<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000177937</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.0007"
                        y3="-2.7813"
                        z3="-1.2692"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.0004"
                        y3="-1.7513"
                        z3="0.0863"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.2080"
                        y3="0.3465"
                        z3="-0.1537"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.2081"
                        y3="0.3468"
                        z3="-0.1545"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0002"
                        y3="-0.3463"
                        z3="-0.0753"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5176"
                        y3="-0.3684"
                        z3="-0.0721"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.5177"
                        y3="-0.3678"
                        z3="-0.0716"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.2082"
                        y3="1.7326"
                        z3="-0.3117"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.2079"
                        y3="1.7328"
                        z3="-0.3122"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0003"
                        y3="2.4258"
                        z3="-0.3912"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.0237"
                        y3="-0.4850"
                        z3="1.3622"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.0227"
                        y3="-0.4845"
                        z3="1.3631"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.4681"
                        y3="-1.3621"
                        z3="-0.5287"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.2660"
                        y3="0.1721"
                        z3="-0.6667"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.2666"
                        y3="0.1734"
                        z3="-0.6651"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.4698"
                        y3="-1.3610"
                        z3="-0.5293"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.1414"
                        y3="2.2865"
                        z3="-0.3721"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.1409"
                        y3="2.2869"
                        z3="-0.3727"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.0004"
                        y3="3.5050"
                        z3="-0.5130"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.1538"
                        y3="0.5019"
                        z3="1.8191"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.9910"
                        y3="-0.9972"
                        z3="1.3806"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.3260"
                        y3="-1.0548"
                        z3="1.9849"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.3256"
                        y3="-1.0505"
                        z3="1.9893"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.9889"
                        y3="-0.9987"
                        z3="1.3818"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.1561"
                        y3="0.5030"
                        z3="1.8178"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.4782"
                        y3="-2.0622"
                        z3="0.9277"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 Cl 1 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">169.56669999999997</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/C10H14ClN/c1-3-8-6-5-7-9(4-2)10(8)12-11/h5-7,12H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,6,7,10,8,9,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClNC3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;/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-23767.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=000177937.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000177937</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 14 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="26">34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 2 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="26">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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">2 5 26 5 6 8 5 7 9 11 13 14 12 15 16 10 17 10 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.7024 1.4143 1.0163 1.3949 1.4943 1.3951 1.3949 1.4942 1.3949 1.5254 1.0947 1.0981 1.5255 1.0982 1.0946 1.3949 1.0869 1.3951 1.0868 1.0861 1.0953 1.0947 1.0951 1.0947 1.0947 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 5 5 5 6 5 5 7 2 2 3 3 3 3 11 11 13 4 4 4 12 12 15 3 3 10 4 4 10 8 8 9 6 6 6 20 20 21 7 7 7 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">5 26 26 6 8 8 7 9 9 3 4 4 11 13 14 13 14 14 12 15 16 15 16 16 10 17 17 10 18 18 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">120.6688 118.2952 113.4887 121.2258 119.9964 118.7778 121.2109 119.9999 118.7891 119.9962 120.0 120.0037 112.2527 111.8318 109.4061 109.7428 108.7017 104.5822 112.2669 109.3919 111.8628 108.677 109.775 104.5376 120.0047 120.8479 119.1473 120.0059 120.8464 119.1476 119.9895 120.0076 120.0029 111.2701 110.1655 111.2877 108.0364 107.897 108.0569 111.5142 110.133 111.2098 108.024 107.8319 107.9933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 26 26 6 6 8 8 5 5 5 8 8 8 5 5 6 6 7 7 9 9 5 5 5 9 9 9 5 5 7 7 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 3 3 17 17 4 4 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">3 4 3 4 2 4 2 4 11 13 14 11 13 14 10 17 10 17 2 3 2 3 12 15 16 12 15 16 10 18 10 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 19 9 19 8 19 8 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-90.0674 90.0175 120.7727 -59.1423 0.0899 -179.995 -179.9328 -0.0178 -90.0168 33.8385 149.2227 90.0056 -146.139 -30.7549 0.0042 179.8599 179.982 -0.1623 0.0065 -179.9085 179.9192 0.0042 89.9208 -149.3504 -34.0115 -89.993 30.7359 146.0747 0.023 -179.8287 179.9378 0.0861 -59.2034 -178.9994 61.1676 175.7844 55.9885 -63.8445 61.9626 -57.8334 -177.6664 -60.9486 179.1344 59.4526 177.911 57.994 -61.6878 64.1384 -55.7786 -175.4604 0.023 179.9263 -179.8351 0.0682 -0.0366 -179.94 179.8176 -0.0857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5460 NPrTT= 26858 LenC2= 5185 LenP2D= 17582.</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= 156 RedAO= T EigKep= 5.18D-04 NBF= 156</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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 10 out of a maximum of 139</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="72">0.00271 0.00428 0.00435 0.00811 0.01052 0.01626 0.01648 0.02113 0.02142 0.02148 0.02156 0.02159 0.02170 0.02595 0.04147 0.04305 0.04915 0.05464 0.05524 0.05593 0.05604 0.05632 0.05736 0.09342 0.09527 0.12795 0.13111 0.15173 0.15960 0.15987 0.15999 0.16001 0.16006 0.16017 0.16068 0.16156 0.16742 0.19623 0.20627 0.21344 0.22140 0.22947 0.23479 0.24883 0.25133 0.25264 0.27575 0.30014 0.30396 0.33194 0.33645 0.33911 0.33989 0.34183 0.34213 0.34232 0.34262 0.34275 0.34284 0.34327 0.34892 0.35181 0.35253 0.35910 0.42593 0.42768 0.44837 0.45261 0.46408 0.46644 0.47315 0.53569</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.23976447D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00153668 0.00000150 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000112 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="129">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="129">3.83058 2.69174 1.96307 2.71422 2.86827 2.66898 2.71841 2.87641 2.67069 2.93695 2.08685 2.09120 2.93899 2.08882 2.09465 2.67202 2.07165 2.66987 2.07221 2.07082 2.08890 2.08858 2.08404 2.09040 2.08810 2.08736 1.93802 1.66928 1.93378 2.11236 2.06308 2.10750 2.12163 2.06568 2.09558 2.04115 2.12475 2.11560 1.95738 1.91957 1.90359 1.89423 1.90912 1.87828 1.97472 1.89735 1.92936 1.89213 1.91457 1.85112 2.11294 2.07700 2.09323 2.10876 2.08140 2.09277 2.09908 2.09243 2.09157 1.94224 1.92465 1.91764 1.88872 1.89813 1.89139 1.95497 1.93149 1.93145 1.88367 1.87132 1.88836 -1.50648 1.69681 2.94413 -0.13577 0.07166 -3.13129 -3.04647 0.03377 -1.39661 0.71304 2.76909 1.72092 -2.45261 -0.39656 0.00382 3.14140 -3.11437 0.02321 -0.09372 3.11218 3.02138 -0.05590 1.47007 -2.71015 -0.68502 -1.64458 0.45837 2.48351 0.04093 -3.12451 -3.12674 -0.00900 -1.02930 -3.12545 1.07400 3.12967 1.03351 -1.05022 1.08500 -1.01115 -3.09488 -1.06324 3.11708 1.02392 3.11402 1.01116 -1.08201 1.09998 -1.00288 -3.09605 -0.01849 3.13807 3.12715 0.00052 -0.00467 3.12196 -3.12226 0.00437</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="129">-0.00002 0.00017 0.00007 -0.00005 -0.00002 0.00000 -0.00014 -0.00003 -0.00005 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00005 0.00007 -0.00011 0.00004 -0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00008 0.00005 0.00003 0.00006 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00005 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="129">-0.00058 0.00034 0.00009 0.00003 0.00009 0.00005 -0.00012 0.00001 -0.00008 0.00012 -0.00005 -0.00007 0.00011 -0.00005 -0.00007 -0.00010 0.00001 -0.00004 0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00004 -0.00025 -0.00006 -0.00003 0.00008 -0.00011 0.00004 -0.00022 -0.00002 0.00024 -0.00032 0.00025 0.00008 0.00007 -0.00009 -0.00014 -0.00008 -0.00005 0.00030 -0.00033 0.00012 -0.00003 0.00009 0.00003 0.00016 0.00002 -0.00009 0.00007 0.00000 -0.00013 0.00012 0.00003 -0.00004 0.00001 0.00001 -0.00008 -0.00012 0.00004 0.00014 0.00003 -0.00023 0.00005 0.00001 0.00008 0.00003 0.00007 -0.00112 -0.00144 -0.00092 -0.00123 0.00017 0.00049 -0.00016 0.00016 0.00024 0.00012 0.00035 0.00057 0.00045 0.00068 -0.00023 -0.00013 -0.00056 -0.00047 0.00026 -0.00006 0.00040 0.00009 0.00022 0.00021 0.00045 0.00008 0.00006 0.00031 -0.00027 -0.00019 -0.00013 -0.00006 -0.00005 -0.00005 0.00004 0.00007 0.00008 0.00017 -0.00021 -0.00021 -0.00012 0.00025 0.00027 0.00014 0.00025 0.00027 0.00014 -0.00001 0.00001 -0.00012 0.00006 0.00014 -0.00004 0.00004 0.00020 0.00012 0.00013 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="129">0.00040 0.00011 0.00007 -0.00005 -0.00010 0.00000 -0.00018 -0.00006 -0.00003 -0.00003 0.00006 0.00000 0.00002 0.00001 -0.00004 0.00000 -0.00003 0.00000 -0.00004 -0.00001 -0.00002 0.00000 -0.00007 -0.00001 -0.00003 -0.00001 -0.00012 0.00019 -0.00047 0.00012 -0.00002 -0.00009 -0.00001 0.00003 -0.00002 -0.00008 0.00005 0.00005 0.00042 -0.00009 -0.00005 -0.00001 -0.00011 -0.00018 -0.00004 0.00005 0.00005 -0.00006 0.00006 -0.00006 -0.00003 0.00010 -0.00007 -0.00004 0.00008 -0.00004 0.00001 0.00001 -0.00002 -0.00007 -0.00009 -0.00005 -0.00001 0.00012 