<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102790</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-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">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.6492"
                        y3="1.6004"
                        z3="-0.0104"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.0929"
                        y3="-0.3588"
                        z3="-0.6352"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.8002"
                        y3="-0.1110"
                        z3="0.6183"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.5132"
                        y3="-0.8839"
                        z3="-0.3054"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.1562"
                        y3="0.5621"
                        z3="0.3034"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5533"
                        y3="-1.3084"
                        z3="-1.6551"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.0621"
                        y3="-1.3856"
                        z3="1.4328"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.3480"
                        y3="-0.0255"
                        z3="0.6428"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.0315"
                        y3="1.9108"
                        z3="-0.3910"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.2235"
                        y3="0.6009"
                        z3="-1.1486"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.2650"
                        y3="0.5837"
                        z3="1.2776"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.4428"
                        y3="-1.8939"
                        z3="0.1164"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.0711"
                        y3="-0.9968"
                        z3="-1.2451"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.7885"
                        y3="-0.1001"
                        z3="-0.2987"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.6950"
                        y3="0.7215"
                        z3="1.2465"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.0758"
                        y3="-1.3962"
                        z3="-2.5481"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.6852"
                        y3="-2.3150"
                        z3="-1.2465"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.5281"
                        y3="-0.9404"
                        z3="-1.9870"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.1294"
                        y3="-1.8568"
                        z3="1.7549"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.6415"
                        y3="-2.1192"
                        z3="0.8639"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.6305"
                        y3="-1.1502"
                        z3="2.3396"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.3251"
                        y3="-0.4935"
                        z3="0.7984"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.8759"
                        y3="0.0809"
                        z3="1.6228"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.0129"
                        y3="2.3926"
                        z3="-0.4511"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.3606"
                        y3="2.5775"
                        z3="0.1597"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.6570"
                        y3="1.8042"
                        z3="-1.4131"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 17 Cl 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">131.5386</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/C8H17Cl/c1-4-7(2)8(3)5-6-9/h7-8H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,5,4,8,3,2,1/rA:26ClCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/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-21651.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=000102790.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102790</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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">8 3 4 6 10 5 7 11 8 12 13 9 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.7779 1.5589 1.5498 1.5361 1.0962 1.5463 1.5351 1.0971 1.5274 1.0968 1.0987 1.5221 1.0958 1.0978 1.0959 1.0943 1.0935 1.0935 1.0943 1.0958 1.0945 1.093 1.0949 1.0945 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 3 4 4 6 2 2 2 5 5 7 2 2 2 8 8 12 3 3 3 9 9 14 2 2 2 16 16 17 3 3 3 19 19 20 1 1 1 4 4 22 5 5 5 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 6 10 6 10 10 5 7 11 7 11 11 8 12 13 12 13 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">114.0654 113.0253 107.7988 108.5043 106.6854 106.2826 114.069 113.1027 107.7204 108.6551 105.9342 106.8651 116.2695 109.5742 108.5532 108.2928 108.1315 105.4798 114.0028 110.7842 108.5819 109.394 107.6667 106.0556 110.4312 111.8038 111.6225 107.4426 106.9401 108.3863 111.6265 111.7838 110.4381 108.4135 106.9328 107.4322 112.2393 106.979 108.2747 109.6259 112.0409 107.4432 109.9689 111.1267 111.5936 107.9992 107.3667 108.6438</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">4 4 4 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 4 4 4 10 10 10 2 2 2 7 7 7 11 11 11 2 2 2 5 5 5 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">5 7 11 5 7 11 5 7 11 8 12 13 8 12 13 8 12 13 16 17 18 16 17 18 16 17 18 9 14 15 9 14 15 9 14 15 19 20 21 19 20 21 19 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">173.429 -61.7216 56.1464 -61.9964 62.853 -179.279 55.1587 -179.9918 -62.1239 -56.1674 66.9936 -178.2892 176.8773 -59.9617 54.7555 62.737 -174.102 -59.3848 175.9612 -64.465 57.1368 -56.4875 63.0863 -175.3119 57.917 177.4909 -60.9073 -58.2576 65.6465 -178.2694 174.5585 -61.5374 54.5467 60.0498 -176.0461 -59.9619 57.0626 -64.5629 175.8849 -175.2028 63.1716 -56.3805 -61.3037 177.0708 57.5186 -61.1661 -179.901 60.9088 175.0086 56.2737 -62.9165 61.1775 -57.5574 -176.7476 -171.7962 -52.2674 69.1673 63.5536 -176.9175 -55.4829 -51.2712 68.2577 -170.3077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">146</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= 4278 NPrTT= 20339 LenC2= 4130 LenP2D= 14246.