<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000081488</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.9575"
                        y3="-2.0325"
                        z3="-0.0054"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.0810"
                        y3="1.4474"
                        z3="-0.0161"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.9421"
                        y3="-0.6056"
                        z3="0.0008"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.3402"
                        y3="-0.6087"
                        z3="0.0014"/>
                  <atom elementType="C" id="a5" x3="4.6198" y3="0.2247" z3="0.0031"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4183"
                        y3="-0.2152"
                        z3="0.0012"/>
                  <atom elementType="C" id="a7" x3="2.0622" y3="0.2212" z3="0.0025"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.0809"
                        y3="0.5479"
                        z3="0.0017"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.8763"
                        y3="-0.6348"
                        z3="0.0023"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4023"
                        y3="-1.1898"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.7366"
                        y3="1.1326"
                        z3="0.0033"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.7432"
                        y3="-0.8055"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.0775"
                        y3="1.5170"
                        z3="0.0035"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.5053"
                        y3="1.0011"
                        z3="0.0029"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.3235"
                        y3="-1.2570"
                        z3="0.8861"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.3238"
                        y3="-1.2544"
                        z3="-0.8853"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.6337"
                        y3="0.8811"
                        z3="-0.8753"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.6327"
                        y3="0.8789"
                        z3="0.8832"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.1031"
                        y3="-1.6106"
                        z3="0.0029"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.9115"
                        y3="-1.2759"
                        z3="0.8888"/>
                  <atom elementType="H"
                        id="a21"
                        x3="6.7691"
                        y3="-0.0018"
                        z3="0.0037"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.9122"
                        y3="-1.2733"
                        z3="-0.8860"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.1335"
                        y3="-2.2435"
                        z3="-0.0030"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.0202"
                        y3="1.9406"
                        z3="0.0066"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.3229"
                        y3="2.5759"
                        z3="0.0056"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.0241"
                        y3="0.6419"
                        z3="-0.8920"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.0238"
                        y3="0.6379"
                        z3="0.8964"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.5860"
                        y3="2.0937"
                        z3="0.0054"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 Cl 1 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">197.57679999999993</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/C11H14ClNO/c1-3-4-11(14)13-9-6-5-8(2)10(12)7-9/h5-7,13H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,5,4,13,11,10,8,6,12,7,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:28ClO1NCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;;s5;s6;s6;s1s8s10;s8s11;s8;s4;s4;s5;s5;s3;s9;s9;s9;s10;s11;s13;s14;s14;s14;/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-4269.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=000081488.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000081488</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 11 11 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">12 7 6 7 19 5 7 15 16 9 17 18 10 11 12 13 14 20 21 22 12 23 13 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.7263 1.2265 1.4153 1.3922 1.0178 1.5271 1.5238 1.0969 1.097 1.5223 1.0966 1.0967 1.385 1.3849 1.3949 1.395 1.4948 1.0946 1.0944 1.0946 1.3949 1.0874 1.3949 1.0799 1.087 1.095 1.095 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">6 6 7 5 5 5 7 7 15 4 4 4 9 9 17 3 3 10 2 2 3 12 12 13 5 5 5 20 20 21 6 6 12 6 6 13 1 1 8 8 8 11 8 8 8 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">7 19 19 7 15 16 15 16 16 9 17 18 17 18 18 10 11 11 3 4 4 13 14 14 20 21 22 21 22 22 12 23 23 13 24 24 8 10 10 11 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">127.555 115.1134 117.3312 113.9252 109.5363 109.5516 107.9704 107.9753 107.6862 112.5501 109.657 109.6519 109.09 109.1174 106.5946 119.2628 119.2998 121.4374 127.3048 122.1154 110.5684 119.9935 121.6598 118.3467 110.9035 110.2893 110.9067 108.1489 108.3343 108.1603 119.2827 120.4141 120.3032 119.2838 125.1512 115.5649 121.2878 118.7095 120.0026 120.0 120.9559 119.0441 110.5714 110.5672 111.8737 109.4939 107.1042 107.0998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">7 7 19 19 6 6 19 19 7 7 7 15 15 15 16 16 16 5 5 15 15 16 16 4 4 4 17 17 17 18 18 18 3 3 11 11 3 3 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 6 6 23 23 6 6 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">10 11 10 11 2 4 2 4 9 17 18 9 17 18 9 17 18 2 3 2 3 2 3 20 21 22 20 21 22 20 21 22 12 23 12 23 13 24 13 24 1 10 1 10 11 25 11 25 26 27 28 26 27 28 1 8 1 8 8 25 8 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">179.9968 0.0102 -0.2421 179.7713 -1.22 179.9962 179.0235 0.2397 179.9855 -58.3888 58.3286 58.9498 -179.4245 -62.7071 -58.9612 62.6645 179.3819 1.14 179.9979 123.0444 -58.0977 -120.7875 58.0704 -60.211 -179.9923 60.2101 177.8416 58.0603 -61.7373 61.7492 -58.0321 -177.8297 179.9997 -0.0209 -0.014 179.9654 179.9909 -0.1228 0.0046 179.8909 -179.8938 -0.0047 0.1426 -179.9683 -0.0048 -179.9722 179.96 -0.0074 -60.7625 60.6719 179.9506 119.2734 -119.2922 -0.0136 179.9059 0.014 -0.0736 -179.9655 0.0049 179.9729 -179.8921 0.076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">148</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6786 NPrTT= 33746 LenC2= 5938 LenP2D= 19474.</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= 176 RedAO= T EigKep= 4.39D-04 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 148</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="78">0.00407 0.00443 0.00470 0.00835 0.01488 0.01592 0.01633 0.01796 0.02031 0.02156 0.02156 0.02157 0.02180 0.02216 0.02229 0.02273 0.03568 0.03619 0.04215 0.04878 0.05337 0.05526 0.05576 0.07094 0.07238 0.08293 0.09336 0.12168 0.12986 0.13265 0.15343 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16056 0.16112 0.16446 0.21417 0.21972 0.22534 0.22983 0.24100 0.24646 0.24983 0.25016 0.25478 0.27398 0.29706 0.30105 0.30807 0.33529 0.34034 0.34040 0.34053 0.34115 0.34212 0.34239 0.34261 0.34290 0.34302 0.34746 0.35128 0.35292 0.35912 0.38758 0.41941 0.43109 0.44590 0.44903 0.45871 0.46233 0.47808 0.49411 0.55431 0.87705</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.41184423D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00084454 0.00000049</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000065 0.00000053</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="138">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="138">3.46327 2.39039 2.68926 2.64625 1.93365 2.91280 2.90590 2.09804 2.09811 2.91523 2.08865 2.08881 2.68495 2.68313 2.67437 2.68263 2.86108 2.09143 2.08785 2.09143 2.65153 2.07056 2.66410 2.06107 2.07144 2.08933 2.08932 2.08375 2.24833 2.01390 2.02095 1.96918 1.91471 1.91422 1.90406 1.90282 1.85533 1.95476 1.90306 1.90341 1.92611 1.92582 1.84739 2.04698 2.15550 2.08071 2.15413 2.15239 1.97667 2.01551 2.14257 2.12511 1.94368 1.93660 1.94355 1.87871 1.87962 1.87871 2.08354 2.10930 2.09034 2.08118 2.08423 2.11777 2.08153 2.04660 2.15505 2.15038 2.06169 2.07111 1.94415 1.94415 1.93254 1.86079 1.88973 1.88975 3.14025 -0.00150 -0.00072 3.14071 0.00101 -3.13986 -3.14121 0.00111 -3.13904 -1.00217 1.00740 1.01741 -3.12891 -1.11934 -1.01425 1.12261 3.13218 0.01358 -3.12874 2.14631 -0.99600 -2.11763 1.02324 -1.04879 -3.14127 1.04952 3.11070 1.01822 -1.07417 1.07514 -1.01734 -3.10973 3.14142 -0.00021 -0.00002 3.14153 -3.14139 0.00017 0.00004 -3.14159 -3.14159 -0.00001 0.00001 3.14159 0.00003 -3.14158 -3.14156 0.00001 -1.03803 1.03716 3.14117 2.10356 -2.10443 -0.00042 3.14158 0.00000 0.00003 -3.14155 -0.00005 3.14156 3.14158 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="138">0.00005 -0.00006 0.00004 0.00007 0.00001 0.00001 0.00006 0.00002 0.00003 0.00005 0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00006 0.00002 0.00002 0.00003 0.00002 0.00005 0.00002 0.00004 0.00001 0.00000 0.00002 0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="138">0.00003 -0.00004 0.00004 0.00001 0.00002 0.00001 -0.00002 0.00004 0.00004 -0.00001 0.00003 0.00003 -0.00003 0.00000 -0.00002 0.00007 0.00002 0.00002 0.00002 0.00002 0.00007 0.00002 0.00007 0.00002 -0.00001 0.00001 0.00001 0.00005 0.00005 -0.00002 -0.00003 -0.00005 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00007 0.00006 0.00006 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00011 0.00001 -0.00011 0.00002 0.00004 -0.00006 0.00002 -0.00006 0.00002 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00014 -0.00015 0.00003 -0.00005 0.00002 -0.00006 0.00004 0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00007 0.00007 0.00007 0.00007 0.00007 0.00004 0.00010 0.00006 0.00003 0.00009 0.00005 0.00002 0.00007 0.00015 0.00015 0.00017 0.00017 0.00017 0.00017 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00007 0.00002 0.00006 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00005 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="138">0.00021 -0.00005 0.00004 0.00013 0.00000 0.00003 0.00023 0.00002 0.00004 0.00017 0.00001 0.00003 -0.00004 0.00002 -0.00010 0.00009 0.00001 0.00003 0.00007 0.00003 0.00004 0.00001 0.00003 0.00001 0.00001 0.00003 0.00003 0.00006 0.00002 0.00004 -0.00006 0.00001 -0.00001 -0.00003 0.00009 -0.00004 -0.00001 