0.00012 0.00006 0.00002 -0.00013 0.00002 0.00004 -0.00001 0.00089 0.00061 0.00095 0.00068 0.00001 0.00028 -0.00036 -0.00009 0.00185 0.00205 0.00175 0.00223 0.00243 0.00214 0.00011 -0.00006 -0.00026 -0.00043 0.00035 0.00007 0.00030 0.00002 -0.00029 -0.00036 -0.00037 -0.00024 -0.00031 -0.00032 0.00002 -0.00004 -0.00002 -0.00008 0.00003 0.00016 0.00011 -0.00012 0.00001 -0.00004 0.00016 0.00029 0.00024 0.00024 0.00016 0.00024 0.00025 0.00017 0.00025 0.00032 0.00024 0.00032 -0.00006 -0.00012 0.00010 0.00005 0.00000 0.00005 0.00006 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="129">-0.00018 0.00045 0.00016 -0.00001 -0.00001 0.00005 -0.00030 -0.00006 -0.00011 0.00009 0.00000 -0.00007 0.00013 -0.00004 -0.00011 -0.00010 -0.00002 -0.00004 -0.00003 -0.00002 -0.00007 -0.00002 -0.00009 -0.00004 -0.00005 -0.00006 -0.00037 0.00014 -0.00050 0.00020 -0.00013 -0.00005 -0.00022 0.00001 0.00021 -0.00040 0.00030 0.00013 0.00048 -0.00018 -0.00019 -0.00009 -0.00016 0.00012 -0.00038 0.00017 0.00002 0.00003 0.00009 0.00010 -0.00001 0.00000 0.00001 -0.00004 -0.00004 0.00008 0.00004 -0.00003 -0.00001 -0.00007 -0.00018 -0.00017 0.00002 0.00026 0.00015 -0.00017 0.00008 -0.00011 0.00010 0.00007 0.00006 -0.00024 -0.00083 0.00003 -0.00056 0.00018 0.00077 -0.00052 0.00007 0.00208 0.00217 0.00210 0.00280 0.00289 0.00282 -0.00012 -0.00019 -0.00082 -0.00089 0.00061 0.00001 0.00071 0.00011 -0.00007 -0.00015 0.00008 -0.00016 -0.00025 -0.00002 -0.00025 -0.00023 -0.00016 -0.00014 -0.00002 0.00012 0.00015 -0.00004 0.00009 0.00012 -0.00005 0.00008 0.00012 0.00049 0.00043 0.00039 0.00050 0.00044 0.00039 0.00031 0.00025 0.00021 -0.00001 0.00002 0.00007 0.00009 0.00020 0.00017 0.00018 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="129">3.83039 2.69219 1.96323 2.71421 2.86827 2.66903 2.71812 2.87635 2.67059 2.93704 2.08685 2.09113 2.93912 2.08878 2.09454 2.67192 2.07163 2.66982 2.07219 2.07080 2.08883 2.08856 2.08395 2.09036 2.08805 2.08730 1.93766 1.66942 1.93328 2.11255 2.06296 2.10745 2.12141 2.06569 2.09579 2.04074 2.12505 2.11573 1.95787 1.91939 1.90340 1.89414 1.90896 1.87840 1.97434 1.89752 1.92938 1.89216 1.91465 1.85122 2.11293 2.07701 2.09324 2.10872 2.08136 2.09285 2.09912 2.09240 2.09156 1.94217 1.92447 1.91746 1.88874 1.89839 1.89154 1.95480 1.93157 1.93134 1.88376 1.87139 1.88842 -1.50672 1.69598 2.94416 -0.13632 0.07183 -3.13052 -3.04700 0.03384 -1.39453 0.71521 2.77119 1.72372 -2.44973 -0.39374 0.00370 3.14121 -3.11520 0.02232 -0.09311 3.11219 3.02209 -0.05579 1.47001 -2.71031 -0.68494 -1.64475 0.45812 2.48349 0.04069 -3.12474 -3.12690 -0.00914 -1.02932 -3.12534 1.07415 3.12962 1.03360 -1.05009 1.08495 -1.01107 -3.09476 -1.06275 3.11751 1.02430 3.11451 1.01159 -1.08162 1.10029 -1.00263 -3.09584 -0.01849 3.13809 3.12721 0.00062 -0.00448 3.12213 -3.12208 0.00452</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">0.000175 0.000030 0.006714 0.001537</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">-2.995460e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">2 5 26 5 6 8 5 7 9 11 13 14 12 15 16 10 17 10 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">2.0271 1.4244 1.0388 1.4363 1.5178 1.4124 1.4385 1.5221 1.4133 1.5542 1.1043 1.1066 1.5552 1.1054 1.1084 1.414 1.0963 1.4128 1.0966 1.0958 1.1054 1.1052 1.1028 1.1062 1.105 1.1046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 5 5 5 6 5 5 7 2 2 3 3 3 3 11 11 13 4 4 4 12 12 15 3 3 10 4 4 10 8 8 9 6 6 6 20 20 21 7 7 7 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">5 26 26 6 8 8 7 9 9 3 4 4 11 13 14 13 14 14 12 15 16 15 16 16 10 17 17 10 18 18 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">111.0405 95.6428 110.7972 121.029 118.206 120.7511 121.5604 118.3546 120.0677 116.9491 121.7391 121.2152 112.1498 109.9831 109.0678 108.5313 109.3844 107.6173 113.1431 108.7104 110.5443 108.4109 109.6966 106.0613 121.0627 119.0035 119.9334 120.8231 119.2557 119.9072 120.2686 119.8876 119.8382 111.2822 110.2742 109.8724 108.2157 108.755 108.3686 112.0118 110.6664 110.6639 107.9262 107.219 108.1952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 26 26 6 6 8 8 5 5 5 8 8 8 5 5 6 6 7 7 9 9 5 5 5 9 9 9 5 5 7 7 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 3 3 17 17 4 4 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">3 4 3 4 2 4 2 4 11 13 14 11 13 14 10 17 10 17 2 3 2 3 12 15 16 12 15 16 10 18 10 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 19 9 19 8 19 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">-86.315 97.2198 168.6862 -7.7789 4.1055 -179.4096 -174.5499 1.935 -80.0199 40.8543 158.6574 98.6014 -140.5244 -22.7213 0.2188 179.9892 -178.4405 1.3299 -5.3699 178.3147 173.1123 -3.2031 84.2291 -155.2804 -39.2488 -94.2276 26.2629 142.2946 2.3453 -179.0211 -179.1491 -0.5155 -58.9747 -179.0754 61.5358 179.3166 59.2159 -60.1729 62.1659 -57.9347 -177.3236 -60.9194 178.5957 58.6661 178.4199 57.935 -61.9946 63.024 -57.461 -177.3905 -1.0593 179.7983 179.1724 0.03 -0.2678 178.875 -178.8926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.0007"
                                 y3="-2.7813"
                                 z3="-1.2692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.0004"
                                 y3="-1.7513"
                                 z3="0.0863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.2080"
                                 y3="0.3465"
                                 z3="-0.1537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.2081"
                                 y3="0.3468"
                                 z3="-0.1545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.0002"
                                 y3="-0.3463"
                                 z3="-0.0753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.5176"
                                 y3="-0.3684"
                                 z3="-0.0721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.5177"
                                 y3="-0.3678"
                                 z3="-0.0716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.2082"
                                 y3="1.7326"
                                 z3="-0.3117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.2079"
                                 y3="1.7328"
                                 z3="-0.3122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.0003"
                                 y3="2.4258"
                                 z3="-0.3912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.0237"
                                 y3="-0.4850"
                                 z3="1.3622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.0227"
                                 y3="-0.4845"
                                 z3="1.3631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.4681"
                                 y3="-1.3621"
                                 z3="-0.5287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.2660"
                                 y3="0.1721"
                                 z3="-0.6667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.2666"
                                 y3="0.1734"
                                 z3="-0.6651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.4698"
                                 y3="-1.3610"
                                 z3="-0.5293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.1414"
                                 y3="2.2865"
                                 z3="-0.3721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.1409"
                                 y3="2.2869"
                                 z3="-0.3727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.0004"
                                 y3="3.5050"
                                 z3="-0.5130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.1538"
                                 y3="0.5019"
                                 z3="1.8191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.9910"
                                 y3="-0.9972"
                                 z3="1.3806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.3260"
                                 y3="-1.0548"
                                 z3="1.9849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.3256"
                                 y3="-1.0505"
                                 z3="1.9893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.9889"
                                 y3="-0.9987"
                                 z3="1.3818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.1561"
                                 y3="0.5030"
                                 z3="1.8178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.4782"
                                 y3="-2.0622"
                                 z3="0.9277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 Cl 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">169.56669999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14ClN/c1-3-8-6-5-7-9(4-2)10(8)12-11/h5-7,12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,6,7,10,8,9,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClNC3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 1.702434 0.000000 3.533897 2.432816 0.000000 3.533466 2.432807 2.416100 0.000000 2.711941 1.414263 1.394943 1.394877 0.000000 3.687407 2.877121 1.494253 3.794620 2.517899 0.000000 3.687074 2.876770 3.794444 1.494181 2.517595 5.035300 0.000000 4.770067 3.708999 1.395076 2.789921 2.416183 2.487195 4.283884 0.000000 4.769725 3.708883 2.789897 1.394943 2.416054 4.283928 2.487164 2.416100 0.000000 5.280604 4.204304 2.416285 2.416299 2.790041 3.774411 3.774476 1.394944 1.395076 0.000000 4.619984 3.518042 2.507212 4.571696 3.351062 1.525434 5.725088 3.318996 5.062479 4.548419 0.000000 4.619175 3.517001 4.570565 2.507378 3.350164 5.724352 1.525453 5.061719 3.319119 4.548180 6.046400 0.000000 2.942353 2.573557 2.155874 4.071217 2.707384 1.094702 5.104486 3.348374 4.810224 4.522956 2.157197 5.873498 0.000000 4.444874 3.864692 2.128133 4.506711 3.359547 1.098086 5.839248 2.606861 4.751551 3.977419 2.146375 6.640705 1.734779 0.000000 4.445367 3.864859 4.507054 2.127957 3.359661 5.839706 1.098176 4.751824 2.606629 3.977557 6.641635 2.146140 5.938278 6.532600 0.000000 2.942985 2.574730 4.072204 2.156141 2.708257 5.105727 1.094637 4.810966 3.348301 4.523309 5.875686 2.157575 4.937900 5.938744 1.734277 0.000000 5.574583 4.593612 2.163916 3.876717 3.406784 2.698151 5.370551 1.086883 3.395288 2.145712 3.386364 6.112061 3.666543 2.412924 5.813562 5.881508 0.000000 5.574121 4.593417 3.876628 2.163727 3.406580 5.370531 2.698161 3.395208 1.086819 2.145780 6.112806 3.386921 5.880682 5.813208 2.412381 3.666043 4.282300 0.000000 6.331620 5.290355 3.400517 3.400474 3.876093 4.640465 4.640500 