3.392809 6.454644 6.576515 8.439916 7.799803 7.897762 3.905134 2.151356 3.411542 1.089884 2.161905 6.356345 8.472826 8.642511 4.991254 2.508823 4.310175 0.000000 6.349756 5.242199 9.634623 6.103734 3.854214 6.674236 6.827593 8.410115 7.830774 7.959522 3.413037 3.408761 2.157635 2.159686 1.086772 6.703707 8.433862 8.653958 4.313462 4.322490 2.485766 2.484414 0.000000 6.002395 6.117997 1.009049 4.747641 7.003562 4.476766 4.007865 2.073642 3.316985 2.628665 6.872065 8.325151 8.135155 9.374500 9.295745 4.741097 3.653375 2.452411 5.978371 8.616371 8.327006 10.389977 10.260729 0.000000 5.200502 6.122505 1.009235 4.751882 6.973054 3.997683 4.495152 2.074044 2.621325 3.322547 6.824943 8.288784 8.069794 9.320366 9.228954 5.455436 2.455121 3.648749 5.934781 8.591007 8.251955 10.333938 10.184525 1.681527 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1365325 0.3146712 0.2863137</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-9.95942 -9.95777 -9.91462 -9.91360 -9.90950 -9.89973 -9.89808 -9.89678 -9.89334 -9.89139 -9.18826 -7.01373 -7.00017 -6.99928 -0.99168 -0.85656 -0.82642 -0.77740 -0.76259 -0.69312 -0.67956 -0.67612 -0.64881 -0.57954 -0.56841 -0.54727 -0.53113 -0.49468 -0.48545 -0.47587 -0.44136 -0.42295 -0.41583 -0.40936 -0.39681 -0.39005 -0.38183 -0.37292 -0.36411 -0.35236 -0.32946 -0.32847 -0.31613 -0.31262 -0.29541 -0.28172 -0.26962 -0.26200 -0.22431 -0.22379 -0.19159 -0.18207</array>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.6577 -92.6640 -94.5308</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1052 0.6642 1.6875</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.6264 -8.3798 -10.2466 -4.1052 0.6642 1.6875</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">95.3890 -21.4669 0.9924 22.9141 -11.6052 6.9975 -21.7749 -1.6636 -7.7228 18.4229</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2970.1832 -801.3273 -472.2552 -13.5199 47.4033 65.9838 14.6691 -25.4724 -19.2604 -761.4287 -735.5837 -220.2770 9.3491 -9.6333 61.7392</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>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-0.56137"
                                 y3="0.095244"
                                 z3="-1.301992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.635188"
                                 y3="-0.954278"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="0.702498"
                                 y3="-0.176581"
                                 z3="-0.724187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.728326"
                                 y3="-0.020725"
                                 z3="-0.499258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.452687"
                                 y3="0.822848"
                                 z3="-0.064941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.297472"
                                 y3="-1.444662"
                                 z3="-0.907638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.699821"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="0.583438"
                                 z3="0.411879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.596807"
                                 y3="-1.712431"
                                 z3="-0.44075">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.939374"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.149076"
                                 y3="0.232193"
                                 z3="-0.427417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-4.158499"
                                 y3="-0.215708"
                                 z3="0.916087">
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                           </atom>
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                                 y3="-2.213993"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="3.038275"
                                 y3="-2.703025"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                                 x3="-0.771894"
                                 y3="-0.737491"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.905419"
                                 y3="0.680128"
                                 z3="-2.177734">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.934998"
                                 y3="-0.908052"
                                 z3="2.580943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.087771"
                                 y3="0.506784"
                                 z3="-0.921449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.102004"
                                 y3="-0.290239"
                                 z3="1.466866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.067123"
                                 y3="-1.86244"
                                 z3="0.554704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.175724"
                                 y3="-0.232628"
                                 z3="1.161641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="C12H10ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">209.58749999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10ClNO/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10/h1-8H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,10,7,9,8,5,6,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s1s4;s4;s3;s6s8;s7s8;s5;s5;s11;s12;s13s14;s7;s9;s10;s11;s12;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 3.081649 0.000000 5.224640 5.665023 0.000000 2.798690 1.416018 4.252541 0.000000 3.565126 1.421132 6.541511 2.446178 0.000000 1.819256 2.473080 3.723378 1.412887 3.319501 0.000000 4.104963 2.445837 3.734744 1.412684 3.368950 2.424011 0.000000 4.114809 4.270939 1.394472 2.858069 5.170650 2.447005 2.458072 0.000000 2.780175 3.761888 2.447910 2.463191 4.611441 1.404274 2.822934 1.425708 0.000000 4.625948 3.739453 2.453373 2.455113 4.644574 2.806757 1.406399 1.426562 2.453970 0.000000 3.883201 2.497702 6.369925 2.894119 1.412853 3.538556 3.616487 5.102005 4.608645 4.666294 0.000000 4.443371 2.392630 7.896801 3.698235 1.413054 4.545978 4.597905 6.512289 5.901919 5.940672 2.462136 0.000000 4.954599 3.764230 7.631703 4.306104 2.433592 4.877403 4.972206 6.421638 5.914092 5.991399 1.414000 2.827198 0.000000 5.401134 3.695304 8.934772 4.877800 2.434987 5.644467 5.719033 7.580790 6.960449 7.020590 2.833078 1.410249 2.443243 0.000000 5.627364 4.237440 8.827424 5.130430 2.819035 5.790200 5.882509 7.550850 6.974457 7.050911 2.458214 2.454435 1.413186 1.416230 0.000000 4.955214 2.644703 4.628844 2.156755 