0.00007 -0.00006 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00009 0.00007 0.00001 -0.00005 0.00006 -0.00001 -0.00001 0.00013 -0.00004 -0.00003 -0.00004 -0.00002 -0.00004 0.00011 -0.00007 -0.00002 0.00008 -0.00005 0.00001 -0.00009 0.00008 0.00001 -0.00005 0.00004 0.00000 0.00001 -0.00011 -0.00003 0.00006 0.00006 -0.00025 -0.00027 -0.00016 -0.00018 0.00010 0.00018 0.00001 0.00009 0.00033 0.00037 0.00031 0.00022 0.00026 0.00020 0.00025 0.00029 0.00023 0.00149 0.00142 0.00154 0.00147 0.00156 0.00149 0.00009 0.00004 0.00000 0.00009 0.00004 0.00001 0.00012 0.00007 0.00004 0.00000 -0.00005 0.00002 -0.00003 0.00001 -0.00007 -0.00001 -0.00009 0.00004 0.00004 0.00005 0.00004 -0.00003 0.00006 -0.00004 0.00005 -0.00002 -0.00004 -0.00003 -0.00001 -0.00004 -0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00002 -0.00007 0.00010 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="138">0.00025 -0.00010 0.00009 0.00014 0.00003 0.00004 0.00021 0.00006 0.00007 0.00015 0.00004 0.00006 -0.00007 0.00002 -0.00012 0.00016 0.00003 0.00006 0.00009 0.00005 0.00011 0.00003 0.00010 0.00002 0.00000 0.00005 0.00005 0.00011 0.00008 0.00002 -0.00009 -0.00004 0.00002 -0.00002 0.00011 -0.00004 -0.00002 0.00001 0.00000 0.00006 0.00000 -0.00004 -0.00003 -0.00002 -0.00005 0.00006 0.00002 0.00008 -0.00010 -0.00003 0.00010 -0.00007 0.00002 0.00008 -0.00002 -0.00002 -0.00004 -0.00002 -0.00007 0.00012 -0.00005 -0.00001 0.00021 -0.00021 0.00003 -0.00013 0.00010 -0.00005 0.00000 0.00005 0.00003 0.00004 -0.00012 -0.00001 0.00003 0.00003 -0.00025 -0.00027 -0.00015 -0.00017 0.00018 0.00025 0.00008 0.00015 0.00040 0.00041 0.00041 0.00028 0.00029 0.00029 0.00030 0.00031 0.00031 0.00164 0.00157 0.00171 0.00164 0.00173 0.00166 0.00008 0.00004 0.00003 0.00007 0.00003 0.00002 0.00013 0.00009 0.00008 -0.00003 -0.00006 0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00003 0.00003 0.00003 -0.00003 0.00003 -0.00003 0.00004 -0.00005 -0.00001 -0.00003 -0.00005 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00005 0.00005 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="138">3.46352 2.39029 2.68935 2.64639 1.93368 2.91284 2.90611 2.09809 2.09819 2.91538 2.08868 2.08887 2.68488 2.68315 2.67425 2.68279 2.86111 2.09148 2.08794 2.09148 2.65164 2.07059 2.66420 2.06110 2.07144 2.08938 2.08937 2.08386 2.24841 2.01392 2.02085 1.96914 1.91473 1.91419 1.90417 1.90277 1.85531 1.95477 1.90307 1.90346 1.92611 1.92578 1.84736 2.04697 2.15545 2.08077 2.15415 2.15247 1.97657 2.01547 2.14267 2.12505 1.94369 1.93668 1.94353 1.87869 1.87958 1.87870 2.08347 2.10942 2.09029 2.08117 2.08445 2.11757 2.08156 2.04647 2.15515 2.15034 2.06168 2.07116 1.94418 1.94419 1.93242 1.86079 1.88976 1.88978 3.14000 -0.00178 -0.00087 3.14054 0.00119 -3.13961 -3.14113 0.00126 -3.13864 -1.00176 1.00781 1.01769 -3.12862 -1.11905 -1.01395 1.12292 3.13249 0.01522 -3.12717 2.14802 -0.99437 -2.11590 1.02490 -1.04871 -3.14123 1.04955 3.11077 1.01826 -1.07415 1.07527 -1.01724 -3.10965 3.14139 -0.00027 -0.00002 3.14150 -3.14135 0.00016 0.00005 3.14157 -3.14155 0.00003 0.00004 -3.14157 0.00000 -3.14155 -3.14159 0.00005 -1.03808 1.03715 3.14115 2.10351 -2.10444 -0.00045 3.14156 -0.00002 0.00004 -3.14154 -0.00004 3.14151 -3.14155 -0.00001</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">0.000067 0.000018 0.002981 0.000845</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">-9.392124e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 11 11 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">12 7 6 7 19 5 7 15 16 9 17 18 10 11 12 13 14 20 21 22 12 23 13 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.8327 1.2649 1.4231 1.4003 1.0232 1.5414 1.5377 1.1102 1.1103 1.5427 1.1053 1.1054 1.4208 1.4199 1.4152 1.4196 1.514 1.1067 1.1048 1.1067 1.4031 1.0957 1.4098 1.0907 1.0962 1.1056 1.1056 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">6 6 7 5 5 5 7 7 15 4 4 4 9 9 17 3 3 10 2 2 3 12 12 13 5 5 5 20 20 21 6 6 12 6 6 13 1 1 8 8 8 11 8 8 8 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">7 19 19 7 15 16 15 16 16 9 17 18 17 18 18 10 11 11 3 4 4 13 14 14 20 21 22 21 22 22 12 23 23 13 24 24 8 10 10 11 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">128.8199 115.3882 115.7919 112.8257 109.7049 109.6765 109.0945 109.0234 106.3024 111.9995 109.0374 109.0572 110.3578 110.3416 105.8477 117.2834 123.501 119.2156 123.4225 123.3227 113.2548 115.48 122.76 121.76 111.3644 110.9592 111.3571 107.6424 107.6942 107.6424 119.3783 120.8538 119.7678 119.2427 119.4177 121.3396 119.2631 117.2615 123.4754 123.2079 118.1261 118.666 111.3918 111.3916 110.7262 106.6156 108.2733 108.2747</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">7 7 19 19 6 6 19 19 7 7 7 15 15 15 16 16 16 5 5 15 15 16 16 4 4 4 17 17 17 18 18 18 3 3 11 11 3 3 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 6 6 23 23 6 6 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">10 11 10 11 2 4 2 4 9 17 18 9 17 18 9 17 18 2 3 2 3 2 3 20 21 22 20 21 22 20 21 22 12 23 12 23 13 24 13 24 1 10 1 10 11 25 11 25 26 27 28 26 27 28 1 8 1 8 8 25 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">179.923 -0.0861 -0.0412 179.9496 0.0578 -179.9006 -179.9781 0.0635 -179.8538 -57.4204 57.7195 58.2934 -179.2732 -64.1333 -58.1125 64.3209 179.4608 0.7781 -179.2634 122.9746 -57.0669 -121.3313 58.6272 -60.0914 -179.9815 60.1333 178.23 58.3399 -61.5453 61.6009 -58.2892 -178.1743 179.9901 -0.0121 -0.0012 179.9966 -179.9882 0.0095 0.0025 180.0002 -179.9996 -0.0003 0.0005 -180.0002 0.0017 -179.9993 -179.9984 0.0006 -59.4749 59.425 179.9759 120.5253 -120.5749 -0.024 179.9994 0.0001 0.0015 -179.9978 -0.0029 179.9982 -180.0005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.9575"
                                 y3="-2.0325"
                                 z3="-0.0054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.0810"
                                 y3="1.4474"
                                 z3="-0.0161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.9421"
                                 y3="-0.6056"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.3402"
                                 y3="-0.6087"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="4.6198" y3="0.2247" z3="0.0031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.4183"
                                 y3="-0.2152"
                                 z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.0622" y3="0.2212" z3="0.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.0809"
                                 y3="0.5479"
                                 z3="0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.8763"
                                 y3="-0.6348"
                                 z3="0.0023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.4023"
                                 y3="-1.1898"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.7366"
                                 y3="1.1326"
                                 z3="0.0033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.7432"
                                 y3="-0.8055"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.0775"
                                 y3="1.5170"
                                 z3="0.0035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.5053"
                                 y3="1.0011"
                                 z3="0.0029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.3235"
                                 y3="-1.2570"
                                 z3="0.8861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.3238"
                                 y3="-1.2544"
                                 z3="-0.8853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.6337"
                                 y3="0.8811"
                                 z3="-0.8753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.6327"
                                 y3="0.8789"
                                 z3="0.8832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.1031"
                                 y3="-1.6106"
                                 z3="0.0029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.9115"
                                 y3="-1.2759"
                                 z3="0.8888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.7691"
                                 y3="-0.0018"
                                 z3="0.0037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.9122"
                                 y3="-1.2733"
                                 z3="-0.8860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.1335"
                                 y3="-2.2435"
                                 z3="-0.0030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.0202"
                                 y3="1.9406"
                                 z3="0.0066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.3229"
                                 y3="2.5759"
                                 z3="0.0056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.0241"
                                 y3="0.6419"
                                 z3="-0.8920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.0238"
                                 y3="0.6379"
                                 z3="0.8964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.5860"
                                 y3="2.0937"