2.154229 2.154299 1.086052 5.345729 5.345558 5.456964 4.668618 4.668617 5.457116 2.467484 2.467512 0.000000 5.501624 4.245996 2.775289 4.790128 3.775700 2.176881 6.041278 3.136924 5.008191 4.304809 1.095288 6.271369 3.075198 2.510091 6.892075 6.372618 3.001851 6.002005 4.939760 0.000000 5.112546 4.263233 3.450318 5.585115 4.298022 2.162553 6.698373 4.249666 6.111222 5.548143 1.094695 7.032436 2.469373 2.466642 7.630724 6.747000 4.156400 7.173533 6.307172 1.772142 0.000000 4.357006 3.082520 2.790551 4.362497 3.187099 2.176948 5.306844 3.780668 5.053299 4.813451 1.095086 5.414838 2.536299 3.069180 6.309370 5.423528 4.093142 6.056272 5.695586 1.770892 1.772208 0.000000 4.361038 3.085301 4.362383 2.792335 3.188410 5.307656 2.179516 5.052523 3.780597 4.812614 5.415538 1.094729 5.423742 6.309919 3.070709 2.541761 6.055235 4.092847 5.694239 5.697608 6.346085 4.651604 0.000000 5.109912 4.260617 5.583466 3.450136 4.296335 6.696689 2.162137 6.110466 4.250258 5.548373 7.031417 1.094666 6.743509 7.628938 2.466847 2.468042 7.172816 4.157949 6.307781 7.311716 7.979900 6.343882 1.771527 0.000000 5.502067 4.247164 4.791312 2.776521 3.776883 6.043338 2.176162 5.009371 3.137641 4.305775 6.274842 1.095310 6.373091 6.893882 2.507118 3.074798 6.003336 3.001870 4.940458 6.309900 7.315927 5.701586 1.769888 1.771653 0.000000 2.360398 1.016320 3.132815 2.739926 2.044213 3.583766 2.833576 4.333655 4.058551 4.702191 3.865185 3.025424 3.360346 4.642547 3.912811 2.565346 5.240513 4.834282 5.770476 4.534383 4.616610 3.161655 2.358690 3.696249 3.813617 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8346823 0.7638452 0.4861456</array>
                  </module>
               </module>
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                     <list dictRef="x:label">
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                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="156">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="156">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="156">0.74386 1.22399 0.97447 1.01112 1.10034 0.90407 1.80530 1.79476 1.78702 0.22768 0.22815 0.22862 0.95077 0.82146 0.72582 0.99723 0.77421 0.59685 1.15911 0.83119 0.80125 0.86635 1.30327 0.90678 0.88549 0.55246 0.17593 0.25201 1.17438 0.81376 0.76418 0.36383 0.92529 0.92982 0.74593 -0.18427 -0.16017 0.18531 1.17436 0.81378 0.76143 0.35218 0.92102 0.93193 0.75513 -0.19207 -0.18584 0.19437 1.17429 0.81376 0.75463 0.34008 0.95206 0.81139 0.84465 0.03148 0.00199 0.21761 1.17419 0.81419 0.72269 0.67170 0.88132 0.94053 0.88347 0.12111 0.19717 0.11107 1.17419 0.81419 0.72082 0.67597 0.88846 0.93687 0.88205 0.14191 0.22519 0.11463 1.17433 0.81400 0.75095 0.54534 0.93776 0.92553 0.77848 0.19315 0.07528 0.25298 1.17433 0.81400 0.75059 0.54765 0.93753 0.92486 0.78021 0.19394 0.07400 0.25437 1.17439 0.81408 0.75678 0.50861 0.92821 0.94441 0.74997 -0.03806 0.16046 0.23826 1.17423 0.81433 0.72899 0.66722 0.92168 0.92729 0.86943 0.23079 0.23412 0.13389 1.17423 0.81433 0.72907 0.66409 0.91873 0.92877 0.87058 0.21598 0.23715 0.12746 0.51504 0.24962 0.51867 0.27615 0.51796 0.26218 0.51650 0.25129 0.52051 0.23317 0.52084 0.23555 0.52136 0.24866 0.51543 0.26561 0.51600 0.26498 0.51421 0.25443 0.51758 0.27817 0.51548 0.25886 0.51428 0.25472 0.49278 0.18364</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9830 0.8431 0.9982</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6351</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.2651 -77.4007 -81.6220</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9061 -1.1283 -2.9176</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.1642 0.0285 -4.1927 1.9061 -1.1283 -2.9176</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.0062 79.0710 12.7132 -3.9545 25.0930 1.3848 -0.6913 12.6857 4.8774 1.8697</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1607.2646 -1259.7676 -430.8781 -3.0404 -2.2908 8.3135 -71.5688 -1.0790 -46.6511 -479.1170 -358.7986 -283.7827 -22.3879 -4.2300 0.2303</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="0.284152"
                                 y3="-2.846452"
                                 z3="-1.324033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.092481"
                                 y3="-1.681999"
                                 z3="0.324074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.2658"
                                 y3="0.39429"
                                 z3="-0.184487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.238692"
                                 y3="0.381546"
                                 z3="-0.14907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.020298"
                                 y3="-0.303929"
                                 z3="-0.028993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.591596"
                                 y3="-0.335756"
                                 z3="-0.070071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.563381"
                                 y3="-0.357544"
                                 z3="-0.02329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.225894"
                                 y3="1.786549"
                                 z3="-0.418562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.224711"
                                 y3="1.779373"
                                 z3="-0.356953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.004768"
                                 y3="2.478738"
                                 z3="-0.493786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.007578"
                                 y3="-0.566706"
                                 z3="1.409475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.026453"
                                 y3="-0.535585"
                                 z3="1.450705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.527108"
                                 y3="-1.316424"
                                 z3="-0.573694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.374476"
                                 y3="0.253827"
                                 z3="-0.583966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.339783"
                                 y3="0.211273"
                                 z3="-0.566846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.505119"
                                 y3="-1.347387"
                                 z3="-0.518729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.168861"
                                 y3="2.332538"
                                 z3="-0.539038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.176056"
                                 y3="2.31919"
                                 z3="-0.434415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.013163"
                                 y3="3.559797"
                                 z3="-0.672914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.097826"
                                 y3="0.390477"
                                 z3="1.954964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.982825"
                                 y3="-1.084577"
                                 z3="1.456734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.255863"
                                 y3="-1.194345"
                                 z3="1.916638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.302229"
                                 y3="-1.124198"
                                 z3="2.044582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.001667"
                                 y3="-1.053386"
                                 z3="1.493258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.134961"
                                 y3="0.445544"
                                 z3="1.946402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.843077"
                                 y3="-2.042653"
                                 z3="0.595716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 Cl 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">169.56669999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14ClN/c1-3-8-6-5-7-9(4-2)10(8)12-11/h5-7,12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,6,7,10,8,9,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClNC3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.027054 0.000000 3.572760 2.438501 0.000000 3.757601 2.500820 2.504775 0.000000 2.865514 1.424410 1.436303 1.438523 0.000000 3.633224 2.865885 1.517825 3.897675 2.571824 0.000000 3.999380 2.988050 3.905620 1.522129 2.584241 5.155235 0.000000 4.813674 3.723837 1.412363 2.849709 2.444448 2.547699 4.371725 0.000000 4.960863 3.765619 2.854968 1.413269 2.449030 4.372673 2.543577 2.451389 0.000000 5.397262 4.241472 2.460677 2.457562 2.821329 3.852534 3.848683 1.413970 1.412832 0.000000 4.481781 3.304507 2.549120 4.621585 3.325971 1.554167 5.756053 3.471876 5.151370 4.687361 0.000000 4.898917 3.508748 4.686359 2.568366 3.394976 5.823673 1.555248 5.193161 3.445712 4.690178 6.034252 0.000000 2.816886 2.620504 2.160769 4.152669 2.757888 1.104312 5.209172 3.368333 4.868992 4.562898 2.173910 5.962377 0.000000 4.439542 3.917071 2.150773 4.635381 3.445228 1.106614 5.995521 2.644429 4.850911 4.046931 2.186708 6.762762 1.784327 0.000000 4.801658 4.019782 4.625050 2.148980 3.441636 5.977230 1.105354 4.832069 2.641311 4.033492 6.693287 2.174048 6.062534 6.714416 0.000000 3.267376 2.751328 4.167132 2.174786 2.776035 5.215476 1.108441 4.873607 3.382638 4.570733 5.892135 2.193053 5.032622 6.094077 1.768728 0.000000 5.566892 4.601394 2.167494 3.945866 3.439103 2.741975 5.467783 1.096269 3.443178 2.179011 3.592459 6.259113 3.666669 2.403449 5.903025 5.948810 0.000000 5.790329 4.661660 3.951466 2.171299 3.445155 5.469186 2.735681 3.443432 1.096568 2.177951 6.212760 3.525137 5.946162 5.924230 2.411455 3.682279 4.346198 0.000000 6.446114 5.336813 3.448876 3.446391 3.917159 4.724778 4.719235 2.178156 2.176600 1.095831 5.521707 5.510157 5.499123 4.734285 4.721257 5.505821 2.507054 2.504814 0.000000 5.398731 3.998382 2.816661 4.820003 3.726857 2.210079 6.043367 3.329681 5.094930 4.470269 1.105397 6.214392 3.103762 2.557610 6.916246 6.366500 3.294635 6.102696 5.160290 0.000000 4.951470 4.095682 3.501839 5.656179 4.303303 2.197131 6.750693 4.400087 6.213702 5.692331 1.105228 7.030747 2.509084 2.515127 7.706795 6.787115 4.353187 7.286555 6.486411 1.790876 0.000000 4.137518 2.730255 2.814021 4.354595 3.094523 2.190184 5.262002 3.924249 5.111419 4.940864 1.102824 5.343587 2.508033 3.098631 6.281298 5.349895 4.298467 6.124891 5.869935 1.795002 1.790519 0.000000 4.582914 3.000988 4.472738 2.865395 3.219734 5.389149 2.220823 5.194919 3.919074 4.970190 5.376636 1.106190 5.496801 6.405716 3.111199 2.580996 6.214078 4.244793 5.879151 5.609177 6.312609 4.560427 0.000000 5.433273 4.303974 5.714613 3.519987 4.365219 6.813964 2.202903 6.248814 4.377133 5.692051 7.026620 1.104976 6.853203 7.773747 2.506289 2.524715 7.325990 4.292208 6.471625 7.259526 7.984636 6.273420 1.788033 0.000000 5.763967 4.192227 4.889786 2.826824 3.797308 6.121278 2.202576 5.138911 3.276217 4.459428 6.248498 1.104582 6.443170 6.986579 2.532440 3.112582 6.153754 3.177788 5.128841 6.233036 7.296843 5.634812 1.779654 1.789779 0.000000 2.366892 1.038812 3.315837 2.566702 2.039323 3.892782 2.486404 4.469026 3.957411 4.725754 4.203352 2.787363 3.640478 4.945020 3.558830 2.118434 5.431550 4.675861 5.803932 4.826841 4.994857 3.473887 2.252088 3.429420 3.642555 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8044668 0.7170720 0.4717779</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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5460 NPrTT= 26858 LenC2= 5162 LenP2D= 17445.