3.417574 3.409501 1.094649 3.455119 3.917388 2.179613 3.760007 4.466422 4.995986 5.541840 5.771999 0.000000 2.890893 4.636434 2.702675 3.446544 5.410180 2.166226 3.917400 2.195716 1.094644 3.454247 5.348010 6.651610 6.567227 7.657223 7.629243 5.011712 0.000000 5.721783 4.613348 2.698148 3.443055 5.470376 3.902602 2.170158 2.189144 3.450127 1.095892 5.445001 6.723739 6.699806 7.765482 7.763604 2.510360 4.367634 0.000000 3.728346 2.766065 5.448280 2.587892 2.182877 3.053170 3.126893 4.261383 3.872762 3.927438 1.094371 3.453042 2.184941 3.927442 3.451156 3.467035 4.611346 4.699854 0.000000 4.684348 2.569744 8.233038 3.982940 2.166570 4.845343 4.877722 6.839046 6.222371 6.246275 3.442176 1.094041 3.920933 2.193385 3.456075 4.699539 6.969924 7.019113 4.341321 0.000000 5.537165 4.660247 7.801780 4.968935 3.425061 5.408189 5.511076 6.709472 6.266369 6.354410 2.170567 3.923116 1.095929 3.438659 2.179000 5.583262 6.849926 7.000663 2.505923 5.016792 0.000000 6.236173 4.560974 9.964064 5.833790 3.426716 6.603869 6.676800 8.596515 7.952371 8.013035 3.928793 2.169194 3.438389 1.095726 2.182219 6.434864 8.632087 8.742994 5.023150 2.524076 4.347751 0.000000 6.580831 5.332216 9.790306 6.205310 3.914075 6.822710 6.922735 8.547438 7.972216 8.058122 3.449522 3.446213 2.181016 2.183876 1.095041 6.783163 8.586041 8.737874 4.355383 4.364596 2.513718 2.517835 0.000000 6.146931 6.241777 1.015345 4.850529 7.119050 4.545204 4.064880 2.102747 3.371071 2.667563 6.929182 8.470794 8.170975 9.502125 9.378401 4.791127 3.714820 2.480351 5.996380 8.802971 8.309659 10.531577 10.330295 0.000000 5.300099 6.252298 1.015378 4.854817 7.104181 4.059500 4.559801 2.106426 2.665376 3.377616 6.901869 8.451849 8.130664 9.470642 9.337467 5.521969 2.488987 3.710636 5.971306 8.791441 8.261624 10.498825 10.282421 1.742542 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0714135 0.3033296 0.2734266</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= 174 174 174 174 174 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="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= 6555 NPrTT= 33240 LenC2= 5918 LenP2D= 19683.</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= 178 RedAO= T EigKep= 4.47D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 174 174 174 174 174 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">-1052.17145144358</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.23495316397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063501720384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.36369437412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128741210155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.87868355713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.485010816988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.36714695358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.488463396442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.42396802019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056821066616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.42487194739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000903927196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.42491041818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038470796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.42491677990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006361716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.42518462580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000267845901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.42518464808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.42518494937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000301285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.42518521276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000263396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.42518522272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.42518522359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.42518522371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.42518522372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.42518522371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1052.42518522</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">1.048902819016e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.510846798734e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.390631967493e+03</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=129889714.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115788 IEndB=      115788 NGot=   939524096 MDV=   812501963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501963 LenY=   812469838</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.36786308e+00 -6.53835074e-01 2.52313418e-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">17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019063095 0.044451018 0.006855712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004610468 -0.000427210 -0.007840264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004118332 0.003677180 -0.007829749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020261 -0.002602400 -0.005456410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006579348 0.003959291 -0.012094693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012635968 -0.029683998 -0.006032358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002963151 0.000290266 -0.002303236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011057676 -0.004179274 0.008826073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005798334 -0.004267604 0.001543535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006054229 -0.003470968 0.002152087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005093542 -0.000944210 0.001420229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000661392 -0.000588151 0.002227713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001197442 -0.003071514 0.009538007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010355203 0.002820589 -0.004650434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009524371 -0.000485482 0.005071159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001627116 -0.000355887 -0.001575944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002325191 0.002981645 0.002358617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003175626 -0.004646189 0.000024915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004775673 -0.001496713 0.001785163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001723030 0.001088304 -0.003948618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000039947 -0.001261331 0.003879343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003642431 0.001072008 -0.001780427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005016119 -0.000369716 0.003016297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003189780 -0.011199545 -0.001473413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004368692 0.008709892 0.006286697</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044451018</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008209663</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">-1052.43602983862</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43621754303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187704412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43621768534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43621994926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002263928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43648086166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000260912397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43648089936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43648132221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000422846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43648158922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000267011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43648162855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43648163008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43648163041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43648163041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43648163041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1052.43648163</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">1.048141357661e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.472552706600e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.372026731795e+03</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=129889714.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115788 IEndB=      115788 NGot=   939524096 MDV=   812501963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501963 LenY=   812469838</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=  15931 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="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-100.700703 -18.794982 -14.020250 -9.968407 -9.967272 -9.964910 -9.961811 -9.918330 -9.917416 -9.913690 -9.904037 -9.903271 -9.900819 -9.898588 -9.897033 -9.179559 -7.005543 -6.991601 -6.991014 -0.976587 -0.854574 -0.801535 -0.769654 -0.752944 -0.689414 -0.675837 -0.671941 -0.650637 -0.576271 -0.567117 -0.545312 -0.531138 -0.493691 -0.488078 -0.477639 -0.440826 -0.420568 -0.411801 -0.405972 -0.389595 -0.387909 -0.380059 -0.370629 -0.359787 -0.346926 -0.330740 -0.324490 -0.315050 -0.306724 -0.292867 -0.278668 -0.264758 -0.260493 -0.224251 -0.221820 -0.193135 -0.182162 -0.049238 -0.031941 -0.028932 -0.021696 -0.016977 0.045079 0.078678 0.090635 0.096160 0.106525 0.111784 0.125028 0.138438 0.143330 0.145573 0.151012 0.155393 0.164059 0.169189 0.201879 0.204688 0.224274 0.239460 0.241089 0.255337 0.263059 0.275246 0.284593 0.286877 0.292555 0.306873 0.316054 0.328342 0.339512 0.341168 0.350542 0.351108 0.357840 0.366811 0.375305 0.377306 0.383403 0.383854 0.396977 0.397779 0.413970 0.415317 0.418780 0.423802 0.434140 0.438724 0.445101 0.458580 0.467406 0.486017 0.490397 0.500695 0.507894 0.528872 0.542549 0.584933 0.601145 0.607674 0.618553 0.626599 0.637878 0.647568 0.662369 0.679451 0.685883 0.710455 0.720842 0.740647 0.773173 0.809883 0.822700 0.880391 0.893113 0.897035 0.914011 0.923703 0.929864 0.948766 0.953793 0.978140 1.012042 1.019209 1.039308 1.070278 1.113251 1.132378 1.142167 1.167733 1.175704 1.221639 1.268339 1.292340 1.328807 1.400339 1.442429 1.504113 1.813671 5.889803 5.916302 5.924838 8.856657 22.255696 22.297129 22.513425 22.532024 22.560243 22.569191 22.627982 22.635891 22.675122 22.678786 22.765791 22.774932 31.481403 41.583793 217.765189</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT962.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Dec  6 02:35:16 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl O N C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.029203 -0.286913 -0.648407 0.416101 0.357748 -0.325331 -0.324446 0.456812 -0.411096 -0.394818 -0.345007 -0.393806 -0.219433 -0.192806 -0.261628 0.262239 0.252406 0.232633 0.263930 0.261061 0.227305 0.229694 0.229468 0.292470 0.292622</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="x:label"
                               size="178">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="178">0.74384 1.22401 0.97483 1.00979 1.09099 0.92439 1.80017 1.78488 1.80231 0.22743 0.22882 0.22762 0.89126 0.69472 0.91484 0.90434 0.62711 0.96108 1.13227 0.85941 0.93943 0.91321 0.95814 1.31897 1.17045 0.15939 0.45673 0.38936 1.15901 0.83143 0.80944 0.75761 0.98469 1.00390 1.17002 0.24152 0.25871 0.48763 1.17432 0.81404 0.76019 0.30520 0.78343 0.92159 0.85867 0.02533 -0.15470 0.11521 1.17451 0.81403 0.78034 0.30013 0.80268 0.82792 0.88745 -0.09160 0.16558 -0.02008 1.17448 0.81388 0.74276 0.71335 0.90913 0.77107 0.85938 0.07055 -0.01339 0.21447 1.17439 0.81408 0.75445 0.53096 0.90406 0.90396 0.80817 0.06025 0.12511 0.22990 1.17444 0.81413 0.76911 0.31371 0.82443 0.92505 0.80726 -0.03677 -0.23387 0.09504 1.17427 0.81414 0.74175 0.53295 0.88917 0.90426 0.85357 0.17558 0.11610 0.24310 1.17431 0.81419 0.74388 0.53727 0.89563 0.90676 0.83394 0.15892 0.13144 0.22647 1.17433 0.81414 0.75120 0.50906 0.94014 0.80663 0.88740 0.12419 0.24557 0.08382 1.17434 0.81413 0.75030 0.54154 0.90001 0.80088 0.92801 0.03694 0.23775 0.19185 1.17443 0.81415 0.75634 0.52649 0.90667 0.77245 0.91995 -0.04128 0.23314 0.15314 1.17443 0.81418 0.75748 0.51456 0.92757 0.77094 0.90157 0.09914 0.22648 0.00701 1.17440 0.81421 0.75275 0.52615 0.92541 0.78735 0.89799 0.11258 0.22368 0.04199 0.51119 0.23227 0.51050 0.24162 0.51404 0.26146 0.51224 0.23306 0.51181 0.23414 0.51601 0.26077 0.51605 0.25726 0.51585 0.25798 0.49479 0.19424 0.49470 0.19322</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">Cl O N C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.032414 -0.297341 -0.703976 0.396728 0.359031 -0.255679 -0.305333 0.547469 -0.444904 -0.422798 -0.336493 -0.375748 -0.215467 -0.193365 -0.256495 0.256538 0.247878 0.224494 0.254704 0.254044 0.223219 0.226690 0.226169 0.310970 0.312080</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">1.44382672e+00 -9.80778082e-01 