                                 z3="0.0054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">197.57679999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14ClNO/c1-3-4-11(14)13-9-6-5-8(2)10(12)7-9/h5-7,13H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,5,4,13,11,10,8,6,12,7,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:28ClO1NCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;;s5;s6;s6;s1s8s10;s8s11;s8;s4;s4;s5;s5;s3;s9;s9;s9;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.969455 0.000000 5.103152 2.347805 0.000000 7.435299 2.411107 2.398102 0.000000 8.869335 2.817955 3.770263 1.527067 0.000000 3.978512 3.001839 1.415309 3.779043 5.057269 0.000000 6.427753 1.226485 1.392202 1.523817 2.557602 2.518596 0.000000 2.725242 5.239716 4.185104 6.524435 7.707480 2.769794 5.153466 0.000000 9.932635 4.328995 4.934287 2.536234 1.522345 6.308570 3.908976 9.034944 0.000000 2.690578 4.369032 2.416093 4.777969 6.185993 1.384957 3.740814 2.416052 7.299730 0.000000 4.515765 2.835198 2.416481 4.433106 5.432799 1.384877 2.943456 2.416117 6.845009 2.415929 0.000000 1.726290 5.324351 3.690718 6.086583 7.434722 2.398670 4.913857 1.394897 8.621191 1.394883 2.789747 0.000000 4.016644 4.159129 3.690992 5.819801 6.820841 2.398639 4.337766 1.394980 8.239732 2.789745 1.394911 2.416025 0.000000 3.082675 6.601431 5.679406 8.008953 9.158070 4.264148 6.613645 1.494760 10.509700 3.798508 3.770994 2.523650 2.482008 0.000000 7.376255 3.109912 2.622812 1.096935 2.157665 3.983649 2.134643 6.712389 2.772187 4.808773 4.793113 6.147730 6.135541 8.195680 0.000000 7.375432 3.098352 2.622710 1.097012 2.157917 3.983608 2.134764 6.712320 2.772543 4.808590 4.793144 6.147605 6.135525 8.195791 1.771402 0.000000 9.113425 2.752308 4.075014 2.158993 1.096650 5.243361 2.796178 7.771435 2.147601 6.441015 5.447505 7.617659 6.798299 9.181882 3.064413 2.505254 0.000000 9.113583 2.764617 4.074665 2.158954 1.096686 5.242860 2.795652 7.770858 2.147979 6.440668 5.446831 7.617208 6.797634 9.181117 2.505211 3.064601 1.758502 0.000000 5.078163 3.210610 1.017816 2.451208 3.966800 2.064413 2.067695 4.707970 4.871922 2.540495 3.302975 3.929659 4.460728 6.186690 2.415626 2.418116 4.409642 4.408017 0.000000 9.938269 4.786224 5.092424 2.800753 2.169044 6.479142 4.224210 9.218267 1.094591 7.368207 7.126164 8.712966 8.509299 10.699499 2.588070 3.137528 3.065529 2.505698 4.900771 0.000000 10.917132 4.907021 5.858200 3.482196 2.161202 7.190568 4.712180 9.865327 1.094433 8.257308 7.590942 9.546193 8.976028 11.318918 3.771779 3.772190 2.472263 2.472521 5.889974 1.772628 0.000000 9.937948 4.778810 5.092556 2.800778 2.169055 6.479346 4.224389 9.218494 1.094554 7.368342 7.126412 8.713155 8.509541 10.699876 3.137192 2.588469 2.505218 3.065804 4.902179 1.774802 1.772726 0.000000 2.831873 4.894479 2.644021 4.763043 6.260392 2.150704 4.035750 3.403572 7.192026 1.087447 3.399356 2.158468 3.877182 4.679370 4.650648 4.650193 6.616995 6.616932 2.324430 7.166839 8.214399 7.166789 0.000000 5.593568 2.158426 2.721983 4.217967 4.947113 2.192256 2.700508 3.362666 6.434393 3.421938 1.079863 3.867279 2.100459 4.582444 4.709405 4.710185 4.853769 4.852331 3.724626 6.805087 7.061694 6.805825 4.329691 0.000000 4.889723 4.546242 4.558749 6.497107 7.330023 3.379018 4.977321 2.165032 8.805424 3.876602 2.144637 3.407426 1.086966 2.691258 6.881005 6.881142 7.214057 7.213207 5.409646 9.133551 9.450344 9.133902 4.964007 2.388731 0.000000 3.012658 7.204060 6.160267 8.504333 9.694332 4.769258 7.154912 2.140925 11.011288 4.155334 4.407381 2.844718 3.201589 1.095000 8.743563 8.560574 9.660776 9.821471 6.589172 11.244401 11.844669 11.102733 4.924695 5.247201 3.441297 0.000000 3.013515 7.208754 6.159574 8.503619 9.693696 4.768626 7.154306 2.140899 11.010511 4.154602 4.407090 2.844080 3.201683 1.095034 8.559683 8.742865 9.821679 9.659516 6.587336 11.101508 11.843928 11.243920 4.924005 5.246407 3.441545 1.788404 0.000000 4.173806 6.698287 6.151921 8.374224 9.393611 4.764531 6.906868 2.157507 10.812236 4.573550 3.967568 3.435303 2.573938 1.095579 8.634988 8.635280 9.340712 9.339738 6.788792 11.060385 11.546836 11.060899 5.543567 4.568366 2.313901 1.762096 1.762074 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7055215 0.2219373 0.1973554</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="176">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="176">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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="176">0.74381 1.22405 0.97439 1.00966 1.08814 0.91926 1.79383 1.79294 1.80223 0.22746 0.22758 0.22761 0.81610 0.80473 0.91424 0.74875 0.72615 0.96320 1.13244 0.85924 0.97155 0.84386 1.32956 1.06196 1.01769 0.43106 0.19635 0.37397 1.15912 0.83110 0.82215 0.74980 0.97372 0.98537 1.17324 0.10815 0.16851 0.49214 1.17422 0.81412 0.72494 0.65203 0.87720 0.89893 0.92469 0.09925 0.19111 0.20674 1.17424 0.81429 0.72608 0.58761 0.84554 0.89338 0.94037 0.03107 0.10724 0.22549 1.17432 0.81404 0.76833 0.24943 0.83079 0.95874 0.82165 -0.11373 -0.23174 0.19181 1.17449 0.81407 0.78872 0.23975 0.89587 0.87448 0.73384 0.07835 0.04165 0.15573 1.17432 0.81396 0.75684 0.31846 0.92403 0.90484 0.78732 -0.07857 -0.40819 0.19330 1.17421 0.81434 0.72589 0.67335 0.89401 0.90781 0.92243 0.16401 0.19544 0.21565 1.17424 0.81403 0.74309 0.52195 0.91151 0.93726 0.82016 0.09858 0.19853 0.24947 1.17427 0.81403 0.75106 0.53363 0.95769 0.93414 0.77082 0.08444 0.11188 0.23071 1.17432 0.81386 0.74297 0.67958 0.87533 0.88221 0.85310 0.06720 -0.00207 0.25751 1.17437 0.81396 0.75309 0.55092 0.92875 0.94023 0.75965 0.10502 0.18242 0.24848 1.17415 0.81430 0.72377 0.71445 0.88738 0.93317 0.93476 0.14853 0.25106 0.23279 0.51415 0.25736 0.51398 0.25618 0.51616 0.26160 0.51625 0.26222 0.50048 0.18898 0.51572 0.27743 0.51514 0.25893 0.51572 0.27734 0.51640 0.23412 0.51021 0.17322 0.51981 0.23397 0.51109 0.24848 0.51108 0.24852 0.51556 0.25550</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8258 -2.0959 0.0355</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2530</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.4718 -88.6480 -92.2750</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.4255 0.0444 0.0717</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.9931 0.8170 -2.8100 -12.4255 0.0444 0.0717</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">64.5277 40.0851 0.0191 9.1763 29.7716 0.1209 23.7738 12.8352 0.1329 0.1140</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6023.8575 -817.0799 -121.5832 -160.3395 -0.6487 -148.2579 -0.0262 -0.5166 -0.3191 -1183.5656 -1028.5035 -167.6263 0.2532 -0.0427 -35.8969</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.003837"
                                 y3="-2.096002"
                                 z3="0.008276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.132362"
                                 y3="1.460221"
                                 z3="-0.007204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.959248"
                                 y3="-0.573518"
                                 z3="0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.412759"
                                 y3="-0.652227"
                                 z3="-0.005425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.694665"
                                 y3="0.203582"
                                 z3="0.008229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.395111"
                                 y3="-0.136589"
                                 z3="0.000556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.129656"
                                 y3="0.195288"
                                 z3="-0.004037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.182901"
                                 y3="0.591609"
                                 z3="0.002178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.969506"
                                 y3="-0.665087"
                                 z3="0.002966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.402642"
                                 y3="-1.138382"
                                 z3="0.003599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.777435"
                                 y3="1.230817"
                                 z3="-0.001708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.752858"
                                 y3="-0.756684"
                                 z3="0.004329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.147561"
                                 y3="1.562842"
                                 z3="-0.00083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.64485"
                                 y3="0.985247"
                                 z3="0.003003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.403502"
                                 y3="-1.326658"
                                 z3="0.876435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.411473"
                                 y3="-1.30934"
                                 z3="-0.900359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.686284"
                                 y3="0.879419"
                                 z3="-0.866289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.680792"
                                 y3="0.860206"
                                 z3="0.897303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.092952"
                                 y3="-1.587987"
                                 z3="0.002779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.010325"
                                 y3="-1.326564"
                                 z3="0.889332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.877065"
                                 y3="-0.035081"
                                 z3="0.01323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.016534"
                                 y3="-1.306392"
                                 z3="-0.897802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.137893"
                                 y3="-2.201605"
                                 z3="0.00534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.006733"
                                 y3="2.002555"
                                 z3="-0.00405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.432082"
                                 y3="2.621429"
                                 z3="-0.002566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.171161"
                                 y3="0.583477"
                                 z3="-0.88243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.16943"
                                 y3="0.586177"
                                 z3="0.890674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.753532"
                                 y3="2.082547"