</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= 132 RedAO= T EigKep= 3.00D-03 NBF= 132</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 146</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">0.00230 0.00242 0.00287 0.00298 0.00412 0.00461 0.00509 0.03112 0.03212 0.03296 0.03408 0.04004 0.04600 0.04769 0.04804 0.04964 0.05018 0.05195 0.05303 0.05352 0.05484 0.05508 0.05526 0.05584 0.05597 0.08665 0.08905 0.12407 0.12485 0.13911 0.15852 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16008 0.16029 0.16171 0.17216 0.17540 0.17677 0.18716 0.19908 0.21953 0.22623 0.24088 0.27359 0.28310 0.28791 0.29047 0.29512 0.31781 0.32313 0.33590 0.33936 0.33972 0.34072 0.34102 0.34149 0.34193 0.34217 0.34254 0.34269 0.34317 0.34333 0.34361 0.34408 0.34706 0.34847 0.35035</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.51079011D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00096551 0.00000039</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000037 0.00000029</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="136">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="136">3.59754 2.95665 2.93699 2.92641 2.09460 2.94072 2.92778 2.10079 2.88740 2.10132 2.09308 2.91950 2.09561 2.09637 2.09043 2.09065 2.08686 2.08936 2.08992 2.09029 2.07974 2.07888 2.08924 2.09076 2.08867 1.97858 1.98002 1.86168 1.90338 1.85287 1.87990 1.96896 1.97827 1.86172 1.91649 1.84821 1.88261 2.03487 1.91351 1.89714 1.85863 1.89901 1.85218 2.00290 1.91365 1.87906 1.91467 1.89940 1.84739 1.92845 1.94984 1.95033 1.87550 1.87483 1.88149 1.96187 1.94268 1.92723 1.88013 1.87508 1.87315 1.94376 1.82113 1.82530 1.95796 1.98074 1.92395 1.93476 1.93727 1.95494 1.88276 1.87451 1.87645 3.02374 -1.06753 1.00168 -1.07602 1.11590 -3.09807 0.99084 -3.10043 -1.03122 -0.93202 1.18053 -3.08513 3.12710 -1.04354 0.97399 1.10606 -3.06458 -1.04705 3.08046 -1.11569 0.99396 -0.97947 1.10756 -3.06597 1.02415 3.11118 -1.06235 -1.00084 1.16293 -3.11827 3.05744 -1.06198 0.94001 1.02927 -3.09015 -1.08816 0.97442 -1.13652 3.06804 -3.08906 1.08319 -0.99544 -1.08270 3.08956 1.01093 -1.04807 -3.08207 1.00614 3.09376 1.05976 -1.13521 1.10408 -0.92992 -3.12490 -3.01198 -0.91988 1.17776 1.10798 -3.08310 -0.98546 -0.90572 1.18639 -2.99916</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="136">0.00002 0.00002 0.00004 0.00000 0.00002 -0.00003 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00005 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="136">0.00002 0.00011 0.00007 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00007 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00017 0.00001 -0.00008 0.00001 -0.00007 -0.00006 -0.00006 0.00012 0.00000 -0.00005 -0.00009 0.00007 0.00008 0.00007 -0.00003 -0.00004 -0.00009 0.00001 -0.00002 -0.00005 0.00000 0.00002 0.00005 0.00000 0.00000 -0.00006 0.00004 0.00000 0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00007 0.00003 0.00005 -0.00005 -0.00009 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00046 -0.00048 -0.00032 -0.00030 -0.00032 -0.00016 -0.00042 -0.00044 -0.00028 -0.00024 -0.00018 -0.00015 -0.00039 -0.00033 -0.00030 -0.00028 -0.00023 -0.00020 -0.00004 -0.00007 -0.00010 0.00020 0.00017 0.00015 0.00010 0.00006 0.00004 0.00020 0.00017 0.00015 0.00013 0.00010 0.00008 0.00012 0.00008 0.00006 0.00027 0.00028 0.00031 0.00023 0.00025 0.00027 0.00015 0.00016 0.00019 0.00037 0.00032 0.00043 0.00027 0.00022 0.00032 0.00032 0.00026 0.00037 -0.00006 -0.00005 -0.00010 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="136">0.00001 -0.00013 0.00002 0.00001 0.00004 -0.00001 0.00008 0.00004 -0.00013 0.00005 0.00003 0.00006 0.00003 0.00002 0.00006 0.00003 0.00003 0.00005 0.00003 0.00006 0.00003 0.00002 0.00006 0.00003 0.00004 -0.00001 -0.00006 0.00011 -0.00014 0.00005 0.00005 -0.00001 -0.00009 0.00004 0.00006 -0.00004 0.00004 0.00004 -0.00005 -0.00009 0.00024 -0.00010 -0.00004 -0.00005 0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00004 -0.00006 0.00002 0.00000 0.00002 -0.00005 0.00006 -0.00004 0.00000 0.00002 0.00002 -0.00008 0.00001 0.00000 0.00006 0.00010 -0.00011 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00025 -0.00025 -0.00023 -0.00049 -0.00049 -0.00047 -0.00039 -0.00039 -0.00036 -0.00095 -0.00064 -0.00076 -0.00076 -0.00045 -0.00057 -0.00078 -0.00047 -0.00059 0.00048 0.00053 0.00053 0.00032 0.00036 0.00037 0.00034 0.00038 0.00039 0.00036 0.00034 0.00038 0.00044 0.00042 0.00046 0.00038 0.00036 0.00040 -0.00013 -0.00013 -0.00017 -0.00016 -0.00016 -0.00020 -0.00015 -0.00015 -0.00019 -0.00011 -0.00012 -0.00009 -0.00026 -0.00027 -0.00024 -0.00029 -0.00030 -0.00027 -0.00005 -0.00003 -0.00002 -0.00005 -0.00004 -0.00002 -0.00008 -0.00006 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="136">0.00003 -0.00002 0.00009 0.00002 0.00006 -0.00005 0.00011 0.00005 -0.00005 0.00006 0.00002 0.00008 0.00004 0.00003 0.00006 0.00004 0.00004 0.00004 0.00005 0.00006 0.00003 0.00001 0.00006 0.00004 0.00005 0.00016 -0.00005 0.00003 -0.00013 -0.00001 -0.00001 -0.00007 0.00002 0.00004 0.00001 -0.00013 0.00012 0.00012 0.00002 -0.00012 0.00020 -0.00019 -0.00003 -0.00007 -0.00002 0.00000 0.00002 0.00006 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00004 0.00005 0.00001 0.00001 -0.00011 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00071 -0.00074 -0.00055 -0.00079 -0.00082 -0.00063 -0.00081 -0.00083 -0.00065 -0.00119 -0.00082 -0.00091 -0.00114 -0.00078 -0.00087 -0.00106 -0.00070 -0.00079 0.00045 0.00046 0.00044 0.00052 0.00053 0.00052 0.00044 0.00045 0.00043 0.00056 0.00051 0.00052 0.00057 0.00052 0.00054 0.00049 0.00045 0.00046 0.00014 0.00016 0.00014 0.00007 0.00009 0.00007 -0.00001 0.00001 -0.00001 0.00027 0.00021 0.00033 0.00001 -0.00005 0.00007 0.00003 -0.00003 0.00009 -0.00011 -0.00009 -0.00011 -0.00005 -0.00002 -0.00005 -0.00011 -0.00009 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="136">3.59757 2.95663 2.93708 2.92642 2.09466 2.94067 2.92789 2.10084 2.88735 2.10138 2.09310 2.91958 2.09565 2.09640 2.09049 2.09069 2.08690 2.08941 2.08997 2.09034 2.07977 2.07889 2.08930 2.09081 2.08872 1.97875 1.97997 1.86171 1.90326 1.85285 1.87990 1.96889 1.97830 1.86177 1.91651 1.84809 1.88272 2.03498 1.91353 1.89701 1.85883 1.89881 1.85216 2.00283 1.91363 1.87906 1.91469 1.89946 1.84741 1.92844 1.94982 1.95031 1.87553 1.87485 1.88149 1.96185 1.94271 1.92721 1.88010 1.87510 1.87317 1.94376 1.82117 1.82534 1.95797 1.98075 1.92384 1.93479 1.93728 1.95493 1.88276 1.87450 1.87643 3.02302 -1.06827 1.00113 -1.07682 1.11508 -3.09870 0.99003 -3.10126 -1.03186 -0.93320 1.17971 -3.08604 3.12596 -1.04431 0.97312 1.10500 -3.06528 -1.04784 3.08091 -1.11524 0.99440 -0.97895 1.10809 -3.06545 1.02459 3.11163 -1.06192 -1.00028 1.16344 -3.11774 3.05801 -1.06145 0.94055 1.02977 -3.08970 -1.08770 0.97456 -1.13636 3.06818 -3.08899 1.08327 -0.99537 -1.08270 3.08957 1.01092 -1.04781 -3.08186 1.00647 3.09377 1.05971 -1.13514 1.10411 -0.92995 -3.12481 -3.01209 -0.91996 1.17765 1.10793 -3.08312 -0.98551 -0.90583 1.18630 -2.99927</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">0.000045 0.000012 0.004120 0.000965</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">-7.445151e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">8 3 4 6 10 5 7 11 8 12 13 9 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.9037 1.5646 1.5542 1.5486 1.1084 1.5562 1.5493 1.1117 1.5279 1.112 1.1076 1.5449 1.1089 1.1093 1.1062 1.1063 1.1043 1.1056 1.1059 1.1061 1.1005 1.1001 1.1056 1.1064 1.1053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 3 4 4 6 2 2 2 5 5 7 2 2 2 8 8 12 3 3 3 9 9 14 2 2 2 16 16 17 3 3 3 19 19 20 1 1 1 4 4 22 5 5 5 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 6 10 6 10 10 5 7 11 7 11 11 8 12 13 12 13 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">113.3644 113.4465 106.6663 109.0558 106.1613 107.7105 112.8131 113.3466 106.6689 109.8069 105.8949 107.8654 116.5893 109.6362 108.6981 106.4916 108.805 106.1223 114.758 109.644 107.6621 109.7027 108.8277 105.8477 110.4918 111.7174 111.7459 107.4585 107.4199 107.8012 112.4068 111.3075 110.4224 107.7232 107.4342 107.3238 111.3694 104.343 104.5817 112.1826 113.4878 110.2342 110.8538 110.9975 112.0096 107.8744 107.4016 107.5128</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">4 4 4 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 4 4 4 10 10 10 2 2 2 7 7 7 11 11 11 2 2 2 5 5 5 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">5 7 11 5 7 11 5 7 11 8 12 13 8 12 13 8 12 13 16 17 18 16 17 18 16 17 18 9 14 15 9 14 15 9 14 15 19 20 21 19 20 21 19 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">173.2473 -61.165 57.3923 -61.6516 63.9361 -177.5065 56.7707 -177.6416 -59.0843 -53.4007 67.6393 -176.765 179.1698 -59.7902 55.8055 63.3726 -175.5874 -59.9917 176.4976 -63.9246 56.9498 -56.1194 63.4584 -175.6672 58.6797 178.2575 -60.8681 -57.3438 66.6307 -178.6636 175.1786 -60.8469 53.8588 58.973 -177.0525 -62.3468 55.8301 -65.1175 175.786 -176.9904 62.062 -57.0345 -62.0339 177.0185 57.922 -60.0501 -176.5897 57.6474 177.2596 60.72 -65.0429 63.259 -53.2806 -179.0435 -172.574 -52.705 67.4807 63.4827 -176.6483 -56.4626 -51.8937 67.9753</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.6492"