6.57274719e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.6698 -2.4929 1.6706</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7406</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.2307 -92.9173 -93.2565</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7066 5.7976 0.3214</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.2374 -9.4491 -9.7884 -6.7066 5.7976 0.3214</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">87.8782 -32.5735 9.1925 27.4594 -24.9712 35.0363 -15.1936 -6.4248 -3.7900 12.2512</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3126.2539 -855.7788 -474.2594 -74.4157 187.7297 35.0242 13.8286 -3.5724 -19.4225 -773.0313 -718.9952 -229.0380 -23.9935 3.9070 48.2977</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">-1052.4364816</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.056E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.78E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.3025694,-7.0251656,-7.2774039,-4.9862158,4.3103875,0.2389668</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H10Cl1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4438267 -0.9807781 0.6572747</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.72786464"
                        y3="2.47453288"
                        z3="0.17226053">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000191336 -0.000480725 -0.000052091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000237518 0.000037544 0.000044134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000134222 0.000011426 0.000011714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000373933 -0.000361942 0.000013649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000202103 0.000032783 -0.000222229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000500310 0.001042696 0.000102684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000186475 0.000075302 0.000031182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000078255 0.000093273 -0.000035555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000071564 -0.000384841 -0.000063496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000162908 -0.000071140 0.000009431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000022098 -0.000006683 -0.000015114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000144572 0.000015246 0.000095378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000027930 -0.000004897 0.000075231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006060 0.000005486 -0.000099006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000042410 -0.000028689 0.000052446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000021786 0.000026619 -0.000014205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000017649 0.000046419 0.000030756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009241 -0.000004714 0.000004169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000051151 -0.000015862 0.000005910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000034034 0.000001432 -0.000029964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000017552 -0.000012149 0.000005756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000030222 -0.000000341 0.000005496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000036089 0.000000054 -0.000005159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000014218 -0.000052078 0.000002328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002501 0.000035780 0.000046555</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.56136986"
                        y3="0.09524407"
                        z3="-1.30199178"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.6351879"
                        y3="-0.95427756"
                        z3="0.69469963"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.70249763"
                        y3="-0.17658131"
                        z3="-0.72418722"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.72832576"
                        y3="-0.0207254"
                        z3="-0.49925786"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.45268698"
                        y3="0.82284847"
                        z3="-0.06494149"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.29747204"
                        y3="-1.44466152"
                        z3="-0.90763847"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.34546947"
                        y3="-0.69982117"
                        z3="0.2294786"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.75165263"
                        y3="0.58343803"
                        z3="0.4118789"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.59680748"
                        y3="-1.71243128"
                        z3="-0.44075011"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.71459269"
                        y3="-0.46949466"
                        z3="0.8403578"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.9367805"
                        y3="0.3322459"
                        z3="-1.14095079"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.93937383"
                        y3="-0.5630035"
                        z3="1.54075907"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.14907616"
                        y3="0.23219343"
                        z3="-0.42741732"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.15849858"
                        y3="-0.21570829"
                        z3="0.9160866"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.72125406"
                        y3="-2.2139926"
                        z3="-1.43143189"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.30078881"
                        y3="1.38565761"
                        z3="0.91500719"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.03827496"
                        y3="-2.70302467"
                        z3="-0.59826412"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.77189356"
                        y3="-0.73749132"
                        z3="1.32733294"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.90541935"
                        y3="0.68012841"
                        z3="-2.17773381"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.93499828"
                        y3="-0.90805231"
                        z3="2.58094304"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.08777081"
                        y3="0.50678369"
                        z3="-0.92144875"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.10200411"
                        y3="-0.29023863"