</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= 156 RedAO= T EigKep= 5.68D-04 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26.</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">-903.241516828656</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.320494161003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078977332347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.513496356704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193002195701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.515523778336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002027421632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.519731232423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004207454087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.520039177259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000307944836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.520066641136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027463878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.520072284838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005643702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.520031974500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040310338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.520032507030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000532530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.520032399135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000107896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.520032620021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.520032627968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.520032628366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.520032628417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.520032628429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-903.520032628</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.007589177716e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.717347378996e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.116267130607e+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=77016731.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93482 IEndB=       93482 NGot=   402653184 MDV=   327571322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571322 LenY=   327546545</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=  12246 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">-3.86755128e-01 3.31715891e-01 3.92717979e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">17 7 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">-0.002857925 -0.037092471 -0.044781596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010514309 0.033450256 0.059381348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020512421 -0.002269847 -0.005425354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019771390 0.002160510 -0.004748461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000322476 -0.006143026 -0.005784492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009373850 -0.004041144 -0.008174199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009563165 -0.002172797 -0.007793802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001326079 0.009676075 -0.000075580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002076474 0.010634353 0.001597670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000469173 0.011305236 0.000098806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002802662 -0.002151687 0.005836706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005081429 -0.001583493 0.004298241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003848436 -0.006728802 0.000452389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004181500 0.005425507 -0.002423208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003774604 0.004520640 -0.001996772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003177274 -0.007343772 -0.001304147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006793399 0.000811037 -0.000501632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006852715 0.001193032 -0.000763457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000049275 0.006891848 -0.001341960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000727499 0.006027071 0.002924933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006404186 -0.003359858 0.001591522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004160467 -0.003434355 0.002915367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004277331 -0.003475736 0.005370924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006279070 -0.003554517 0.002053285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015067 0.005288952 0.003024930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005643930 -0.014033014 -0.004431461</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059381348</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011743066</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-903.550124019178</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.550138492271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014473093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.550138281953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000210318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.550138558588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000276635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.550138565244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.550138566304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.550138566324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.550138566370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.550138566372</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">-903.550138566</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.998352231999e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.677890822677e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.097064454547e+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=77016731.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93482 IEndB=       93482 NGot=   402653184 MDV=   327571322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571322 LenY=   327546545</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=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="156">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="156">-100.678745 -14.049557 -9.948959 -9.931350 -9.925665 -9.920926 -9.915725 -9.914991 -9.912276 -9.900932 -9.894034 -9.877461 -9.155830 -6.982883 -6.967957 -6.967531 -0.854172 -0.778928 -0.734056 -0.705881 -0.691819 -0.657331 -0.645484 -0.585133 -0.566957 -0.537457 -0.515551 -0.473712 -0.444103 -0.423562 -0.399850 -0.397024 -0.388626 -0.384220 -0.369013 -0.359625 -0.347005 -0.341334 -0.333104 -0.316399 -0.308318 -0.306865 -0.297453 -0.289672 -0.275337 -0.247415 -0.232350 -0.225706 -0.202771 -0.124964 -0.044755 -0.030248 0.049650 0.088361 0.095379 0.099031 0.114287 0.118731 0.121791 0.128585 0.135895 0.141355 0.153538 0.160027 0.168082 0.174981 0.177685 0.181327 0.191117 0.193669 0.199060 0.209893 0.224033 0.246686 0.250023 0.259517 0.266736 0.272635 0.277623 0.290965 0.298972 0.311760 0.321259 0.348609 0.352886 0.361559 0.367448 0.374544 0.385641 0.396974 0.410561 0.414260 0.428626 0.435285 0.442659 0.453558 0.465273 0.481834 0.489384 0.497549 0.531692 0.552352 0.558361 0.582593 0.611173 0.627194 0.640160 0.678720 0.683231 0.704532 0.712446 0.744195 0.762827 0.779868 0.820373 0.849422 0.906135 0.911565 0.941968 0.953402 0.986354 0.995096 1.011930 1.057503 1.073006 1.095383 1.098433 1.108860 1.121521 1.132204 1.139136 1.141924 1.178105 1.200782 1.222972 1.236599 1.328363 1.385506 1.412722 1.470270 5.901822 5.914301 5.944534 8.634370 22.306201 22.533623 22.572153 22.591192 22.600362 22.642233 22.665400 22.684104 22.692759 22.787058 31.482380 217.495754</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="156">137.017382 22.048593 15.954023 15.954822 15.954734 15.955642 15.957342 15.954542 15.954514 15.957635 15.957118 15.957644 21.400337 20.480765 20.499220 20.499937 1.821983 1.621838 1.444173 2.022479 2.360602 1.603085 1.733595 1.418927 1.435229 1.464074 1.410726 1.251325 1.180543 1.291760 1.228949 1.005244 1.133039 1.483099 1.103255 1.329785 1.340131 1.212711 1.222719 1.131617 1.169613 1.302677 1.342113 1.187541 1.700095 2.281938 1.886585 1.266697 2.025215 2.421067 1.457936 1.648077 1.291278 1.521996 1.342762 1.078229 1.114021 1.073181 1.156445 1.146429 1.196799 1.114206 1.105626 1.009887 1.056101 1.381832 1.053272 0.986082 1.450358 1.628514 1.167244 1.278600 1.011348 1.302745 1.377702 1.370255 1.322127 1.300941 1.201157 1.365528 1.663936 1.594830 1.521597 2.013863 1.857845 1.767765 1.922691 1.930196 1.979374 2.226571 1.760476 1.891412 1.851346 2.135566 2.225836 2.207938 2.215741 1.698938 2.142567 2.109023 2.226774 2.016557 1.816306 2.358807 2.672678 2.794194 2.003694 2.731760 3.246882 2.238901 2.945490 2.449715 2.645069 2.350677 2.814969 2.782896 3.010339 3.008870 2.892553 3.060045 2.893182 3.086451 3.146174 2.938796 2.586404 2.585229 2.617284 2.598289 2.632022 2.829628 2.722000 2.711328 2.781290 2.934060 2.936611 2.664024 2.811167 2.751835 3.414556 3.385026 16.519694 16.516090 16.557288 34.721940 57.411783 57.411353 57.410976 57.406570 57.402700 57.385924 57.389935 57.386842 57.398598 57.384447 80.064905 561.658146</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.998352231999D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1378.