                                 y3="1.6004"
                                 z3="-0.0104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.0929"
                                 y3="-0.3588"
                                 z3="-0.6352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.8002"
                                 y3="-0.1110"
                                 z3="0.6183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.5132"
                                 y3="-0.8839"
                                 z3="-0.3054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.1562"
                                 y3="0.5621"
                                 z3="0.3034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.5533"
                                 y3="-1.3084"
                                 z3="-1.6551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.0621"
                                 y3="-1.3856"
                                 z3="1.4328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.3480"
                                 y3="-0.0255"
                                 z3="0.6428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.0315"
                                 y3="1.9108"
                                 z3="-0.3910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.2235"
                                 y3="0.6009"
                                 z3="-1.1486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.2650"
                                 y3="0.5837"
                                 z3="1.2776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.4428"
                                 y3="-1.8939"
                                 z3="0.1164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.0711"
                                 y3="-0.9968"
                                 z3="-1.2451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.7885"
                                 y3="-0.1001"
                                 z3="-0.2987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.6950"
                                 y3="0.7215"
                                 z3="1.2465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.0758"
                                 y3="-1.3962"
                                 z3="-2.5481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.6852"
                                 y3="-2.3150"
                                 z3="-1.2465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.5281"
                                 y3="-0.9404"
                                 z3="-1.9870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.1294"
                                 y3="-1.8568"
                                 z3="1.7549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.6415"
                                 y3="-2.1192"
                                 z3="0.8639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.6305"
                                 y3="-1.1502"
                                 z3="2.3396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.3251"
                                 y3="-0.4935"
                                 z3="0.7984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.8759"
                                 y3="0.0809"
                                 z3="1.6228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.0129"
                                 y3="2.3926"
                                 z3="-0.4511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.3606"
                                 y3="2.5775"
                                 z3="0.1597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.6570"
                                 y3="1.8042"
                                 z3="-1.4131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 Cl 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">131.5386</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17Cl/c1-4-7(2)8(3)5-6-9/h7-8H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,5,4,8,3,2,1/rA:26ClCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.280779 0.000000 3.901604 1.558940 0.000000 2.747593 1.549758 2.608144 0.000000 4.926297 2.605279 1.546273 3.990746 0.000000 4.628408 1.536070 2.581293 2.504459 3.147027 0.000000 4.977225 2.581660 1.535124 3.147255 2.503225 3.130489 0.000000 1.777904 2.613398 3.149456 1.527359 4.555028 3.917106 3.755363 0.000000 4.706395 3.118300 2.573414 4.514706 1.522082 3.761153 3.890017 4.898777 0.000000 2.859811 1.096203 2.162568 2.139847 2.787971 2.122590 3.501796 2.848682 2.715662 0.000000 3.344426 2.162222 1.097143 2.796736 2.127480 3.501984 2.130164 2.757148 2.768744 2.474949 0.000000 3.698866 2.177996 2.908898 1.096801 4.361159 2.732295 2.875031 2.141822 5.177254 3.051384 3.225441 0.000000 2.933280 2.166171 3.535713 1.098651 4.764251 2.674448 4.139958 2.141089 5.100485 2.444501 3.784093 1.747350 0.000000 5.704682 2.912494 2.189599 4.372529 1.095827 2.880265 2.762437 5.222607 2.150648 3.207160 3.052926 4.614534 5.031447 0.000000 5.559922 3.532737 2.162859 4.763890 1.097794 4.138436 2.672254 5.133645 2.129806 3.777392 2.434103 5.023826 5.645913 1.752544 0.000000 4.694882 2.176161 3.527776 2.712614 4.116772 1.095867 4.140349 4.150127 4.475494 2.443118 4.321126 3.035779 2.416309 3.865733 5.153734 0.000000 5.289284 2.192224 2.889346 2.786876 3.583816 1.094347 2.860854 4.244004 4.516834 3.055780 3.866537 2.561875 3.055298 3.198121 4.413012 1.765638 0.000000 5.273751 2.189352 2.829369 3.475698 2.810329 1.093534 3.479999 4.772530 3.306050 2.479238 3.817842 3.762938 3.675301 2.268274 3.818257 1.759285 1.774358 0.000000 4.773797 2.829487 2.188527 2.808826 3.473593 3.479732 1.093484 3.275353 4.734731 3.820359 2.490430 2.271095 3.818612 3.791316 3.672656 4.332444 3.086626 4.098532 0.000000 5.745427 2.890407 2.191112 3.584043 2.787193 2.861282 1.094313 4.510939 4.238841 3.863590 3.061302 3.181576 4.414868 2.596924 3.053821 3.887620 2.325217 3.087079 1.774593 0.000000 5.603939 3.527869 2.175364 4.117012 2.711907 4.140412 1.095800 4.469065 4.121492 4.321019 2.449254 3.865344 5.155138 3.066643 2.414806 5.182817 3.887218 4.332894 1.759107 1.765438 0.000000 2.344230 3.538428 4.146908 2.157259 5.603924 4.661085 4.521706 1.094513 5.990701 3.822099 3.778731 2.443215 2.449841 6.223704 6.157810 4.750987 4.856129 5.613530 3.834977 5.226309 5.231111 0.000000 2.360978 2.910496 2.864849 2.186400 4.269684 4.309965 3.289159 1.092977 4.761481 3.268254 2.226078 2.521240 3.069917 5.047925 4.630885 4.776881 4.531275 5.065661 2.791659 4.217638 3.784739 1.763449 0.000000 5.734211 4.153323 3.508229 5.589478 2.157298 4.603982 4.650752 5.981895 1.094938 3.764436 3.716380 6.208816 6.161617 2.507416 2.403223 5.319068 5.311530 3.958852 5.589133 4.895539 4.717040 7.075385 5.791838 0.000000 4.130636 3.371407 2.784312 4.522868 2.171512 4.364109 4.173254 4.556612 1.094471 2.850959 2.534813 5.277722 5.150306 3.068969 2.531105 5.018537 5.135185 4.124560 4.870681 4.757499 4.326726 5.638685 4.341498 1.771259 0.000000 4.533482 2.888918 2.920391 4.301517 2.176783 3.311344 4.316002 4.859481 1.093756 2.248148 3.266060 5.062023 4.666107 2.479625 3.053384 3.812267 4.235559 2.806921 5.076683 4.536302 4.776185 5.915359 4.966672 1.763554 1.777511 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5995782 0.7948012 0.6889698</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                            delimiter="|"