                        z3="1.46686565"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.06712277"
                        y3="-1.86243965"
                        z3="0.55470435"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.17572413"
                        y3="-0.23262758"
                        z3="1.16164131"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">209.58749999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H10ClNO/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10/h1-8H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,10,7,9,8,5,6,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s1s4;s4;s3;s6s8;s7s8;s5;s5;s11;s12;s13s14;s7;s9;s10;s11;s12;s13;s14;s15;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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220320</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H10ClNO)]</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="Cl"
                        id="a1"
                        x3="0.72787"
                        y3="2.47453"
                        z3="0.17226"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.56137"
                        y3="0.09524"
                        z3="-1.30199"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.63519"
                        y3="-0.95428"
                        z3="0.6947"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.7025"
                        y3="-0.17658"
                        z3="-0.72419"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.72833"
                        y3="-0.02073"
                        z3="-0.49926"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.45269"
                        y3="0.82285"
                        z3="-0.06494"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.29747"
                        y3="-1.44466"
                        z3="-0.90764"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.34547"
                        y3="-0.69982"
                        z3="0.22948"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.75165"
                        y3="0.58344"
                        z3="0.41188"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.59681"
                        y3="-1.71243"
                        z3="-0.44075"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.71459"
                        y3="-0.4695"
                        z3="0.84036"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.93678"
                        y3="0.33225"
                        z3="-1.14095"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.93937"
                        y3="-0.5630"
                        z3="1.54076"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.14908"
                        y3="0.23219"
                        z3="-0.42742"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.1585"
                        y3="-0.21571"
                        z3="0.91609"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.72125"
                        y3="-2.21399"
                        z3="-1.43143"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.30079"
                        y3="1.38566"
                        z3="0.91501"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.03828"
                        y3="-2.70303"
                        z3="-0.59826"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.77189"
                        y3="-0.73749"
                        z3="1.32733"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.90542"
                        y3="0.68013"
                        z3="-2.17773"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.9350"
                        y3="-0.90805"
                        z3="2.58094"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.08777"
                        y3="0.50678"
                        z3="-0.92145"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.1020"
                        y3="-0.29024"
                        z3="1.46687"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.06712"
                        y3="-1.86244"
                        z3="0.5547"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.17572"
                        y3="-0.23263"
                        z3="1.16164"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
               </bondArray>
               <formula concise="C12H10ClNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">209.58749999999992</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/C12H10ClNO/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10/h1-8H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,10,7,9,8,5,6,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s1s4;s4;s3;s6s8;s7s8;s5;s5;s11;s12;s13s14;s7;s9;s10;s11;s12;s13;s14;s15;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-960.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=000220320-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000220320</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">35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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">3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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">0.001041 0.000187 0.078577 0.022963</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">-7.700729e-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">999.9480979783</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">412</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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="Cl"
                                 id="a1"
                                 x3="0.727865"
                                 y3="2.474533"
                                 z3="0.172261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.56137"
                                 y3="0.095244"
                                 z3="-1.301992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.635188"
                                 y3="-0.954278"
                                 z3="0.6947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.702498"
                                 y3="-0.176581"
                                 z3="-0.724187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.728326"
                                 y3="-0.020725"
                                 z3="-0.499258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.452687"
                                 y3="0.822848"
                                 z3="-0.064941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.297472"