                                 z3="0.001423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">197.57679999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14ClNO/c1-3-4-11(14)13-9-6-5-8(2)10(12)7-9/h5-7,13H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,5,4,13,11,10,8,6,12,7,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:28ClO1NCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;;s5;s6;s6;s1s8s10;s8s11;s8;s4;s4;s5;s5;s3;s9;s9;s9;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 7.092242 0.000000 5.191362 2.347838 0.000000 7.555831 2.470194 2.454779 0.000000 8.997334 2.853906 3.815401 1.541388 0.000000 4.106368 2.989646 1.423094 3.842629 5.101137 0.000000 6.547511 1.264940 1.400334 1.537738 2.565051 2.546491 0.000000 2.810200 5.385777 4.302897 6.711923 7.887118 2.881327 5.327323 0.000000 10.075471 4.386424 5.011095 2.556793 1.542671 6.386523 3.935066 9.238281 0.000000 2.771872 4.387380 2.428500 4.839888 6.243239 1.420816 3.775694 2.482376 7.387325 0.000000 4.634382 2.918831 2.504336 4.593865 5.567691 1.419851 3.086018 2.488949 7.008259 2.450310 0.000000 1.832686 5.364715 3.716625 6.166510 7.509176 2.437930 4.974461 1.415215 8.722845 1.403131 2.802230 0.000000 4.102802 4.281157 3.770451 5.985291 6.975939 2.441136 4.490523 1.419589 8.417271 2.802059 1.409782 2.397209 0.000000 3.147224 6.793843 5.816844 8.222314 9.372169 4.395315 6.820412 1.514017 10.741888 3.875785 3.875206 2.571762 2.563217 0.000000 7.497617 3.187995 2.703603 1.110234 2.182319 4.075891 2.171228 6.915545 2.790162 4.888385 4.979161 6.243893 6.319264 8.419249 0.000000 7.512076 3.178729 2.713992 1.110273 2.181982 4.083758 2.170335 6.921990 2.788295 4.901232 4.980655 6.254828 6.321506 8.425291 1.776896 0.000000 9.226928 2.756425 4.092986 2.169998 1.105264 5.253977 2.783498 7.922193 2.188096 6.473272 5.542852 7.666528 6.922248 9.372136 3.090210 2.533174 0.000000 9.216958 2.769955 4.087828 2.170317 1.105350 5.250005 2.786185 7.919032 2.187954 6.465387 5.544170 7.659693 6.922915 9.369259 2.532643 3.090257 1.763706 0.000000 5.122047 3.220566 1.023245 2.501444 4.022696 2.078676 2.062734 4.799328 4.963116 2.535771 3.382901 3.934631 4.519807 6.288394 2.483990 2.503766 4.444705 4.434684 0.000000 10.082249 4.858863 5.183734 2.828899 2.201965 6.575377 4.263066 9.433018 1.106735 7.468067 7.308067 8.826175 8.700124 10.939050 2.606856 3.155522 3.114748 2.559235 5.003487 0.000000 11.074360 4.974792 5.942275 3.518896 2.195417 7.272896 4.753026 10.079473 1.104842 8.352898 7.758485 9.656925 9.165011 11.567009 3.805120 3.803775 2.531676 2.531153 5.988955 1.785139 0.000000 10.092190 4.851196 5.188406 2.829118 2.201874 6.579109 4.261652 9.436205 1.106736 7.475622 7.307423 8.832794 8.699971 10.942036 3.158522 2.605064 2.558970 3.114603 5.013183 1.787258 1.785139 0.000000 2.867891 4.909551 2.654938 4.807195 6.309014 2.194547 4.052414 3.461807 7.271589 1.095691 3.451304 2.167005 3.897502 4.738647 4.706230 4.723680 6.646313 6.635313 2.313698 7.255629 8.302616 7.266560 0.000000 5.724960 2.206776 2.751234 4.329064 5.033845 2.174120 2.798280 3.475464 6.544601 3.437166 1.090673 3.892901 2.185521 4.748378 4.846505 4.843155 4.901969 4.908186 3.755176 6.934418 7.179062 6.930199 4.353685 0.000000 4.972392 4.709838 4.659272 6.699179 7.525730 3.428691 5.166780 2.164237 9.021524 3.898200 2.161402 3.393316 1.096158 2.751993 7.100287 7.099586 7.379143 7.382727 5.490453 9.362498 9.680781 9.359932 4.993660 2.503063 0.000000 3.055423 7.407843 6.300754 8.716638 9.913229 4.910072 7.363708 2.176184 11.245323 4.236930 4.527643 2.903543 3.298262 1.105628 8.959188 8.788895 9.861900 10.015239 6.688644 11.480986 12.097296 11.346204 4.981171 5.427398 3.525615 0.000000 3.054720 7.408528 6.300684 8.717259 9.910875 4.910073 7.364099 2.176178 11.244091 4.236708 4.527861 2.903222 3.298537 1.105623 8.783751 8.968427 10.015388 9.854035 6.688256 11.342200 12.094375 11.485044 4.980847 5.427716 3.526074 1.773107 0.000000 4.245275 6.913964 6.300043 8.612047 9.633222 4.890848 7.137230 2.165590 11.069464 4.647887 4.066301 3.473318 2.657289 1.102670 8.884004 8.887374 9.555656 9.555270 6.903202 11.325681 11.821813 11.326422 5.605963 4.747476 2.383178 1.789643 1.789654 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6282177 0.2139519 0.1900069</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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 6786 NPrTT= 33746 LenC2= 5900 LenP2D= 19248.</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= 176 RedAO= T EigKep= 5.03D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.41740716006</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.39490391379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022503246269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.66773206182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272828148032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.62885499698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.038877064839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.76619484912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137339852136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.79159251570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025397666581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.79293693012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001344414417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.79316116756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000224237442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.79317342599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012258427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.79318197731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008551324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.79318137410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000603207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.79318236791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000993810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.79318237729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.79318241474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.79318241837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.79318241855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.79318241854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.79318241854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-1016.79318242</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">1.013639720559e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.245516165368e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.287068304567e+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=124199850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113646 IEndB=      113646 NGot=   939524096 MDV=   818096775</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096775 LenY=   818065358</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.24895644e-01 -8.24590812e-01 1.39724873e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031464884 -0.030087488 -0.000052089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006094742 0.051606125 0.000336023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009094555 -0.001337835 0.000717276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003887458 0.000875506 0.000865956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001345304 0.003803127 -0.000086952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031955365 0.002009604 -0.000115605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013011532 -0.048446206 -0.001936407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024005735 0.014377444 0.000052625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001207871 -0.001186452 0.000082243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007699503 -0.016734201 -0.000052084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012518179 0.033361908 0.000222919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030370876 0.018149273 -0.000049637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009646042 -0.005321337 0.000052863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007064872 0.002471230 -0.000009033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001379141 -0.006974741 0.005276517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001192127 -0.006733757 -0.005301532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002110686 0.004790538 -0.003606611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002040150 0.004758644 0.003647078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004260488 -0.003015190 0.000180670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001730276 -0.005348513 0.005611507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006428384 0.002480794 -0.000008775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001727797 -0.005327929 -0.005650765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000671761 -0.006004796 -0.000005294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012394850 -0.002896987 -0.000146591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003790524 0.003846175 0.000005277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007159842 -0.003960053 -0.002870766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007141282 -0.003971388 0.002836057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001666289 0.004816505 0.000005130</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051606125</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012402814</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">-1016.80948612033</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80960506230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118941967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80960230944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002752866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80960602767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003718237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80973172719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125699517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80973182393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80973187460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80973196922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80973200161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80973200243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80973200246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80973200247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1016.80973200</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.012669883431e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.210440217415e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.270119411428e+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=124199850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113646 IEndB=      113646 NGot=   939524096 MDV=   818096775</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096775 LenY=   818065358</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=  15576 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="176">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-100.703435 -18.745684 -14.050922 -10.013423 -9.967926 -9.965914 -9.927859 -9.923897 -9.916716 -9.914290 -9.906356 -9.896930 -9.896478 -9.887551 -9.182476 -7.008054 -6.994644 -6.994240 -0.958965 -0.872113 -0.809617 -0.759059 -0.727754 -0.708067 -0.673285 -0.653866 -0.621444 -0.576073 -0.564840 -0.530768 -0.515093 -0.491186 -0.444500 -0.432262 -0.430390 -0.422399 -0.395772 -0.387648 -0.384318 -0.377581 -0.376302 -0.353925 -0.349414 -0.348543 -0.332658 -0.325054 -0.315530 -0.314502 -0.302228 -0.296290 -0.290279 -0.269851 -0.265517 -0.225540 -0.211336 -0.200038 -0.057309 -0.047432 -0.018045 -0.009835 0.038565 0.078776 0.092579 0.101399 0.102593 0.108424 0.121244 0.134023 0.140206 0.150128 0.154645 0.155440 0.159027 0.165792 0.174261 0.178172 0.180055 0.196797 0.217373 0.220762 0.221654 0.227916 0.242802 0.244407 0.254552 0.260966 0.263856 0.276856 0.286952 0.291842 0.295972 0.310166 0.315277 0.323101 0.332678 0.336548 0.349268 0.356007 0.362616 0.367649 0.370772 0.382549 0.383793 0.408474 0.413308 0.421075 0.430350 0.446664 0.457085 0.478286 0.485090 0.498518 0.509550 0.511418 0.518766 0.544539 0.575963 0.581512 0.616901 0.626334 0.659117 0.693860 0.694585 0.701620 0.713447 0.727147 0.785964 0.812875 0.824760 0.828944 0.875322 0.895614 0.898812 0.915932 0.939095 0.956321 0.974235 0.989641 1.010676 1.030511 1.035577 1.065027 1.069772 1.082036 1.092662 1.104231 1.116680 1.133909 1.153857 1.169836 1.227976 1.272629 1.290284 1.321101 1.380630 1.437856 1.468822 1.700729 5.877788 5.913361 5.929315 8.828766 22.278907 22.429014 22.532256 22.547948 22.572817 22.614073 22.627267 22.659378 22.661796 22.691433 22.778475 31.494984 41.546293 217.733255</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">137.016877 29.117240 22.044572 15.957989 15.955623 15.957033 15.955691 15.953584 15.956176 15.954805 15.954260 15.958693 15.956037 15.957664 21.398089 20.479304 20.497331 20.497380 2.458189 2.096583 1.951374 2.257515 1.491711 1.539164 1.931242 1.483215 1.562840 1.581955 1.508059 1.417272 1.680131 1.431469 1.446322 0.931467 1.451906 1.369122 1.499875 1.051668 1.621151 1.038085 1.340908 1.847759 1.051745 1.246388 1.491947 1.364225 1.456101 1.505058 1.208735 1.812412 1.105172 2.389942 1.605949 1.576787 2.381378 1.581773 1.793872 1.479184 2.651897 1.940046 1.269440 1.097335 1.760144 1.320736 1.251043 1.102185 1.113426 1.274676 1.088523 1.478282 1.378283 1.302864 1.224480 1.297667 0.878526 0.900175 1.388079 1.772810 1.344619 1.391012 1.492160 1.217325 1.400689 1.383592 1.608937 1.318547 1.389810 1.207165 1.228505 1.260841 1.660873 1.362962 1.695532 1.361609 1.974518 1.310077 1.617617 1.960307 2.309640 2.190538 1.210868 1.505106 1.909274 2.549899 2.325052 1.909635 1.513943 2.541607 2.558697 1.391580 1.799004 2.368237 1.546931 3.086989 2.258058 2.612703 2.470292 2.183891 3.249605 2.405407 2.371713 2.547365 3.166826 2.490281 2.719553 2.253360 2.638429 2.735156 2.950258 2.848141 2.736044 3.099250 2.873532 2.927399 2.918901 2.984004 3.073431 3.022429 2.831701 2.924662 2.501346 2.529059 2.719749 2.927511 2.573061 2.733749 2.639785 2.731162 3.400071 2.708933 2.640190 2.765625 2.692613 2.882889 3.110412 3.671183 3.035029 5.024978 16.519288 16.578233 16.514624 34.871590 57.409506 57.408218 57.409762 57.408657 57.407955 57.400670 57.393860 57.375827 57.383962 57.397948 57.383707 80.072065 105.845525 561.946951</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.012669883431D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1049S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-11T11:29:27.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="176">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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="176">0.74383 1.22402 0.97462 1.01021 1.08721 0.92882 1.79361 1.79166 1.80232 0.22798 0.22818 0.22796 0.80706 0.78212 0.91111 0.79167 0.75154 0.98406 1.13251 0.85919 0.97314 0.86357 1.32682 1.03598 1.01660 0.44549 0.21095 0.38430 1.15915 0.83110 0.82294 0.75442 0.96770 0.98416 1.16760 0.10494 0.17722 0.48892 1.17426 0.81416 0.72323 0.66445 0.86617 0.89162 0.91978 0.09595 0.18285 0.21025 1.17428 0.81431 0.72512 0.60309 0.83505 0.88627 0.93737 0.03064 0.10596 0.22287 1.17439 0.81412 0.76553 0.30786 0.81646 0.94480 0.81020 -0.10663 -0.23293 0.20031 1.17458 0.81407 0.78979 0.27229 0.88032 0.86124 0.72396 0.07688 0.03464 0.16419 1.17439 0.81401 0.75643 0.36375 0.91365 0.88977 0.78056 -0.08307 -0.34379 0.19947 1.17425 0.81437 0.72396 0.68857 0.88651 0.90023 0.91525 0.16790 0.19931 0.21593 1.17429 0.81406 0.74400 0.54420 0.89938 0.93014 0.81338 0.10000 0.19079 0.25644 1.17434 0.81408 0.75152 0.54712 0.94440 0.91626 0.76796 0.09630 0.11752 0.23442 1.17450 0.81384 0.74390 0.71003 0.85277 0.83876 0.83975 0.04779 -0.03081 0.25503 1.17441 0.81401 0.75322 0.55872 0.91568 0.93297 0.75825 0.06139 0.17161 0.25444 1.17419 0.81433 0.72292 0.72318 0.87025 0.93182 0.93201 0.14483 0.25076 0.23413 0.50827 0.26283 0.50812 0.26185 0.51210 0.26481 0.51217 0.26573 0.49792 0.19042 0.51085 0.28348 0.51084 0.26405 0.51083 0.28342 0.51177 0.23998 0.50486 0.18426 0.51517 0.24948 0.50615 0.24974 0.50615 0.24974 0.51167 0.26416</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.067974 -0.248561 -0.458147 -0.542738 -0.334944 0.505891 0.208040 0.534830 -0.686285 -0.466685 -0.363924 -0.245561 -0.394695 -0.798419 0.228898 0.230028 0.223093 0.222106 0.311663 0.205673 0.225106 0.205749 0.248248 0.310876 0.235349 0.244109 0.244104 0.224172</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.57629481e-01 -7.81415813e-01 1.36840019e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1632 -1.9862 0.0035</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3017</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.4688 -89.5440 -93.0989</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.6188 0.0224 0.0138</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.2351 0.1599 -3.3950 -14.6188 0.0224 0.0138</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">69.0304 40.1495 -0.4859 12.4723 32.7198 -0.1711 25.1767 12.1263 -0.1088 0.0308</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6183.4828 -852.4715 -123.4905 -194.6971 1.7996 -147.7603 0.7127 1.3655 1.0233 -1235.4184 -1075.0474 -174.0156 0.6256 0.7330 -33.1144</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">-1016.809732</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.712E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.156E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.4052318,0.1188906,-2.5241224,-10.8687042,0.0166762,0.0102963</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14Cl1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4576295 -0.7814158 0.0013684</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="-4.00383699"
                        y3="-2.09600181"
                        z3="0.0082761">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000029788 -0.000047296 0.000000833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000005906 -0.000062532 -0.000009290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000032460 -0.000030781 0.000013239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000035209 -0.000035379 0.000011200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000041214 0.000010783 -0.000003665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000074477 -0.000017385 -0.000006279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000022688 0.000148550 -0.000005319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000028293 -0.000084030 0.000001211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009632 -0.000005097 0.000002020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000081769 -0.000003225 0.000001112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000060937 -0.000021944 0.000000979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000014142 0.000105796 0.000000416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008113 0.000062933 -0.000004393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005423 -0.000014910 0.000000497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000460 -0.000018472 0.000010049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001812 -0.000010787 -0.000022725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001503 0.000011694 -0.000008540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006115 0.000014352 0.000014014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011508 -0.000010248 0.000005018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003016 -0.000013366 0.000014425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000028125 0.000012485 0.000000421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001353 -0.000012147 -0.000014870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000008176 -0.000018538 -0.000000208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010761 0.000022609 -0.000000114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006329 0.000000593 0.000000531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010176 -0.000010253 -0.000010722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010503 -0.000009814 0.000010683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000008416 0.000036409 -0.000000524</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.13236169"
                        y3="1.46022102"
                        z3="-0.00720441"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.9592485"
                        y3="-0.57351792"
                        z3="0.00014833"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.41275931"
                        y3="-0.65222675"
                        z3="-0.00542499"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.69466462"
                        y3="0.20358179"
                        z3="0.00822949"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.39511129"
                        y3="-0.13658874"
                        z3="0.00055637"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.12965635"
                        y3="0.19528819"
                        z3="-0.00403719"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.18290078"
                        y3="0.5916085"
                        z3="0.00217836"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.96950617"
                        y3="-0.66508719"
                        z3="0.00296577"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.40264202"
                        y3="-1.13838193"
                        z3="0.00359935"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.77743481"
                        y3="1.23081729"
                        z3="-0.00170788"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.7528579"
                        y3="-0.75668404"
                        z3="0.0043295"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.14756089"
                        y3="1.56284177"
                        z3="-0.00083047"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.64484972"