                            dictRef="x:label"
                            size="132">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   C  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  H  1S|2S|11  H  1S|2S|12  H  1S|2S|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="132">0.74380 1.22408 0.97348 1.01240 1.07884 0.92085 1.80241 1.78645 1.80006 0.22762 0.22849 0.22770 0.91610 0.71811 0.88756 0.96425 0.60239 0.90769 1.17432 0.81413 0.72255 0.56943 0.84700 0.90472 0.86896 0.00044 0.08208 0.03039 1.17433 0.81412 0.72403 0.56517 0.87012 0.87662 0.87113 0.03041 0.03671 0.05418 1.17428 0.81417 0.72389 0.61789 0.87875 0.88962 0.90099 0.08205 0.15990 0.16192 1.17427 0.81420 0.72452 0.61689 0.87916 0.87958 0.91174 0.14574 0.09245 0.16750 1.17421 0.81428 0.72396 0.70155 0.91990 0.90442 0.90078 0.22367 0.20410 0.20032 1.17421 0.81427 0.72425 0.69824 0.91996 0.89489 0.90978 0.24223 0.16744 0.22349 1.17431 0.81413 0.72736 0.78447 0.95818 0.76463 0.92638 0.25478 0.07571 0.19153 1.17421 0.81434 0.72576 0.67519 0.92373 0.88568 0.91678 0.22531 0.15252 0.21820 0.52147 0.24547 0.52433 0.27028 0.51655 0.27287 0.51556 0.25872 0.51992 0.27591 0.51916 0.28374 0.51512 0.26942 0.51638 0.26680 0.51689 0.25399 0.51843 0.26493 0.51603 0.26233 0.51509 0.26842 0.51561 0.21341 0.51621 0.21624 0.51557 0.27060 0.51474 0.26723 0.51718 0.26367</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6380 -1.7424 0.5431</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9334</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.4110 -68.4190 -64.5701</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.3824 1.1241 0.1284</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.6110 -1.6190 2.2300 -5.3824 1.1241 0.1284</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-48.3951 -28.8304 1.4855 -18.0543 -22.2048 3.5976 -11.6720 -7.3647 -0.1929 -1.7516</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1440.1161 -703.2120 -404.9500 -113.3682 6.2695 -68.8580 1.4711 -9.2625 3.9792 -368.5896 -300.9679 -191.7031 -1.5833 -4.3044 -26.4127</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="2.611823"
                                 y3="1.699533"
                                 z3="0.051654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.08547"
                                 y3="-0.364489"
                                 z3="-0.642762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.790403"
                                 y3="-0.118453"
                                 z3="0.630131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.509956"
                                 y3="-0.894318"
                                 z3="-0.31777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.148902"
                                 y3="0.567157"
                                 z3="0.304466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.580479"
                                 y3="-1.305868"
                                 z3="-1.676416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.036182"
                                 y3="-1.401131"
                                 z3="1.463622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.333259"
                                 y3="-0.076997"
                                 z3="0.676602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.030476"
                                 y3="1.923558"
                                 z3="-0.425585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.226466"
                                 y3="0.622418"
                                 z3="-1.127241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.231543"
                                 y3="0.600658"
                                 z3="1.267636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.439922"
                                 y3="-1.922372"
                                 z3="0.10018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.079429"
                                 y3="-0.984894"
                                 z3="-1.263444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.781915"
                                 y3="-0.123048"
                                 z3="-0.289401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.686009"
                                 y3="0.722017"
                                 z3="1.262689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.050112"
                                 y3="-1.395953"
                                 z3="-2.580815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.72441"
                                 y3="-2.324457"
                                 z3="-1.269337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.567212"
                                 y3="-0.928139"
                                 z3="-1.997666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.093946"
                                 y3="-1.895003"
                                 z3="1.764837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.637115"
                                 y3="-2.138217"
                                 z3="0.899104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.594068"
                                 y3="-1.159904"
                                 z3="2.387798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.348082"
                                 y3="-0.482112"
                                 z3="0.807841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.843664"
                                 y3="0.046788"
                                 z3="1.653939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.017814"
                                 y3="2.41436"
                                 z3="-0.506732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.354161"
                                 y3="2.609185"
                                 z3="0.119025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.633052"
                                 y3="1.808982"