                                 y3="-1.444662"
                                 z3="-0.907638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.345469"
                                 y3="-0.699821"
                                 z3="0.229479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.751653"
                                 y3="0.583438"
                                 z3="0.411879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.596807"
                                 y3="-1.712431"
                                 z3="-0.44075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.714593"
                                 y3="-0.469495"
                                 z3="0.840358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.936781"
                                 y3="0.332246"
                                 z3="-1.140951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.939374"
                                 y3="-0.563003"
                                 z3="1.540759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.149076"
                                 y3="0.232193"
                                 z3="-0.427417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.158499"
                                 y3="-0.215708"
                                 z3="0.916087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.721254"
                                 y3="-2.213993"
                                 z3="-1.431432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.300789"
                                 y3="1.385658"
                                 z3="0.915007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.038275"
                                 y3="-2.703025"
                                 z3="-0.598264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.771894"
                                 y3="-0.737491"
                                 z3="1.327333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.905419"
                                 y3="0.680128"
                                 z3="-2.177734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.934998"
                                 y3="-0.908052"
                                 z3="2.580943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.087771"
                                 y3="0.506784"
                                 z3="-0.921449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.102004"
                                 y3="-0.290239"
                                 z3="1.466866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.067123"
                                 y3="-1.86244"
                                 z3="0.554704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.175724"
                                 y3="-0.232628"
                                 z3="1.161641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="C12H10ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">209.58749999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10ClNO/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10/h1-8H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,10,7,9,8,5,6,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s1s4;s4;s3;s6s8;s7s8;s5;s5;s11;s12;s13s14;s7;s9;s10;s11;s12;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 3.081650 0.000000 5.224640 5.665023 0.000000 2.798690 1.416019 4.252541 0.000000 3.565126 1.421132 6.541511 2.446179 0.000000 1.819257 2.473081 3.723378 1.412886 3.319502 0.000000 4.104963 2.445837 3.734744 1.412685 3.368950 2.424011 0.000000 4.114808 4.270939 1.394473 2.858068 5.170650 2.447004 2.458071 0.000000 2.780175 3.761889 2.447910 2.463191 4.611442 1.404275 2.822934 1.425707 0.000000 4.625948 3.739453 2.453373 2.455113 4.644574 2.806757 1.406398 1.426563 2.453970 0.000000 3.883202 2.497702 6.369925 2.894120 1.412853 3.538556 3.616487 5.102005 4.608646 4.666294 0.000000 4.443371 2.392631 7.896801 3.698236 1.413054 4.545978 4.597906 6.512289 5.901920 5.940672 2.462137 0.000000 4.954599 3.764230 7.631704 4.306104 2.433592 4.877403 4.972206 6.421637 5.914092 5.991399 1.413999 2.827198 0.000000 5.401135 3.695304 8.934772 4.877801 2.434986 5.644467 5.719033 7.580789 6.960449 7.020590 2.833077 1.410248 2.443242 0.000000 5.627364 4.237441 8.827425 5.130431 2.819035 5.790201 5.882510 7.550850 6.974458 7.050911 2.458215 2.454436 1.413186 1.416230 0.000000 4.955215 2.644703 4.628844 2.156756 3.417574 3.409501 1.094649 3.455119 3.917389 2.179613 3.760007 4.466423 4.995987 5.541840 5.771999 0.000000 2.890892 4.636435 2.702676 3.446544 5.410181 2.166226 3.917400 2.195716 1.094644 3.454247 5.348011 6.651610 6.567228 7.657224 7.629243 5.011713 0.000000 5.721784 4.613349 2.698148 3.443055 5.470377 3.902602 2.170158 2.189144 3.450128 1.095893 5.445002 6.723740 6.699806 7.765482 7.763605 2.510360 4.367635 0.000000 3.728346 2.766065 5.448280 2.587892 2.182877 3.053170 3.126893 4.261382 3.872763 3.927438 1.094371 3.453042 2.184941 3.927441 3.451155 3.467035 4.611347 4.699855 0.000000 4.684348 2.569743 8.233038 3.982940 2.166570 4.845343 4.877722 6.839045 6.222372 6.246274 3.442176 1.094040 3.920933 2.193385 3.456076 4.699538 6.969924 7.019113 4.341321 0.000000 5.537165 4.660246 7.801780 4.968935 3.425061 5.408188 5.511075 6.709472 6.266369 6.354410 2.170566 3.923116 1.095929 3.438659 2.179000 5.583262 6.849926 7.000663 2.505923 5.016792 0.000000 6.236173 4.560974 9.964064 5.833791 3.426716 6.603870 6.676800 8.596515 7.952371 8.013035 3.928793 2.169194 3.438389 1.095726 2.182219 6.434865 8.632087 8.742994 5.023150 2.524076 4.347751 0.000000 6.580831 5.332216 9.790306 6.205310 3.914075 6.822710 6.922735 8.547437 7.972217 8.058121 3.449521 3.446214 2.181016 2.183876 1.095041 6.783163 8.586042 8.737874 4.355382 4.364597 2.513717 2.517836 0.000000 6.146931 6.241777 1.015345 4.850529 7.119050 4.545204 4.064880 2.102747 3.371071 2.667563 6.929182 8.470795 8.170975 9.502125 9.378402 4.791128 3.714821 2.480351 5.996381 8.802971 8.309660 10.531577 10.330295 0.000000 5.300098 6.252298 1.015378 4.854816 7.104181 4.059500 4.559800 2.106426 2.665376 3.377616 6.901869 8.451849 8.130664 9.470642 9.337468 5.521969 2.488988 3.710635 5.971306 8.791440 8.261624 10.498825 10.282421 1.742542 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H10ClNO</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="Cl"
                                 id="a1"
                                 x3="0.497517"
                                 y3="2.432185"