                        y3="0.98524674"
                        z3="0.00300265"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.40350156"
                        y3="-1.32665821"
                        z3="0.87643455"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.4114732"
                        y3="-1.3093401"
                        z3="-0.90035893"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.68628419"
                        y3="0.87941916"
                        z3="-0.8662893"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.68079232"
                        y3="0.86020574"
                        z3="0.89730312"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.09295198"
                        y3="-1.58798664"
                        z3="0.00277853"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.01032534"
                        y3="-1.32656427"
                        z3="0.88933168"/>
                  <atom elementType="H"
                        id="a21"
                        x3="6.8770649"
                        y3="-0.03508113"
                        z3="0.01322986"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.0165339"
                        y3="-1.30639151"
                        z3="-0.89780188"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.1378925"
                        y3="-2.20160457"
                        z3="0.0053398"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.00673278"
                        y3="2.00255529"
                        z3="-0.00404997"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.43208214"
                        y3="2.62142869"
                        z3="-0.00256564"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.17116074"
                        y3="0.58347695"
                        z3="-0.88243012"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.16942951"
                        y3="0.58617677"
                        z3="0.89067412"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.75353196"
                        y3="2.08254692"
                        z3="0.00142319"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">197.57679999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14ClNO/c1-3-4-11(14)13-9-6-5-8(2)10(12)7-9/h5-7,13H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,5,4,13,11,10,8,6,12,7,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:28ClO1NCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;;s5;s6;s6;s1s8s10;s8s11;s8;s4;s4;s5;s5;s3;s9;s9;s9;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000081488</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14ClNO)]</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="-4.00384"
                        y3="-2.0960"
                        z3="0.00828"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.13236"
                        y3="1.46022"
                        z3="-0.0072"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.95925"
                        y3="-0.57352"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.41276"
                        y3="-0.65223"
                        z3="-0.00543"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.69467"
                        y3="0.20358"
                        z3="0.00823"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.39511"
                        y3="-0.13659"
                        z3="0.00056"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.12966"
                        y3="0.19529"
                        z3="-0.00404"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.1829"
                        y3="0.59161"
                        z3="0.00218"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.96951"
                        y3="-0.66509"
                        z3="0.00297"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.40264"
                        y3="-1.13838"
                        z3="0.0036"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.77744"
                        y3="1.23082"
                        z3="-0.00171"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.75286"
                        y3="-0.75668"
                        z3="0.00433"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.14756"
                        y3="1.56284"
                        z3="-0.00083"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.64485"
                        y3="0.98525"
                        z3="0.0030"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.4035"
                        y3="-1.32666"
                        z3="0.87644"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.41147"
                        y3="-1.30934"
                        z3="-0.90036"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.68628"
                        y3="0.87942"
                        z3="-0.86629"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.68079"
                        y3="0.86021"
                        z3="0.8973"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.09295"
                        y3="-1.58799"
                        z3="0.00278"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.01032"
                        y3="-1.32656"
                        z3="0.88933"/>
                  <atom elementType="H"
                        id="a21"
                        x3="6.87706"
                        y3="-0.03508"
                        z3="0.01323"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.01653"
                        y3="-1.30639"
                        z3="-0.8978"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.13789"
                        y3="-2.20161"
                        z3="0.00534"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.00673"
                        y3="2.00256"
                        z3="-0.00405"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.43208"
                        y3="2.62143"
                        z3="-0.00257"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.17116"
                        y3="0.58348"
                        z3="-0.88243"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.16943"
                        y3="0.58618"
                        z3="0.89067"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.75353"
                        y3="2.08255"
                        z3="0.00142"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 Cl 1 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">197.57679999999993</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/C11H14ClNO/c1-3-4-11(14)13-9-6-5-8(2)10(12)7-9/h5-7,13H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,5,4,13,11,10,8,6,12,7,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:28ClO1NCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;;s5;s6;s6;s1s8s10;s8s11;s8;s4;s4;s5;s5;s3;s9;s9;s9;s10;s11;s13;s14;s14;s14;/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-30110.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=000081488-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">000081488</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000145 0.000036 0.025861 0.008232</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.696483e-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">910.8411600605</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.003837"
                                 y3="-2.096002"
                                 z3="0.008276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.132362"
                                 y3="1.460221"
                                 z3="-0.007204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.959248"
                                 y3="-0.573518"
                                 z3="0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.412759"
                                 y3="-0.652227"
                                 z3="-0.005425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.694665"
                                 y3="0.203582"
                                 z3="0.008229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.395111"
                                 y3="-0.136589"
                                 z3="0.000556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.129656"
                                 y3="0.195288"
                                 z3="-0.004037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.182901"
                                 y3="0.591609"
                                 z3="0.002178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.969506"
                                 y3="-0.665087"
                                 z3="0.002966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.402642"
                                 y3="-1.138382"
                                 z3="0.003599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.777435"
                                 y3="1.230817"
                                 z3="-0.001708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.752858"
                                 y3="-0.756684"
                                 z3="0.004329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.147561"
                                 y3="1.562842"
                                 z3="-0.00083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.64485"
                                 y3="0.985247"
                                 z3="0.003003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.403502"
                                 y3="-1.326658"
                                 z3="0.876435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.411473"
                                 y3="-1.30934"
                                 z3="-0.900359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.686284"
                                 y3="0.879419"
                                 z3="-0.866289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.680792"
                                 y3="0.860206"
                                 z3="0.897303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.092952"
                                 y3="-1.587987"
                                 z3="0.002779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.010325"
                                 y3="-1.326564"
                                 z3="0.889332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.877065"
                                 y3="-0.035081"