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T08:50:58.000+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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl N 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="26">0.104296 -0.733839 0.441944 0.473707 0.058046 -0.517446 -0.574283 -0.447801 -0.451478 -0.237098 -0.701968 -0.680398 0.235337 0.205173 0.219866 0.232220 0.246316 0.243614 0.229982 0.218953 0.219017 0.231355 0.204254 0.225657 0.230995 0.323579</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-9.92093 -9.91572 -9.91499 -9.91228 -9.90093 -9.89403 -9.87746 -9.15583 -6.98288 -6.96796 -6.96753 -0.85417 -0.77893 -0.73406 -0.70588 -0.69182 -0.65733 -0.64548 -0.58513 -0.56696 -0.53746 -0.51555 -0.47371 -0.44410 -0.42356 -0.39985 -0.39702 -0.38863 -0.38422 -0.36901 -0.35963 -0.34700 -0.34133 -0.33310 -0.31640 -0.30832 -0.30687 -0.29745 -0.28967 -0.27534 -0.24742 -0.23235 -0.22571 -0.20277</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.12496 -0.04475 -0.03025 0.04965 0.08836 0.09538 0.09903 0.11429 0.11873 0.12179 0.12859 0.13589 0.14135 0.15354 0.16003 0.16808 0.17498 0.17769 0.18133 0.19112 0.19367 0.19906 0.20989 0.22403 0.24669 0.25002 0.25952 0.26674 0.27263 0.27762 0.29097 0.29897 0.31176 0.32126 0.34861 0.35289 0.36156 0.36745 0.37454 0.38564 0.39697 0.41056 0.41426 0.42863 0.43529 0.44266 0.45356 0.46527 0.48183 0.48938 0.49755 0.53169 0.55235 0.55836 0.58259 0.61117 0.62719 0.64016 0.67872 0.68323 0.70453 0.71245 0.74420 0.76283 0.77987 0.82037 0.84942 0.90613 0.91157 0.94197 0.95340 0.98635 0.99510 1.01193 1.05750 1.07301 1.09538 1.09843 1.10886 1.12152 1.13220 1.13914 1.14192 1.17811 1.20078 1.22297 1.23660 1.32836 1.38551 1.41272 1.47027 5.90182 5.91430 5.94453 8.63437 22.30620 22.53362 22.57215 22.59119 22.60036 22.64223 22.66540 22.68410 22.69276 22.78706 31.48238 217.49575</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="156">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="156">-100.67875 -14.04956 -9.94896 -9.93135 -9.92566 -9.92093 -9.91572 -9.91499 -9.91228 -9.90093 -9.89403 -9.87746 -9.15583 -6.98288 -6.96796 -6.96753 -0.85417 -0.77893 -0.73406 -0.70588 -0.69182 -0.65733 -0.64548 -0.58513 -0.56696 -0.53746 -0.51555 -0.47371 -0.44410 -0.42356 -0.39985 -0.39702 -0.38863 -0.38422 -0.36901 -0.35963 -0.34700 -0.34133 -0.33310 -0.31640 -0.30832 -0.30687 -0.29745 -0.28967 -0.27534 -0.24742 -0.23235 -0.22571 -0.20277 -0.12496 -0.04475 -0.03025 0.04965 0.08836 0.09538 0.09903 0.11429 0.11873 0.12179 0.12859 0.13589 0.14135 0.15354 0.16003 0.16808 0.17498 0.17769 0.18133 0.19112 0.19367 0.19906 0.20989 0.22403 0.24669 0.25002 0.25952 0.26674 0.27263 0.27762 0.29097 0.29897 0.31176 0.32126 0.34861 0.35289 0.36156 0.36745 0.37454 0.38564 0.39697 0.41056 0.41426 0.42863 0.43529 0.44266 0.45356 0.46527 0.48183 0.48938 0.49755 0.53169 0.55235 0.55836 0.58259 0.61117 0.62719 0.64016 0.67872 0.68323 0.70453 0.71245 0.74420 0.76283 0.77987 0.82037 0.84942 0.90613 0.91157 0.94197 0.95340 0.98635 0.99510 1.01193 1.05750 1.07301 1.09538 1.09843 1.10886 1.12152 1.13220 1.13914 1.14192 1.17811 1.20078 1.22297 1.23660 1.32836 1.38551 1.41272 1.47027 5.90182 5.91430 5.94453 8.63437 22.30620 22.53362 22.57215 22.59119 22.60036 22.64223 22.66540 22.68410 22.69276 22.78706 31.48238 217.49575</array>
                        <matrix cols="156"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="156">0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11686 0.00079 -0.00006 -0.00009 0.00767 -0.00763 -0.00191 0.02013 0.02559 -0.00614 -0.01007 0.00138 0.00320 0.00212 -0.00133 0.00127 0.00269 -0.00076 -0.00238 0.00056 0.00195 0.00532 0.00072 -0.00266 -0.00239 -0.00083 0.00061 -0.00005 0.00060 -0.00014 0.00040 0.00009 0.00032 0.00010 0.00053 0.00003 -0.00151 0.00568 -0.00006 -0.00150 0.00242 0.00121 -0.00117 -0.00109 0.00156 0.00007 -0.00182 -0.00086 0.00032 -0.00039 -0.00151 0.00042 -0.00205 0.00069 0.00153 -0.00113 -0.00014 0.00200 -0.00040 -0.00089 -0.00113 -0.00131 0.00217 -0.00061 0.00343 -0.00014 -0.00014 0.00082 0.00293 0.00435 0.00087 0.00243 0.00316 -0.00007 0.00112 -0.00201 -0.00054 -0.00044 -0.00008 -0.00094 -0.00024 -0.00029 0.00260 -0.00329 0.00889 0.00197 -0.00120 -0.00680 -0.01343 -0.00323 0.00008 -0.01225 -0.00043 0.00208 -0.00070 -0.00429 -0.00092 0.00200 -0.00300 -0.00377 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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="156">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="156">0.74388 1.22397 0.97470 1.01212 1.09197 0.92936 1.80297 1.79519 1.78739 0.22861 0.22909 0.22981 0.91174 0.81262 0.71115 1.03601 0.87412 0.71959 1.16004 0.83008 0.88997 0.94256 1.12073 0.90160 0.80058 0.26884 0.17474 0.33556 1.17446 0.81383 0.76415 0.39685 0.91030 0.91607 0.73122 -0.18092 -0.16591 0.17710 1.17443 0.81386 0.75815 0.39623 0.89984 0.91838 0.74788 -0.18359 -0.17376 0.19686 1.17437 0.81376 0.75626 0.43443 0.93486 0.81290 0.82520 0.10355 0.05460 0.20237 1.17424 0.81420 0.72179 0.68595 0.86467 0.93637 0.87857 0.12524 0.19272 0.11504 1.17424 0.81422 0.71808 0.69701 0.87721 0.92477 0.87603 0.15290 0.23452 0.11243 1.17438 0.81404 0.75126 0.56466 0.93161 0.91349 0.77217 0.17878 0.07972 0.25001 1.17438 0.81404 0.75098 0.56386 0.93229 0.91169 0.77476 0.18125 0.06471 0.25267 1.17443 0.81411 0.75856 0.52456 0.91769 0.93873 0.73931 -0.02650 0.14960 0.23551 1.17427 0.81437 0.72660 0.68537 0.92427 0.92313 0.85025 0.23189 0.22636 0.13256 1.17427 0.81437 0.72636 0.68304 0.91667 0.92530 0.85457 0.21390 0.23543 0.12331 0.50846 0.25160 0.51461 0.28338 0.51362 0.25758 0.51110 0.26259 0.51547 0.24159 0.51556 0.24472 0.51559 0.25485 0.51136 0.27841 0.51139 0.27215 0.50856 0.23581 0.51183 0.27272 0.51052 0.26216 0.50989 0.26016 0.50049 0.20390</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl N 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="26">-0.114289 -0.424699 0.462844 0.451715 -0.112290 -0.508778 -0.581416 -0.430118 -0.420622 -0.226004 -0.689068 -0.667223 0.239943 0.202010 0.228806 0.226311 0.242949 0.239722 0.229556 0.210227 0.216458 0.255632 0.215453 0.227327 0.229949 0.295607</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">-7.16573385e-01 1.09923503e+00 3.92106921e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8213 2.7940 0.9966</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4809</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.5555 -81.4495 -83.8558</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.5545 -1.3304 -4.1399</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.0648 -2.8293 -5.2355 3.5545 -1.3304 -4.1399</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.0058 99.3442 14.4008 -12.0752 23.9118 2.8442 -5.5742 19.1248 5.3662 1.3463</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1619.7778 -1357.1077 -475.6047 30.9904 17.0013 49.5497 -77.1920 19.8054 -35.0561 -488.8834 -367.2380 -312.0030 -23.5552 2.8067 11.6019</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">-903.5501386</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.785E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.949E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.9959661,-2.1034847,-3.8924813,2.6427115,-0.9891515,-3.0778869</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H14Cl1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7165734 1.099235 0.3921069</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.2841521"
                        y3="-2.84645221"
                        z3="-1.32403326">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000017895 0.000025474 0.000006304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000165764 -0.000237943 0.000000509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000020382 -0.000092654 0.000020723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000108946 0.000001268 0.000032896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000214800 0.000291226 -0.000037486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000031410 0.000026282 0.000004575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000034229 -0.000033179 -0.000057742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000422 0.000022554 -0.000034073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005024 -0.000031097 -0.000016150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000022319 -0.000032586 -0.000002523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014745 -0.000018302 0.000054110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008433 0.000006269 0.000048359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007889 0.000012176 -0.000002763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010983 -0.000007033 0.000023971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004011 -0.000014522 0.000006924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009597 0.000033752 0.000006061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000017245 0.000000216 0.000008662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000017323 -0.000008533 -0.000009307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000354 -0.000013263 0.000001555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001887 -0.000013806 -0.000019717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009026 0.000015146 -0.000007325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000012048 0.000013344 -0.000024636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009588 0.000013140 -0.000016112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000018975 0.000011857 -0.000002143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000894 -0.000013933 -0.000021987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000089427 0.000044147 0.000037315</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.09248083"
                        y3="-1.68199899"
                        z3="0.3240738"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.26580036"
                        y3="0.39429016"
                        z3="-0.18448671"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.23869159"
                        y3="0.38154585"
                        z3="-0.14907044"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.02029774"
                        y3="-0.30392918"
                        z3="-0.02899289"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.59159623"
                        y3="-0.33575601"
                        z3="-0.07007142"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.56338053"
                        y3="-0.3575442"
                        z3="-0.02329019"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.22589374"
                        y3="1.7865493"
                        z3="-0.4185621"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.22471058"
                        y3="1.77937263"
                        z3="-0.35695326"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.00476823"
                        y3="2.47873789"
                        z3="-0.49378599"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.00757802"
                        y3="-0.56670581"