                                 z3="0.099585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.639693"
                                 y3="-0.075745"
                                 z3="-1.283746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.630031"
                                 y3="-0.708289"
                                 z3="0.696756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.643754"
                                 y3="-0.243042"
                                 z3="-0.70939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.790346"
                                 y3="-0.242743"
                                 z3="-0.466601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.329899"
                                 y3="0.82571"
                                 z3="-0.090341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.32121"
                                 y3="-1.473883"
                                 z3="-0.85691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.322778"
                                 y3="-0.556295"
                                 z3="0.235733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.645451"
                                 y3="0.689725"
                                 z3="0.381695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.638962"
                                 y3="-1.638454"
                                 z3="-0.393876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.736743"
                                 y3="-0.64477"
                                 z3="0.886786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.024423"
                                 y3="0.007054"
                                 z3="-1.107988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.947343"
                                 y3="-0.796643"
                                 z3="1.601472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.22203"
                                 y3="-0.150073"
                                 z3="-0.380081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.19156"
                                 y3="-0.552653"
                                 z3="0.977383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.794169"
                                 y3="-2.297036"
                                 z3="-1.349764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.143112"
                                 y3="1.543175"
                                 z3="0.853076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.144813"
                                 y3="-2.601989"
                                 z3="-0.523092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.774649"
                                 y3="-0.832755"
                                 z3="1.37329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.024051"
                                 y3="0.321567"
                                 z3="-2.155846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.912223"
                                 y3="-1.105827"
                                 z3="2.652297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.180622"
                                 y3="0.044521"
                                 z3="-0.873891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.123891"
                                 y3="-0.671765"
                                 z3="1.539242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.12096"
                                 y3="-1.589677"
                                 z3="0.582443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.124259"
                                 y3="0.063038"
                                 z3="1.134689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="C12H10ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">209.58749999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10ClNO/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10/h1-8H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,10,7,9,8,5,6,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s1s4;s4;s3;s6s8;s7s8;s5;s5;s11;s12;s13s14;s7;s9;s10;s11;s12;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0714134 0.3033296 0.2734266</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= 6555 NPrTT= 33240 LenC2= 5918 LenP2D= 19683.</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= 178 RedAO= T EigKep= 4.47D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 175 175 175 175 175 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">-1052.20289207741</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.25772007329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054827995879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.37835884925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120638775965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.89351435890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.484844490355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.37802230465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.484507945751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43548095569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057458651035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43625537562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000774419932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43630188680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046511179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43630720548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005318684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43649182966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000184624182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43649193101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43649215292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000221907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43649237662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43649238769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43649238880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43649238883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.43649238884</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">-1052.43649238885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-1052.43649239</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">1.048141295735e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.472552480962e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.372026594859e+03</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=129890006.