                                 z3="-1.450555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 Cl 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">131.5386</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17Cl/c1-4-7(2)8(3)5-6-9/h7-8H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,5,4,8,3,2,1/rA:26ClCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.335395 0.000000 3.900622 1.564591 0.000000 2.842297 1.554187 2.606172 0.000000 4.900071 2.599543 1.556161 3.988775 0.000000 4.712691 1.548588 2.602727 2.526897 3.145166 0.000000 4.991564 2.601842 1.549315 3.148497 2.540855 3.174363 0.000000 1.903737 2.622199 3.124282 1.527946 4.543477 3.941661 3.704843 0.000000 4.672139 3.124028 2.611920 4.526224 1.544935 3.754499 3.951111 4.925364 0.000000 2.870523 1.108415 2.161312 2.145478 2.774024 2.161259 3.521590 2.860351 2.697975 0.000000 3.281901 2.163707 1.111691 2.789496 2.145946 3.524776 2.166336 2.717857 2.802360 2.438377 0.000000 3.807085 2.193969 2.917074 1.111971 4.372544 2.760143 2.874327 2.129723 5.206848 3.074897 3.243830 0.000000 3.036293 2.178536 3.545741 1.107611 4.769275 2.710845 4.161391 2.156963 5.104157 2.456720 3.776366 1.774064 0.000000 5.703554 2.899147 2.193554 4.360713 1.108949 2.858180 2.784631 5.205793 2.184446 3.210615 3.074494 4.605784 5.032315 0.000000 5.521700 3.534450 2.167912 4.766184 1.109349 4.145349 2.696305 5.116148 2.173406 3.768845 2.457469 5.036619 5.657234 1.769835 0.000000 4.803570 2.195727 3.556494 2.739371 4.124841 1.106209 4.187784 4.190844 4.471355 2.493551 4.344694 3.065358 2.454091 3.858917 5.171526 0.000000 5.391472 2.211329 2.911836 2.818363 3.587125 1.106324 2.901516 4.264633 4.523644 3.099746 3.903261 2.592602 3.107407 3.168564 4.420410 1.783811 0.000000 5.344971 2.210164 2.857332 3.506017 2.806081 1.104320 3.533586 4.805188 3.289108 2.525698 3.844923 3.798988 3.720254 2.245405 3.821602 1.781755 1.786192 0.000000 4.814236 2.858531 2.220076 2.812672 3.523884 3.525056 1.105644 3.221913 4.809314 3.847621 2.548424 2.263755 3.836971 3.819018 3.717491 4.376585 3.128598 4.154729 0.000000 5.787916 2.913891 2.206516 3.596126 2.816837 2.905613 1.105937 4.479063 4.290402 3.898732 3.100465 3.186382 4.451906 2.604615 3.068112 3.937960 2.360053 3.140136 1.786062 0.000000 5.596737 3.554973 2.195425 4.126209 2.762399 4.191242 1.106133 4.418685 4.196822 4.341257 2.492150 3.875520 5.182353 3.107000 2.449455 5.238909 3.935369 4.391667 1.782924 1.781898 0.000000 2.423524 3.572495 4.158231 2.194452 5.618824 4.720561 4.527296 1.100549 6.019757 3.835233 3.767960 2.493232 2.480422 6.237766 6.169851 4.816087 4.928904 5.677141 3.841830 5.253875 5.232639 0.000000 2.426716 2.921511 2.830865 2.210131 4.246462 4.335599 3.228963 1.100097 4.780758 3.268278 2.182312 2.540623 3.103398 5.020099 4.596406 4.819904 4.556682 5.091049 2.745394 4.178498 3.716538 1.805240 0.000000 5.702244 4.167839 3.559348 5.611039 2.196636 4.598789 4.729390 6.020059 1.105580 3.757850 3.768448 6.248759 6.173283 2.557600 2.470824 5.313424 5.319554 3.936932 5.681517 4.960712 4.814636 7.116339 5.823046 0.000000 4.069526 3.390516 2.831795 4.546262 2.199064 4.376053 4.241661 4.596034 1.106385 2.828216 2.571723 5.323746 5.159280 3.109725 2.577439 5.030135 5.163813 4.127765 4.958281 4.819379 4.405782 5.669363 4.375834 1.788091 0.000000 4.504173 2.886143 2.958770 4.297619 2.210957 3.295636 4.376472 4.879891 1.105277 2.229411 3.288288 5.076509 4.650082 2.530001 3.106752 3.792378 4.236011 2.792042 5.140730 4.593615 4.852706 5.929684 4.983048 1.781811 1.783729 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5370790 0.7951313 0.6845297</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= 131 131 131 131 131 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="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= 4278 NPrTT= 20339 LenC2= 4125 LenP2D= 14179.</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= 132 RedAO= T EigKep= 2.97D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 131 131 131 131 131 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">-774.292544677030</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.373147388087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080602711058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.567057744394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193910356306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.567712128576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000654384182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.569886917913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002174789337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.569896491887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009573974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.569899235556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002743669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.570076633080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177397524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.570077027375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000394295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.570077021955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.570077045238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.570077045619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.570077045658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.570077045660</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">-774.570077046</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.719502146264e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.957468474234e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.433704941549e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=39779741.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72458 IEndB=       72458 NGot=   939524096 MDV=   900920608</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920608 LenY=   900902743</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=   8778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.51025661e-01 -6.85525814e-01 2.13665388e-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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006749190 0.039051904 -0.014258381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000543513 -0.002818732 0.000928670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003743406 -0.004686594 -0.001331247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003632235 0.005100986 -0.000028016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004939191 0.000894721 0.000012661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000108174 0.000671412 -0.000627207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002453175 -0.000291605 0.001587784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004434370 -0.036905514 0.012816704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003075562 0.002640530 -0.003156454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001374960 0.008423142 -0.001157801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005539208 0.006935186 0.003713723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000350264 -0.006945701 0.005207768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002545274 0.000060340 -0.005937371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003723616 -0.006402169 -0.003859244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002432857 -0.001767713 0.007348052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004172317 -0.000787031 -0.005341855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001644191 -0.006901169 