                                 z3="0.01323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.016534"
                                 y3="-1.306392"
                                 z3="-0.897802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.137893"
                                 y3="-2.201605"
                                 z3="0.00534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.006733"
                                 y3="2.002555"
                                 z3="-0.00405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.432082"
                                 y3="2.621429"
                                 z3="-0.002566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.171161"
                                 y3="0.583477"
                                 z3="-0.88243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.16943"
                                 y3="0.586177"
                                 z3="0.890674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.753532"
                                 y3="2.082547"
                                 z3="0.001423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">197.57679999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14ClNO/c1-3-4-11(14)13-9-6-5-8(2)10(12)7-9/h5-7,13H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,5,4,13,11,10,8,6,12,7,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:28ClO1NCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;;s5;s6;s6;s1s8s10;s8s11;s8;s4;s4;s5;s5;s3;s9;s9;s9;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 7.092242 0.000000 5.191362 2.347838 0.000000 7.555830 2.470194 2.454779 0.000000 8.997334 2.853905 3.815402 1.541388 0.000000 4.106368 2.989646 1.423094 3.842628 5.101137 0.000000 6.547511 1.264940 1.400334 1.537738 2.565052 2.546490 0.000000 2.810200 5.385777 4.302897 6.711923 7.887119 2.881327 5.327323 0.000000 10.075471 4.386424 5.011095 2.556793 1.542671 6.386522 3.935066 9.238281 0.000000 2.771872 4.387380 2.428499 4.839888 6.243240 1.420816 3.775694 2.482376 7.387325 0.000000 4.634382 2.918831 2.504335 4.593865 5.567692 1.419851 3.086017 2.488949 7.008258 2.450309 0.000000 1.832686 5.364716 3.716625 6.166509 7.509176 2.437930 4.974461 1.415216 8.722845 1.403131 2.802230 0.000000 4.102802 4.281158 3.770451 5.985291 6.975939 2.441137 4.490523 1.419588 8.417271 2.802059 1.409782 2.397209 0.000000 3.147224 6.793843 5.816844 8.222314 9.372170 4.395316 6.820412 1.514017 10.741888 3.875785 3.875207 2.571762 2.563217 0.000000 7.497617 3.187995 2.703604 1.110234 2.182319 4.075891 2.171229 6.915546 2.790161 4.888385 4.979161 6.243894 6.319265 8.419249 0.000000 7.512075 3.178729 2.713992 1.110273 2.181982 4.083757 2.170335 6.921990 2.788295 4.901231 4.980655 6.254827 6.321506 8.425291 1.776896 0.000000 9.226928 2.756424 4.092986 2.169998 1.105264 5.253976 2.783498 7.922193 2.188095 6.473272 5.542852 7.666527 6.922248 9.372136 3.090209 2.533174 0.000000 9.216958 2.769954 4.087828 2.170318 1.105351 5.250004 2.786185 7.919032 2.187954 6.465387 5.544169 7.659692 6.922914 9.369259 2.532643 3.090257 1.763705 0.000000 5.122047 3.220566 1.023245 2.501443 4.022696 2.078676 2.062734 4.799329 4.963116 2.535771 3.382902 3.934631 4.519808 6.288394 2.483991 2.503766 4.444705 4.434684 0.000000 10.082249 4.858862 5.183735 2.828899 2.201965 6.575376 4.263066 9.433018 1.106735 7.468066 7.308066 8.826175 8.700124 10.939049 2.606855 3.155523 3.114747 2.559235 5.003486 0.000000 11.074360 4.974792 5.942276 3.518897 2.195417 7.272895 4.753026 10.079473 1.104842 8.352899 7.758485 9.656925 9.165011 11.567009 3.805119 3.803776 2.531676 2.531154 5.988956 1.785139 0.000000 10.092190 4.851196 5.188406 2.829119 2.201874 6.579109 4.261652 9.436206 1.106737 7.475622 7.307423 8.832794 8.699972 10.942037 3.158522 2.605064 2.558970 3.114604 5.013183 1.787259 1.785140 0.000000 2.867890 4.909551 2.654938 4.807195 6.309015 2.194548 4.052414 3.461808 7.271589 1.095691 3.451304 2.167005 3.897503 4.738647 4.706231 4.723681 6.646314 6.635313 2.313699 7.255629 8.302616 7.266560 0.000000 5.724960 2.206777 2.751234 4.329064 5.033845 2.174120 2.798280 3.475464 6.544600 3.437165 1.090673 3.892900 2.185521 4.748378 4.846506 4.843155 4.901969 4.908186 3.755176 6.934418 7.179062 6.930200 4.353685 0.000000 4.972392 4.709838 4.659272 6.699179 7.525731 3.428691 5.166780 2.164237 9.021524 3.898200 2.161402 3.393316 1.096158 2.751993 7.100287 7.099585 7.379143 7.382726 5.490453 9.362498 9.680781 9.359933 4.993660 2.503063 0.000000 3.055423 7.407844 6.300754 8.716638 9.913229 4.910073 7.363708 2.176184 11.245323 4.236931 4.527643 2.903543 3.298262 1.105628 8.959189 8.788895 9.861900 10.015239 6.688644 11.480985 12.097296 11.346205 4.981171 5.427398 3.525615 0.000000 3.054721 7.408529 6.300684 8.717259 9.910876 4.910074 7.364099 2.176178 11.244091 4.236708 4.527861 2.903223 3.298537 1.105622 8.783752 8.968427 10.015389 9.854035 6.688256 11.342200 12.094375 11.485045 4.980847 5.427716 3.526075 1.773107 0.000000 4.245275 6.913964 6.300043 8.612046 9.633223 4.890848 7.137230 2.165590 11.069464 4.647887 4.066301 3.473318 2.657289 1.102670 8.884004 8.887374 9.555656 9.555270 6.903202 11.325680 11.821813 11.326422 5.605963 4.747476 2.383179 1.789643 1.789654 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14ClNO</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="3.894826"
                                 y3="-1.75602"
                                 z3="-0.000919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.393104"
                                 y3="1.5245"
                                 z3="0.004391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.130919"
                                 y3="-0.455204"
                                 z3="0.001894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.578525"
                                 y3="-0.642671"
                                 z3="0.006627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.897128"
                                 y3="0.155394"
                                 z3="-0.009394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.202723"
                                 y3="0.041378"
                                 z3="0.001104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.334283"
                                 y3="0.260928"
                                 z3="0.003945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.955464"
                                 y3="0.892532"
                                 z3="-0.000937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.13218"
                                 y3="-0.768964"
                                 z3="-0.002788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.253706"
                                 y3="-0.914735"
                                 z3="0.000629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.524007"
                                 y3="1.424401"
                                 z3="0.000585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.58566"
                                 y3="-0.473514"
                                 z3="-0.000366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.878055"
                                 y3="1.816881"
                                 z3="-0.000443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.398511"
                                 y3="1.350638"
                                 z3="-0.002007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.538911"
                                 y3="-1.317904"
                                 z3="-0.873777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.548542"
                                 y3="-1.297173"
                                 z3="0.902973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.91918"
                                 y3="0.832798"
                                 z3="0.863673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.911949"
                                 y3="0.810092"
                                 z3="-0.899872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.219485"
                                 y3="-1.474609"
                                 z3="0.001389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.143165"
                                 y3="-1.433487"
                                 z3="-0.887746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-7.066789"
                                 y3="-0.179865"
                                 z3="-0.014779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-6.151167"
                                 y3="-1.409804"
                                 z3="0.899338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.036387"
                                 y3="-1.988657"
                                 z3="0.001065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.280174"
                                 y3="2.161191"
                                 z3="0.000951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.115333"
                                 y3="2.887049"
                                 z3="-0.000866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.941679"
                                 y3="0.974499"
                                 z3="0.884504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.940728"
                                 y3="0.973344"
                                 z3="-0.888602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.458405"
                                 y3="2.45168"