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116080 IEndB=      116080 NGot=   939524096 MDV=   812501671</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501671 LenY=   812469546</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=  15931 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= 939523664 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=129781475.</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= 15931 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= 8.84D-15 1.28D-09 XBig12= 4.29D+02 1.21D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 8.84D-15 1.28D-09 XBig12= 7.16D+01 1.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 8.84D-15 1.28D-09 XBig12= 3.71D-01 1.06D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 8.84D-15 1.28D-09 XBig12= 2.12D-04 1.57D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 8.84D-15 1.28D-09 XBig12= 4.93D-08 2.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 8.84D-15 1.28D-09 XBig12= 4.58D-12 2.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.84D-15 1.28D-09 XBig12= 1.16D-15 3.84D-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 375 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 148.52 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">218.387 -15.716 119.216 11.665 0.532 107.942</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">379.099 -37.554 229.031 36.827 -0.429 220.898</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">PT1181.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Dec  6 02:40:16 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-100.70071 -18.79497 -14.02025 -9.96841 -9.96727 -9.96491 -9.96181 -9.91834 -9.91741 -9.91369 -9.90404 -9.90327 -9.90082 -9.89859 -9.89703 -9.17957 -7.00555 -6.99161 -6.99102 -0.97658 -0.85458 -0.80154 -0.76965 -0.75295 -0.68941 -0.67584 -0.67194 -0.65064 -0.57627 -0.56712 -0.54531 -0.53114 -0.49369 -0.48808 -0.47764 -0.44083 -0.42057 -0.41180 -0.40597 -0.38959 -0.38791 -0.38006 -0.37063 -0.35979 -0.34692 -0.33074 -0.32449 -0.31505 -0.30672 -0.29287 -0.27866 -0.26476 -0.26049 -0.22425 -0.22182 -0.19313 -0.18216</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.04924 -0.03194 -0.02893 -0.02169 -0.01698 0.04508 0.07868 0.09063 0.09616 0.10653 0.11178 0.12503 0.13844 0.14333 0.14557 0.15100 0.15539 0.16406 0.16918 0.20188 0.20470 0.22428 0.23946 0.24108 0.25534 0.26306 0.27525 0.28460 0.28687 0.29254 0.30688 0.31606 0.32834 0.33952 0.34116 0.35054 0.35110 0.35784 0.36681 0.37531 0.37729 0.38342 0.38387 0.39697 0.39778 0.41396 0.41530 0.41879 0.42380 0.43415 0.43873 0.44511 0.45858 0.46741 0.48604 0.49039 0.50069 0.50789 0.52888 0.54256 0.58493 0.60114 0.60767 0.61855 0.62661 0.63787 0.64757 0.66233 0.67942 0.68587 0.71046 0.72084 0.74063 0.77315 0.80987 0.82268 0.88039 0.89311 0.89703 0.91402 0.92370 0.92986 0.94877 0.95379 0.97814 1.01204 1.01919 1.03930 1.07028 1.11325 1.13237 1.14218 1.16773 1.17570 1.22164 1.26835 1.29234 1.32881 1.40033 1.44243 1.50411 1.81368 5.88981 5.91631 5.92484 8.85666 22.25569 22.29713 22.51343 22.53202 22.56024 22.56919 22.62798 22.63589 22.67512 22.67878 22.76579 22.77493 31.48140 41.58380 217.76518</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">Cl O N C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.032450 -0.297359 -0.704012 0.396807 0.359149 -0.255724 -0.305416 0.547513 -0.444919 -0.422790 -0.336611 -0.375725 -0.215463 -0.193360 -0.256481 0.256576 0.247909 0.224468 0.254710 0.254036 0.223221 0.226693 0.226163 0.310977 0.312087</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.032450 -0.297359 -0.080948 0.396807 0.359149 -0.255724 -0.048839 0.547513 -0.197010 -0.198322 -0.081901 -0.121689 0.007759 0.033333 -0.030318</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">1.51121126e+00 -8.59636424e-01 6.75289277e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.18387401e+02 -1.57161304e+01 1.19216177e+02 1.16645847e+01 5.32119505e-01 1.07941616e+02</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">-6.0670 -0.0009 -0.0003 -0.0003 3.2882 9.1901 22.7232 36.1588 53.4244</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">22.6802 35.9573 53.4170 136.8826 171.3748 186.1418 220.5899 279.1804 306.6713 334.2740 355.7143 371.4087 404.4661 411.0308 442.8204 485.9452 497.9248 517.9431 541.0845 604.7707 610.4144 675.0517 690.4311 695.5435 735.9090 756.0082 810.4075 830.3247 831.4901 842.8259 886.3467 897.4057 937.0101 964.6848 982.4536 985.0723 1015.9224 1019.8570 1031.8263 1078.0808 1135.8632 1159.0471 1168.5777 1185.5188 1210.8096 1246.7770 1308.7730 1323.0389 1371.3071 1388.5669 1427.5911 1442.6422 1469.7939 1495.6211 1567.4489 1597.0299 1608.6609 1628.7023 1645.2516 3128.3105 3133.7264 3137.8316 3153.6653 3155.2273 3164.4596 3164.8835 3173.6520 3570.4237 3710.0273</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">7.6048 4.0777 5.0069 5.0115 6.4252 5.1271 5.7541 6.8682 5.0311 4.1659 1.0794 1.2977 5.5388 2.9335 2.8886 3.7296 3.7245 7.4198 8.1535 3.4983 5.4987 7.1768 2.2454 3.8216 4.4554 1.5653 1.5461 1.2922 4.9009 1.6969 5.7080 1.4403 1.3585 1.3614 1.3314 5.5016 2.8849 2.1247 1.5017 1.4934 1.2690 1.5780 1.0942 1.6497 2.2516 1.6186 1.3252 3.2927 5.4521 9.1020 3.9347 2.3347 2.2657 3.6493 7.6255 6.5649 6.3000 3.4748 1.3966 1.0847 1.0890 1.0892 1.0921 1.0928 1.0961 1.0960 1.1000 1.0450 1.1041</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0023 0.0031 0.0084 0.0553 0.1112 0.1047 0.1650 0.3154 0.2788 0.2743 0.0805 0.1055 0.5339 0.2920 0.3337 0.5189 0.5441 1.1728 1.4065 0.7539 1.2072 1.9269 0.6307 1.0893 1.4216 0.5271 0.5983 0.5249 1.9964 0.7102 2.6421 0.6834 0.7028 0.7465 0.7571 3.1454 1.7543 1.3020 0.9420 1.0227 0.9646 1.2490 0.8804 1.3661 1.9449 1.4824 1.3374 3.3958 6.0406 10.3400 4.7246 2.8629 2.8838 4.8095 11.0384 9.8652 9.6055 5.4307 2.2274 6.2544 6.3009 6.3185 6.3997 6.4098 6.4667 6.4681 6.5277 7.8491 8.9540</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">1.3878 0.3872 1.6146 0.0622 0.4433 3.9654 0.8494 0.4701 0.9443 8.0377 11.1074 300.8220 1.3169 0.0424 4.8340 18.5018 1.2461 1.3627 1.0632 5.0859 2.5702 6.3155 24.6492 0.0369 5.6795 85.9287 33.0160 2.6260 62.6504 50.6781 17.0965 7.6883 0.2485 0.1906 0.3034 0.6177 24.4530 22.4461 1.5670 10.8070 6.8311 49.8927 5.2312 4.1939 332.7907 24.2811 1.0900 8.1416 17.6278 4.1830 1.4641 1.6611 193.7409 229.2926 24.2975 33.8043 39.3764 50.9913 275.5219 1.7226 17.5869 14.0732 8.6992 27.7382 16.2782 4.9826 9.1106 90.9333 23.5932</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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</module>