0.002383431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007013563 0.001484073 -0.001645529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006291425 -0.005242573 0.001955581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003343663 -0.005013258 -0.003617104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003962565 0.001503558 0.005243846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005123453 -0.001949757 0.000612081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003895381 0.002079933 0.004512221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005735426 0.004792028 -0.001276469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004934253 0.004857547 0.002548808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003516340 0.001216456 -0.006634652</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039051904</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007550042</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">-774.577346548652</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.577357261865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010713213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.577357185642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000076224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.577357327175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.577357328454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.577357329067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.577357329086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-774.577357329</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.714338602270e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.945413503864e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.377002264466e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=39779741.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72458 IEndB=       72458 NGot=   939524096 MDV=   900920608</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920608 LenY=   900902743</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=   8778 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="132">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="132">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="132">-100.677567 -9.952057 -9.904470 -9.898389 -9.896883 -9.886517 -9.881061 -9.880485 -9.876589 -9.156245 -6.981720 -6.968549 -6.968381 -0.768299 -0.736001 -0.688984 -0.648406 -0.643376 -0.575002 -0.561270 -0.532658 -0.470968 -0.428649 -0.423445 -0.399132 -0.383322 -0.372261 -0.366983 -0.359356 -0.337572 -0.335754 -0.325238 -0.315001 -0.308630 -0.298304 -0.293296 -0.268686 -0.265706 -0.260636 -0.244390 -0.242517 -0.022584 0.075168 0.077896 0.090757 0.107133 0.112775 0.123021 0.129070 0.139250 0.145548 0.153880 0.155928 0.157718 0.165559 0.170485 0.174975 0.186205 0.189882 0.196944 0.203119 0.210599 0.227857 0.233816 0.239392 0.242840 0.249135 0.288460 0.290051 0.304825 0.316518 0.322279 0.322909 0.333242 0.359446 0.369988 0.384616 0.406975 0.422655 0.431811 0.442506 0.454814 0.464987 0.484985 0.502142 0.509375 0.554602 0.575118 0.599249 0.634291 0.684210 0.722338 0.747243 0.776528 0.860816 0.895337 0.898760 0.916830 0.971310 0.984054 0.996559 1.029332 1.052635 1.073759 1.085519 1.095408 1.099969 1.106160 1.140749 1.152456 1.160400 1.204104 1.212765 1.227888 1.274483 1.319657 1.333476 1.372540 1.444750 5.913687 5.924475 5.941946 8.665427 22.458666 22.530991 22.594454 22.630657 22.652129 22.671914 22.685578 22.689895 217.537721</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="132">137.017168 15.958301 15.957306 15.959336 15.959491 15.958388 15.956848 15.956832 15.957586 21.398295 20.480098 20.497173 20.497453 1.970384 1.711247 1.653369 1.604714 1.482647 1.409910 1.461770 1.328475 1.298948 0.931735 0.942845 1.056383 1.211364 1.072736 0.977720 1.206627 1.243612 1.067575 1.145004 1.338228 1.240138 1.192549 1.183259 1.306871 1.330347 1.315198 2.253704 2.225299 2.368357 1.094853 1.039559 1.079826 1.072515 0.977324 1.065117 1.054826 1.192119 1.216637 1.023128 1.002685 1.298117 0.975735 1.077298 1.072555 0.996811 1.013097 1.183059 1.163477 1.233767 1.092587 1.288455 1.365945 1.198996 1.416881 1.459907 1.533408 1.254402 1.710102 1.382598 1.447698 1.840534 1.698560 1.934531 1.665901 2.271648 1.715927 1.703691 2.186088 2.564654 2.405455 2.318844 1.957166 2.078748 1.773111 2.060741 2.142625 2.799424 2.135766 3.012219 2.850958 2.669538 2.983678 3.091209 2.947911 3.229948 3.109034 3.191001 3.082723 2.658404 2.707926 2.924824 2.632583 2.651065 2.872444 2.650869 2.724010 2.613442 2.642554 2.633120 2.750784 2.676643 2.684780 2.756952 2.714478 2.880024 2.809705 16.522050 16.548930 16.540298 34.757125 57.417892 57.407103 57.402908 57.394453 57.390486 57.393346 57.387400 57.374281 561.703826</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.714338602270D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT691.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T14:16:08.000+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 C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.022277 -0.014017 -0.016800 -0.403457 -0.406059 -0.767188 -0.768750 -0.671477 -0.711721 0.233063 0.205386 0.210579 0.225718 0.204168 0.197103 0.215462 0.216817 0.229120 0.216641 0.221645 0.216491 0.270981 0.267549 0.213827 0.218035 0.219159</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="36">-9.88652 -9.88106 -9.88048 -9.87659 -9.15624 -6.98172 -6.96855 -6.96838 -0.76830 -0.73600 -0.68898 -0.64841 -0.64338 -0.57500 -0.56127 -0.53266 -0.47097 -0.42865 -0.42344 -0.39913 -0.38332 -0.37226 -0.36698 -0.35936 -0.33757 -0.33575 -0.32524 -0.31500 -0.30863 -0.29830 -0.29330 -0.26869 -0.26571 -0.26064 -0.24439 -0.24252</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.02258 0.07517 0.07790 0.09076 0.10713 0.11278 0.12302 0.12907 0.13925 0.14555 0.15388 0.15593 0.15772 0.16556 0.17048 0.17498 0.18621 0.18988 0.19694 0.20312 0.21060 0.22786 0.23382 0.23939 0.24284 0.24914 0.28846 0.29005 0.30482 0.31652 0.32228 0.32291 0.33324 0.35945 0.36999 0.38462 0.40697 0.42265 0.43181 0.44251 0.45481 0.46499 0.48499 0.50214 0.50938 0.55460 0.57512 0.59925 0.63429 0.68421 0.72234 0.74724 0.77653 0.86082 0.89534 0.89876 0.91683 0.97131 0.98405 0.99656 1.02933 1.05263 1.07376 1.08552 1.09541 1.09997 1.10616 1.14075 1.15246 1.16040 1.20410 1.21277 1.22789 1.27448 1.31966 1.33348 1.37254 1.44475 5.91369 5.92448 5.94195 8.66543 22.45867 22.53099 22.59445 22.63066 22.65213 22.67191 22.68558 22.68990 217.53772</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="132">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="132">-100.67757 -9.95206 -9.90447 -9.89839 -9.89688 -9.88652 -9.88106 -9.88048 -9.87659 -9.15624 -6.98172 -6.96855 -6.96838 -0.76830 -0.73600 -0.68898 -0.64841 -0.64338 -0.57500 -0.56127 -0.53266 -0.47097 -0.42865 -0.42344 -0.39913 -0.38332 -0.37226 -0.36698 -0.35936 -0.33757 -0.33575 -0.32524 -0.31500 -0.30863 -0.29830 -0.29330 -0.26869 -0.26571 -0.26064 -0.24439 -0.24252 -0.02258 0.07517 0.07790 0.09076 0.10713 0.11278 0.12302 0.12907 0.13925 0.14555 0.15388 0.15593 0.15772 0.16556 0.17048 0.17498 0.18621 0.18988 0.19694 0.20312 0.21060 0.22786 0.23382 0.23939 0.24284 0.24914 0.28846 0.29005 0.30482 0.31652 0.32228 0.32291 0.33324 0.35945 0.36999 0.38462 0.40697 0.42265 0.43181 0.44251 0.45481 0.46499 0.48499 0.50214 0.50938 0.55460 0.57512 0.59925 0.63429 0.68421 0.72234 0.74724 0.77653 0.86082 0.89534 0.89876 0.91683 0.97131 0.98405 0.99656 1.02933 1.05263 1.07376 1.08552 1.09541 1.09997 1.10616 1.14075 1.15246 1.16040 1.20410 1.21277 1.22789 1.27448 1.31966 1.33348 1.37254 1.44475 5.91369 5.92448 5.94195 8.66543 22.45867 22.53099 22.59445 22.63066 22.65213 22.67191 22.68558 22.68990 217.53772</array>