                        z3="1.4094745"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.02645284"
                        y3="-0.53558471"
                        z3="1.45070536"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.52710836"
                        y3="-1.316424"
                        z3="-0.57369387"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.37447596"
                        y3="0.25382661"
                        z3="-0.58396554"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.33978292"
                        y3="0.21127256"
                        z3="-0.56684635"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.50511863"
                        y3="-1.34738677"
                        z3="-0.51872855"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.16886137"
                        y3="2.33253775"
                        z3="-0.53903812"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.17605629"
                        y3="2.31918991"
                        z3="-0.43441488"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.0131634"
                        y3="3.55979711"
                        z3="-0.67291421"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.09782639"
                        y3="0.39047714"
                        z3="1.95496371"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.98282471"
                        y3="-1.08457656"
                        z3="1.45673408"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.25586298"
                        y3="-1.19434528"
                        z3="1.91663818"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.30222899"
                        y3="-1.12419753"
                        z3="2.04458249"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.00166688"
                        y3="-1.05338631"
                        z3="1.49325821"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.13496075"
                        y3="0.44554364"
                        z3="1.9464016"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.84307717"
                        y3="-2.04265298"
                        z3="0.59571586"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">169.56669999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14ClN/c1-3-8-6-5-7-9(4-2)10(8)12-11/h5-7,12H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,6,7,10,8,9,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClNC3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000177937</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H14ClN)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.28415"
                        y3="-2.84645"
                        z3="-1.32403"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.09248"
                        y3="-1.6820"
                        z3="0.32407"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.2658"
                        y3="0.39429"
                        z3="-0.18449"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.23869"
                        y3="0.38155"
                        z3="-0.14907"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0203"
                        y3="-0.30393"
                        z3="-0.02899"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5916"
                        y3="-0.33576"
                        z3="-0.07007"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.56338"
                        y3="-0.35754"
                        z3="-0.02329"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.22589"
                        y3="1.78655"
                        z3="-0.41856"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.22471"
                        y3="1.77937"
                        z3="-0.35695"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.00477"
                        y3="2.47874"
                        z3="-0.49379"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.00758"
                        y3="-0.56671"
                        z3="1.40948"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.02645"
                        y3="-0.53559"
                        z3="1.45071"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.52711"
                        y3="-1.31642"
                        z3="-0.57369"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.37448"
                        y3="0.25383"
                        z3="-0.58397"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.33978"
                        y3="0.21127"
                        z3="-0.56685"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.50512"
                        y3="-1.34739"
                        z3="-0.51873"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.16886"
                        y3="2.33254"
                        z3="-0.53904"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.17606"
                        y3="2.31919"
                        z3="-0.43442"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.01316"
                        y3="3.5598"
                        z3="-0.67291"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.09783"
                        y3="0.39048"
                        z3="1.95496"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.98283"
                        y3="-1.08458"
                        z3="1.45673"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.25586"
                        y3="-1.19434"
                        z3="1.91664"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.30223"
                        y3="-1.1242"
                        z3="2.04458"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.00167"
                        y3="-1.05339"
                        z3="1.49326"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.13496"
                        y3="0.44554"
                        z3="1.9464"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.84308"
                        y3="-2.04265"
                        z3="0.59572"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 Cl 1 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">169.56669999999997</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/C10H14ClN/c1-3-8-6-5-7-9(4-2)10(8)12-11/h5-7,12H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,6,7,10,8,9,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClNC3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;/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-24363.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=000177937-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000177937</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 14 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="26">34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 2 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="26">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">0.000336 0.000083 0.033641 0.010179</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">-6.798785e-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">777.4409983621</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.284152"
                                 y3="-2.846452"
                                 z3="-1.324033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.092481"
                                 y3="-1.681999"
                                 z3="0.324074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.2658"
                                 y3="0.39429"
                                 z3="-0.184487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.238692"
                                 y3="0.381546"
                                 z3="-0.14907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.020298"
                                 y3="-0.303929"
                                 z3="-0.028993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.591596"
                                 y3="-0.335756"
                                 z3="-0.070071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.563381"
                                 y3="-0.357544"
                                 z3="-0.02329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.225894"
                                 y3="1.786549"
                                 z3="-0.418562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.224711"
                                 y3="1.779373"
                                 z3="-0.356953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.004768"
                                 y3="2.478738"
                                 z3="-0.493786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.007578"
                                 y3="-0.566706"
                                 z3="1.409475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.026453"
                                 y3="-0.535585"
                                 z3="1.450705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.527108"
                                 y3="-1.316424"
                                 z3="-0.573694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.374476"
                                 y3="0.253827"
                                 z3="-0.583966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.339783"
                                 y3="0.211273"
                                 z3="-0.566846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.505119"
                                 y3="-1.347387"
                                 z3="-0.518729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.168861"
                                 y3="2.332538"
                                 z3="-0.539038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.176056"
                                 y3="2.31919"
                                 z3="-0.434415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.013163"
                                 y3="3.559797"
                                 z3="-0.672914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.097826"
                                 y3="0.390477"
                                 z3="1.954964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.982825"
                                 y3="-1.084577"
                                 z3="1.456734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.255863"
                                 y3="-1.194345"
                                 z3="1.916638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.302229"
                                 y3="-1.124198"
                                 z3="2.044582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.001667"
                                 y3="-1.053386"