                                 z3="-0.002742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">197.57679999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14ClNO/c1-3-4-11(14)13-9-6-5-8(2)10(12)7-9/h5-7,13H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,5,4,13,11,10,8,6,12,7,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:28ClO1NCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;;s5;s6;s6;s1s8s10;s8s11;s8;s4;s4;s5;s5;s3;s9;s9;s9;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6282174 0.2139519 0.1900069</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= 6786 NPrTT= 33746 LenC2= 5900 LenP2D= 19248.</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= 176 RedAO= T EigKep= 5.03D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.46090404088</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.34907158829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.111832452592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.65995533100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.310883742713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.61720436022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.042750970784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.76777957071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150575210491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80702724930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039247678592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80911920683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002091957530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80959291780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000473710964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80963967945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046761655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80964136682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001687371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80970982378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068456958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80970973222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000091562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80970995718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000224961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80971006138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80971008969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80971009098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80971009106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.80971009109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1016.80971009</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">1.012669892520e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.210440079609e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.270119316937e+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=124200142.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113938 IEndB=      113938 NGot=   939524096 MDV=   818096483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096483 LenY=   818065066</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523636 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=124094573.</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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 7.72D-15 1.15D-09 XBig12= 3.79D+02 1.42D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 7.72D-15 1.15D-09 XBig12= 1.03D+02 2.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 7.72D-15 1.15D-09 XBig12= 4.16D-01 8.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 7.72D-15 1.15D-09 XBig12= 2.14D-04 1.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 7.72D-15 1.15D-09 XBig12= 2.17D-08 1.60D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 7.72D-15 1.15D-09 XBig12= 1.88D-12 2.06D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.72D-15 1.15D-09 XBig12= 8.25D-16 3.93D-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 402 with 87 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 145.23 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">222.078 -2.880 139.779 -0.078 -0.024 73.836</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">341.355 -26.514 290.227 -0.207 -0.006 115.752</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">PT1143.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-11T11:34:34.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-100.70344 -18.74568 -14.05093 -10.01343 -9.96792 -9.96591 -9.92786 -9.92390 -9.91672 -9.91428 -9.90635 -9.89693 -9.89648 -9.88755 -9.18248 -7.00806 -6.99465 -6.99425 -0.95897 -0.87212 -0.80962 -0.75906 -0.72776 -0.70807 -0.67328 -0.65387 -0.62144 -0.57607 -0.56484 -0.53077 -0.51509 -0.49118 -0.44450 -0.43226 -0.43039 -0.42240 -0.39577 -0.38765 -0.38432 -0.37758 -0.37630 -0.35393 -0.34941 -0.34854 -0.33266 -0.32505 -0.31553 -0.31450 -0.30223 -0.29629 -0.29028 -0.26985 -0.26552 -0.22554 -0.21133 -0.20004</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.05731 -0.04743 -0.01804 -0.00984 0.03856 0.07877 0.09258 0.10140 0.10260 0.10843 0.12125 0.13402 0.14021 0.15013 0.15465 0.15544 0.15903 0.16579 0.17426 0.17817 0.18006 0.19680 0.21738 0.22077 0.22165 0.22792 0.24280 0.24442 0.25456 0.26098 0.26386 0.27686 0.28695 0.29185 0.29598 0.31016 0.31528 0.32311 0.33267 0.33655 0.34928 0.35601 0.36263 0.36766 0.37077 0.38256 0.38382 0.40848 0.41331 0.42111 0.43035 0.44666 0.45708 0.47828 0.48509 0.49852 0.50955 0.51142 0.51877 0.54452 0.57596 0.58150 0.61690 0.62633 0.65911 0.69385 0.69459 0.70160 0.71345 0.72713 0.78597 0.81285 0.82476 0.82895 0.87531 0.89562 0.89881 0.91593 0.93909 0.95632 0.97423 0.98965 1.01068 1.03052 1.03558 1.06503 1.06978 1.08204 1.09266 1.10424 1.11668 1.13391 1.15387 1.16983 1.22798 1.27264 1.29029 1.32110 1.38064 1.43785 1.46882 1.70072 5.87779 5.91336 5.92931 8.82875 22.27891 22.42901 22.53226 22.54795 22.57282 22.61407 22.62727 22.65938 22.66180 22.69144 22.77848 31.49498 41.54630 217.73325</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.067996 -0.248567 -0.458238 -0.542699 -0.334979 0.506032 0.208023 0.534736 -0.686281 -0.466688 -0.363905 -0.245544 -0.394669 -0.798393 0.228894 0.230023 0.223102 0.222114 0.311687 0.205676 0.225108 0.205751 0.248236 0.310846 0.235347 0.244107 0.244102 0.224175</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.067996 -0.248567 -0.146551 -0.083781 0.110237 0.506032 0.208023 0.534736 -0.049745 -0.218452 -0.053059 -0.245544 -0.159322 -0.086010</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.22624236e-01 -8.00940525e-01 1.22753688e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.22077508e+02 -2.87974837e+00 1.39778662e+02 -7.75046253e-02 -2.41448134e-02 7.38363866e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-38.3546 -0.0025 -0.0023 -0.0020 2.0532 3.3759 14.5968 45.0797 55.3713</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000051513 -0.000013054 -0.000000184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000021617 -0.000051239 -0.000001221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000010125 -0.000010979 0.000000507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000006630 -0.000022044 -0.000001074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000005529 -0.000020685 0.000002414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000032397 0.000051225 -0.000000483</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.132362"
                        y3="1.460221"
                        z3="-0.007204"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.959248"
                        y3="-0.573518"
                        z3="0.000148"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.412759"
                        y3="-0.652227"
                        z3="-0.005425"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.694665"
                        y3="0.203582"
                        z3="0.008229"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.395111"
                        y3="-0.136589"
                        z3="0.000556"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.129656"
                        y3="0.195288"
                        z3="-0.004037"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.182901"
                        y3="0.591609"
                        z3="0.002178"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.969506"
                        y3="-0.665087"
                        z3="0.002966"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.402642"
                        y3="-1.138382"
                        z3="0.003599"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.777435"
                        y3="1.230817"
                        z3="-0.001708"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.752858"
                        y3="-0.756684"
                        z3="0.004329"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.147561"
                        y3="1.562842"
                        z3="-0.00083"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.64485"
                        y3="0.985247"
                        z3="0.003003"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.403502"
                        y3="-1.326658"
                        z3="0.876435"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.411473"
                        y3="-1.30934"
                        z3="-0.900359"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.686284"
                        y3="0.879419"
                        z3="-0.866289"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.680792"
                        y3="0.860206"
                        z3="0.897303"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.092952"
                        y3="-1.587987"
                        z3="0.002779"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.010325"
                        y3="-1.326564"
                        z3="0.889332"/>
                  <atom elementType="H"
                        id="a21"
                        x3="6.877065"
                        y3="-0.035081"
                        z3="0.01323"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.016534"
                        y3="-1.306392"
                        z3="-0.897802"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.137893"
                        y3="-2.201605"
                        z3="0.00534"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.006733"
                        y3="2.002555"
                        z3="-0.00405"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.432082"
                        y3="2.621429"
                        z3="-0.002566"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.171161"
                        y3="0.583477"
                        z3="-0.88243"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.16943"
                        y3="0.586177"
                        z3="0.890674"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.753532"
                        y3="2.082547"
                        z3="0.001423"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">197.57679999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14ClNO/c1-3-4-11(14)13-9-6-5-8(2)10(12)7-9/h5-7,13H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,5,4,13,11,10,8,6,12,7,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:28ClO1NCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;;s5;s6;s6;s1s8s10;s8s11;s8;s4;s4;s5;s5;s3;s9;s9;s9;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