                        <matrix cols="132"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="132">0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 -0.00116 0.00000 -0.00001 0.02224 0.01678 0.01398 -0.01179 0.00951 -0.00519 -0.00759 0.00527 0.00330 0.00316 0.00108 0.00020 -0.00498 -0.00006 -0.00023 0.00341 -0.00255 -0.00106 -0.00083 0.00195 0.00093 0.00061 -0.00042 0.00039 0.00018 0.00022 -0.00002 -0.00003 -0.00953 0.00211 -0.00266 0.00234 0.00115 -0.00009 0.00094 0.00055 -0.00016 -0.00250 0.00127 0.00093 -0.00075 0.00053 -0.00043 -0.00125 0.00064 -0.00052 -0.00141 0.00038 -0.00062 -0.00020 0.00125 0.00215 0.00210 0.00110 0.00001 -0.00004 -0.00127 0.00167 0.00249 -0.00030 0.00096 -0.00111 -0.00009 0.00100 0.00577 0.00045 -0.00069 0.00777 -0.00034 -0.00209 0.00648 0.00119 0.00299 -0.00227 0.00912 -0.00890 0.01296 -0.00300 -0.00218 0.00758 -0.00138 0.01582 -0.00397 -0.00071 0.00917 0.00259 -0.00713 -0.00601 0.00195 0.00013 0.00712 0.00007 0.00000 -0.00547 0.00407 -0.00036 0.00019 0.00068 -0.00287 0.00383 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                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="132">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   C  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  H  1S|2S|11  H  1S|2S|12  H  1S|2S|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="132">0.74382 1.22405 0.97383 1.01262 1.07825 0.93100 1.80224 1.78492 1.80036 0.22801 0.22924 0.22810 0.90945 0.69066 0.88622 0.98626 0.63729 0.94396 1.17435 0.81414 0.72206 0.57845 0.84167 0.90092 0.86436 -0.00219 0.08169 0.02786 1.17436 0.81413 0.72264 0.57867 0.86696 0.86998 0.86434 0.02908 0.04235 0.05782 1.17430 0.81419 0.72445 0.62381 0.88023 0.88211 0.89632 0.08398 0.15038 0.15914 1.17432 0.81422 0.72291 0.63399 0.87268 0.87131 0.90385 0.14236 0.09487 0.16117 1.17424 0.81431 0.72242 0.71236 0.91390 0.89775 0.89462 0.22384 0.20361 0.20189 1.17425 0.81430 0.72268 0.70880 0.91300 0.88787 0.90370 0.24221 0.16904 0.22246 1.17448 0.81408 0.73248 0.79092 0.95398 0.70359 0.91538 0.23786 0.09709 0.19216 1.17425 0.81437 0.72398 0.68985 0.91785 0.87685 0.90836 0.22788 0.15743 0.21782 0.51593 0.25298 0.51843 0.27808 0.50936 0.28467 0.51144 0.26308 0.51468 0.28871 0.51436 0.29216 0.51090 0.27634 0.51152 0.27575 0.51240 0.26060 0.51351 0.27407 0.51128 0.27077 0.51077 0.27432 0.51186 0.22329 0.51263 0.22118 0.51102 0.27723 0.50988 0.27248 0.51256 0.26932</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 C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.090279 -0.003301 -0.020339 -0.388908 -0.391674 -0.758942 -0.758321 -0.612043 -0.708653 0.231088 0.203492 0.205967 0.225486 0.196612 0.193489 0.212767 0.212733 0.227003 0.212412 0.217947 0.214906 0.264850 0.266189 0.211750 0.217644 0.218125</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">-2.82913390e-01 -8.25972809e-01 2.05856061e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7191 -2.0994 0.5232</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2800</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.7923 -68.7484 -64.6458</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.2020 1.1151 -0.1497</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.7301 -1.6863 2.4164 -6.2020 1.1151 -0.1497</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-46.5598 -32.1504 -0.6357 -19.2123 -25.3644 2.7080 -11.1463 -8.7165 -1.3642 -1.9194</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1424.0446 -734.9629 -417.7044 -124.9386 -3.1621 -77.6852 -0.3621 -19.9894 3.2955 -373.9142 -300.4545 -200.0641 -3.4063 -7.3778 -29.0157</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">-774.5773573</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.831E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.454E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.5428129,-1.2537131,1.7965261,-4.6110124,0.8290807,-0.1112995</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H17Cl1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2829134 -0.8259728 0.2058561</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="2.61182336"
                        y3="1.69953281"
                        z3="0.05165406">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000004586 0.000023973 -0.000011351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000031411 0.000007068 0.000016094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000015335 0.000002739 -0.000024823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000027751 0.000016622 0.000026191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000019605 -0.000015363 0.000026920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005604 0.000003430 -0.000000132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004245 -0.000025913 0.000007319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003351 0.000005148 -0.000051725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003713 -0.000005470 0.000009193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006961 0.000023434 -0.000011959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006427 0.000022344 0.000005999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001119 -0.000019187 -0.000015603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005878 0.000017380 -0.000009093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005805 -0.000019224 0.000003420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001062 -0.000011875 0.000022739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008811 0.000004688 -0.000017843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000572 -0.000007164 0.000006671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000015405 0.000007390 -0.000002782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000017322 -0.000009140 -0.000002682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002175 -0.000020822 -0.000007578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000343 -0.000003470 0.000015524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008721 0.000002677 -0.000001042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014744 -0.000008851 -0.000002414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000026016 0.000003995 0.000010899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002021 0.000006897 0.000015062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000408 -0.000001305 -0.000007005</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.08547048"
                        y3="-0.36448902"
                        z3="-0.64276195"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.79040284"
                        y3="-0.11845319"
                        z3="0.63013132"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.50995599"
                        y3="-0.89431826"
                        z3="-0.3177704"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.14890174"
                        y3="0.56715688"