                                 z3="1.493258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.134961"
                                 y3="0.445544"
                                 z3="1.946402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.843077"
                                 y3="-2.042653"
                                 z3="0.595716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 Cl 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">169.56669999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14ClN/c1-3-8-6-5-7-9(4-2)10(8)12-11/h5-7,12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,6,7,10,8,9,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClNC3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.027053 0.000000 3.572759 2.438501 0.000000 3.757601 2.500821 2.504775 0.000000 2.865514 1.424410 1.436302 1.438524 0.000000 3.633223 2.865885 1.517825 3.897675 2.571823 0.000000 3.999380 2.988050 3.905620 1.522129 2.584242 5.155235 0.000000 4.813674 3.723837 1.412363 2.849709 2.444448 2.547698 4.371725 0.000000 4.960864 3.765619 2.854968 1.413270 2.449031 4.372673 2.543577 2.451390 0.000000 5.397262 4.241472 2.460677 2.457562 2.821329 3.852534 3.848683 1.413971 1.412832 0.000000 4.481781 3.304507 2.549121 4.621586 3.325971 1.554167 5.756053 3.471876 5.151371 4.687362 0.000000 4.898916 3.508748 4.686359 2.568365 3.394976 5.823673 1.555248 5.193161 3.445712 4.690178 6.034252 0.000000 2.816886 2.620504 2.160769 4.152669 2.757887 1.104312 5.209172 3.368333 4.868992 4.562898 2.173911 5.962377 0.000000 4.439542 3.917072 2.150774 4.635382 3.445228 1.106615 5.995521 2.644428 4.850912 4.046931 2.186709 6.762762 1.784328 0.000000 4.801658 4.019783 4.625050 2.148980 3.441637 5.977230 1.105353 4.832069 2.641311 4.033492 6.693287 2.174048 6.062534 6.714416 0.000000 3.267376 2.751328 4.167132 2.174786 2.776036 5.215476 1.108442 4.873607 3.382639 4.570734 5.892136 2.193053 5.032622 6.094077 1.768728 0.000000 5.566892 4.601394 2.167494 3.945866 3.439103 2.741975 5.467783 1.096269 3.443178 2.179010 3.592459 6.259113 3.666670 2.403449 5.903024 5.948811 0.000000 5.790328 4.661661 3.951465 2.171299 3.445155 5.469186 2.735681 3.443432 1.096567 2.177951 6.212760 3.525137 5.946162 5.924230 2.411454 3.682279 4.346197 0.000000 6.446113 5.336813 3.448875 3.446391 3.917159 4.724777 4.719235 2.178156 2.176600 1.095831 5.521707 5.510157 5.499123 4.734284 4.721257 5.505822 2.507053 2.504814 0.000000 5.398731 3.998382 2.816662 4.820003 3.726857 2.210079 6.043367 3.329680 5.094931 4.470268 1.105397 6.214391 3.103762 2.557611 6.916245 6.366500 3.294635 6.102696 5.160289 0.000000 4.951470 4.095682 3.501839 5.656179 4.303303 2.197131 6.750693 4.400087 6.213703 5.692332 1.105229 7.030747 2.509084 2.515128 7.706795 6.787116 4.353188 7.286555 6.486411 1.790877 0.000000 4.137517 2.730254 2.814021 4.354595 3.094523 2.190184 5.262002 3.924248 5.111420 4.940864 1.102824 5.343587 2.508033 3.098632 6.281298 5.349896 4.298467 6.124891 5.869934 1.795002 1.790519 0.000000 4.582913 3.000987 4.472738 2.865394 3.219734 5.389148 2.220823 5.194919 3.919074 4.970190 5.376635 1.106190 5.496801 6.405716 3.111199 2.580996 6.214078 4.244793 5.879151 5.609177 6.312610 4.560427 0.000000 5.433273 4.303974 5.714613 3.519986 4.365219 6.813964 2.202903 6.248814 4.377132 5.692051 7.026620 1.104976 6.853202 7.773748 2.506288 2.524715 7.325990 4.292208 6.471624 7.259526 7.984636 6.273420 1.788033 0.000000 5.763967 4.192227 4.889787 2.826824 3.797309 6.121278 2.202576 5.138911 3.276217 4.459429 6.248498 1.104583 6.443170 6.986579 2.532440 3.112583 6.153754 3.177788 5.128841 6.233036 7.296843 5.634812 1.779655 1.789779 0.000000 2.366891 1.038812 3.315836 2.566702 2.039323 3.892782 2.486404 4.469025 3.957411 4.725754 4.203352 2.787363 3.640477 4.945020 3.558830 2.118435 5.431550 4.675861 5.803932 4.826841 4.994857 3.473887 2.252087 3.429420 3.642555 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H14ClN</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.758866"
                                 y3="-2.555168"
                                 z3="-0.96096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.270037"
                                 y3="-1.280388"
                                 z3="0.537348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.069511"
                                 y3="0.913809"
                                 z3="-0.164528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.388732"
                                 y3="0.435409"
                                 z3="-0.210069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.033883"
                                 y3="0.014724"
                                 z3="0.02817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.498392"
                                 y3="0.461528"
                                 z3="0.075333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.56081"
                                 y3="-0.52157"
                                 z3="-0.044842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.788343"
                                 y3="2.241359"
                                 z3="-0.556095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.619412"
                                 y3="1.78126"
                                 z3="-0.574491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.542314"
                                 y3="2.678636"
                                 z3="-0.749626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.870127"
                                 y3="0.46977"
                                 z3="1.584366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.061426"
                                 y3="-0.627097"
                                 z3="1.423845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.641162"
                                 y3="-0.561309"
                                 z3="-0.315723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.186581"
                                 y3="1.130027"
                                 z3="-0.476122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.398008"
                                 y3="-0.168897"
                                 z3="-0.674547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.296294"
                                 y3="-1.529486"
                                 z3="-0.422705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.620692"
                                 y3="2.938727"
                                 z3="-0.706688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.647892"
                                 y3="2.121877"
                                 z3="-0.743809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.738597"
                                 y3="3.713962"
                                 z3="-1.050321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.754706"
                                 y3="1.478911"
                                 z3="2.020503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.91967"
                                 y3="0.151888"
                                 z3="1.721989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.219847"
                                 y3="-0.230758"
                                 z3="2.134473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.274516"
                                 y3="-1.00359"
                                 z3="2.104052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.926431"
                                 y3="-1.311188"
                                 z3="1.492806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.37369"
                                 y3="0.362913"
                                 z3="1.801304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.596969"
                                 y3="-1.779453"
                                 z3="0.817285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 Cl 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">169.56669999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14ClN/c1-3-8-6-5-7-9(4-2)10(8)12-11/h5-7,12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,6,7,10,8,9,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClNC3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8044669 0.7170720 0.4717779</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= 5460 NPrTT= 26858 LenC2= 5162 LenP2D= 17445.</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= 156 RedAO= T EigKep= 5.68D-04 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26.</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">-903.285923531198</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.288455007067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002531475869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.451017321213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162562314145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.578276189733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.872741131480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.487802330091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.909526140358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.546030480958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058228150867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.549139958069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003109477112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.549782668893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000642710824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.549992533479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000209864586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.549996184447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003650968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.550068875151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072690703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.550068913166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.550069003568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.550069208146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000204578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.550069230879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.550069231728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.550069231817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.550069231841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.550069231832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-903.550069232</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.998353214900e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.677890799740e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.097064410656e+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=77016991.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93742 IEndB=       93742 NGot=   402653184 MDV=   327571062</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571062 LenY=   327546285</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=  12246 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 402652764 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=76930947.</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= 12246 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 6.47D-15 1.23D-09 XBig12= 6.47D+02 1.62D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 1.01D+02 1.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 7.47D-01 8.18D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 1.91D-04 2.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 2.38D-08 1.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 2.28D-12 1.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 6.15D-16 2.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 358 with 81 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 133.58 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">146.447 -7.922 166.120 -0.625 -1.612 88.161</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">260.631 -45.280 401.880 -5.882 10.357 152.683</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">PT1015.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T08:55:18.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-100.67876 -14.04956 -9.94897 -9.93134 -9.92565 -9.92092 -9.91572 -9.91499 -9.91227 -9.90093 -9.89403 -9.87746 -9.15584 -6.98289 -6.96797 -6.96754 -0.85417 -0.77893 -0.73405 -0.70588 -0.69182 -0.65733 -0.64548 -0.58513 -0.56696 -0.53746 -0.51555 -0.47371 -0.44410 -0.42356 -0.39985 -0.39702 -0.38862 -0.38422 -0.36901 -0.35962 -0.34700 -0.34133 -0.33310 -0.31640 -0.30832 -0.30687 -0.29745 -0.28967 -0.27533 -0.24741 -0.23235 -0.22570 -0.20277</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.12496 -0.04475 -0.03025 0.04965 0.08836 0.09539 0.09903 0.11429 0.11873 0.12179 0.12859 0.13589 0.14136 0.15353 0.16003 0.16808 0.17498 0.17771 0.18132 0.19111 0.19366 0.19906 0.20989 0.22404 0.24670 0.25002 0.25953 0.26677 0.27264 0.27760 0.29098 0.29903 0.31178 0.32126 0.34860 0.35288 0.36152 0.36747 0.37454 0.38563 0.39697 0.41058 0.41422 0.42865 0.43529 0.44267 0.45357 0.46526 0.48184 0.48938 0.49755 0.53166 0.55237 0.55836 0.58255 0.61118 0.62720 0.64017 0.67872 0.68320 0.70456 0.71236 0.74421 0.76279 0.77989 0.82039 0.84943 0.90613 0.91156 0.94198 0.95341 0.98637 0.99509 1.01196 1.05750 1.07300 1.09538 1.09844 1.10885 1.12153 1.13225 1.13916 1.14193 1.17810 1.20081 1.22297 1.23660 1.32837 1.38551 1.41269 1.47025 5.90185 5.91427 5.94456 8.63437 22.30620 22.53363 22.57215 22.59120 22.60036 22.64224 22.66540 22.68411 22.69276 22.78706 31.48238 217.49574</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl N 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="26">-0.114361 -0.424610 0.463149 0.452034 -0.112482 -0.508904 -0.581497 -0.430285 -0.420799 -0.226053 -0.689012 -0.667246 0.239940 0.202020 0.228810 0.226310 0.242989 0.239762 0.229596 0.210208 0.216446 0.255628 0.215468 0.227331 0.229936 0.295624</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.114361 -0.128986 0.463149 0.452034 -0.112482 -0.066944 -0.126377 -0.187297 -0.181037 0.003543 -0.006730 0.005489</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">-9.25355000e-01 9.80711266e-01 2.41377724e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.46446856e+02 -7.92192438e+00 1.66119762e+02 -6.25207175e-01 -1.61249203e+00 8.81614806e+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">-11.4972 -9.1252 -0.0010 -0.0006 0.0017 8.7492 47.4058 58.9918 75.2456</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">47.3226 58.9802 75.1881 93.2901 119.4430 148.7308 196.6203 217.3496 223.6703 285.7816 311.3503 334.6594 362.5609 422.4476 461.3670 511.9164 520.8444 565.6914 632.1140 643.3230 775.2122 784.7373 788.9250 814.3377 831.9289 851.6807 914.3132 946.9050 966.3306 984.0431 1009.6728 1032.3628 1058.0610 1059.8336 1083.5394 1100.8601 1176.0649 1190.4663 1223.1925 1235.9155 1246.5864 1251.3009 1294.1226 1310.7228 1316.4044 1377.0135 1385.6968 1394.4025 1429.6753 1462.6404 1469.8728 1471.4359 1477.9997 1480.6708 1491.6117 1498.0571 1578.7595 1594.8278 2979.8124 2981.1773 2983.2657 2997.0360 3038.8512 3056.3466 3075.3983 3079.5082 3086.0314 3101.1140 3120.6314 3130.8594 3155.4697 3366.6933</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">4.0300 3.8884 3.6663 2.5738 5.1726 3.3212 1.3550 1.2454 1.9743 3.1661 2.8477 3.4214 2.9821 5.2927 2.8354 4.0433 4.2145 4.1034 3.9805 4.4224 1.3997 1.7328 1.1869 2.0200 4.1144 2.2789 1.3620 1.4160 2.4479 1.3544 2.0811 1.8316 1.8999 1.9366 1.5783 1.6013 1.1399 2.5693 1.6155 1.3589 1.3421 2.1228 1.2928 1.4176 1.6499 1.2197 4.2830 1.1977 2.7109 2.2079 1.0663 1.0835 1.0705 1.0456 1.0955 1.1104 6.2778 6.0120 1.0372 1.0620 1.0350 1.0610 1.0978 1.1002 1.0997 1.1002 1.1007 1.1010 1.0862 1.0917 1.0991 1.0742</array>
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                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004237 0.000023848 0.000033308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000051309 -0.000131649 -0.000019742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000042351 -0.000078244 -0.000017509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000037119 -0.000106086 -0.000007408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000009121 -0.000064084 0.000006156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000021493 -0.000036400 0.000003822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000038791 0.000002728 -0.000039714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000104980 -0.000003953 -0.000056993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000007157 -0.000007789 0.000016292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000247 -0.000009046 -0.000001170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000029177 0.000055831 -0.000003773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000028436 0.000011255 -0.000021543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000026870 0.000019347 -0.000012652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000002730 -0.000003136 0.000007407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000002013 -0.000012094 0.000003711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000004772 0.000020137 0.000008684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000016411 -0.000001108 0.000009254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000018868 0.000064268 -0.000051656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000000871 0.000022880 0.000016203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000016421 -0.000007163 0.000024069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000125424 -0.000023051 0.000111146</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.092481"
                        y3="-1.681999"
                        z3="0.324074"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.2658"
                        y3="0.39429"
                        z3="-0.184487"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.238692"
                        y3="0.381546"
                        z3="-0.14907"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.020298"
                        y3="-0.303929"
                        z3="-0.028993"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.591596"
                        y3="-0.335756"
                        z3="-0.070071"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.563381"
                        y3="-0.357544"
                        z3="-0.02329"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.225894"
                        y3="1.786549"
                        z3="-0.418562"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.224711"
                        y3="1.779373"
                        z3="-0.356953"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.004768"
                        y3="2.478738"
                        z3="-0.493786"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.007578"
                        y3="-0.566706"
                        z3="1.409475"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.026453"
                        y3="-0.535585"
                        z3="1.450705"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.527108"
                        y3="-1.316424"
                        z3="-0.573694"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.374476"
                        y3="0.253827"
                        z3="-0.583966"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.339783"
                        y3="0.211273"
                        z3="-0.566846"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.505119"
                        y3="-1.347387"
                        z3="-0.518729"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.168861"
                        y3="2.332538"
                        z3="-0.539038"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.176056"
                        y3="2.31919"
                        z3="-0.434415"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.013163"
                        y3="3.559797"
                        z3="-0.672914"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.097826"
                        y3="0.390477"
                        z3="1.954964"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.982825"
                        y3="-1.084577"
                        z3="1.456734"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.255863"
                        y3="-1.194345"
                        z3="1.916638"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.302229"
                        y3="-1.124198"
                        z3="2.044582"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.001667"
                        y3="-1.053386"
                        z3="1.493258"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.134961"
                        y3="0.445544"
                        z3="1.946402"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.843077"
                        y3="-2.042653"
                        z3="0.595716"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">169.56669999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14ClN/c1-3-8-6-5-7-9(4-2)10(8)12-11/h5-7,12H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,6,7,10,8,9,3,4,5,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClNC3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