                        z3="0.30446641"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.58047894"
                        y3="-1.30586848"
                        z3="-1.67641637"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.03618166"
                        y3="-1.40113096"
                        z3="1.46362207"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.33325881"
                        y3="-0.07699654"
                        z3="0.6766021"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.03047561"
                        y3="1.92355788"
                        z3="-0.42558527"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.22646588"
                        y3="0.6224176"
                        z3="-1.12724067"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.23154318"
                        y3="0.60065795"
                        z3="1.26763643"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.43992243"
                        y3="-1.92237154"
                        z3="0.10017967"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.07942891"
                        y3="-0.98489417"
                        z3="-1.26344425"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.78191453"
                        y3="-0.12304804"
                        z3="-0.28940126"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.68600887"
                        y3="0.72201685"
                        z3="1.26268902"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.05011247"
                        y3="-1.39595265"
                        z3="-2.58081515"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.72441003"
                        y3="-2.32445727"
                        z3="-1.26933661"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.56721208"
                        y3="-0.92813949"
                        z3="-1.9976662"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.09394595"
                        y3="-1.89500301"
                        z3="1.7648373"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.6371148"
                        y3="-2.13821714"
                        z3="0.89910417"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.59406791"
                        y3="-1.15990358"
                        z3="2.38779839"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.34808202"
                        y3="-0.48211215"
                        z3="0.80784077"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.84366426"
                        y3="0.04678839"
                        z3="1.65393882"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.0178137"
                        y3="2.41435989"
                        z3="-0.50673233"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.35416115"
                        y3="2.60918537"
                        z3="0.11902528"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.63305162"
                        y3="1.8089819"
                        z3="-1.45055535"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">131.5386</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H17Cl/c1-4-7(2)8(3)5-6-9/h7-8H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,5,4,8,3,2,1/rA:26ClCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102790</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-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(C8H17Cl)]</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">#pfreq=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="2.61182"
                        y3="1.69953"
                        z3="0.05165"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.08547"
                        y3="-0.36449"
                        z3="-0.64276"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.7904"
                        y3="-0.11845"
                        z3="0.63013"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.50996"
                        y3="-0.89432"
                        z3="-0.31777"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.1489"
                        y3="0.56716"
                        z3="0.30447"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.58048"
                        y3="-1.30587"
                        z3="-1.67642"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.03618"
                        y3="-1.40113"
                        z3="1.46362"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.33326"
                        y3="-0.0770"
                        z3="0.6766"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.03048"
                        y3="1.92356"
                        z3="-0.42559"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.22647"
                        y3="0.62242"
                        z3="-1.12724"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.23154"
                        y3="0.60066"
                        z3="1.26764"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.43992"
                        y3="-1.92237"
                        z3="0.10018"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.07943"
                        y3="-0.98489"
                        z3="-1.26344"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.78192"
                        y3="-0.12305"
                        z3="-0.2894"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.68601"
                        y3="0.72202"
                        z3="1.26269"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.05011"
                        y3="-1.39595"
                        z3="-2.58082"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.72441"
                        y3="-2.32446"
                        z3="-1.26934"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.56721"
                        y3="-0.92814"
                        z3="-1.99767"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.09395"
                        y3="-1.8950"
                        z3="1.76484"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.63712"
                        y3="-2.13822"
                        z3="0.8991"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.59407"
                        y3="-1.1599"
                        z3="2.3878"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.34808"
                        y3="-0.48211"
                        z3="0.80784"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.84366"
                        y3="0.04679"
                        z3="1.65394"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.01781"
                        y3="2.41436"
                        z3="-0.50673"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.35416"
                        y3="2.60919"
                        z3="0.11903"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.63305"
                        y3="1.80898"
                        z3="-1.45056"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 17 Cl 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">131.5386</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/C8H17Cl/c1-4-7(2)8(3)5-6-9/h7-8H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,5,4,8,3,2,1/rA:26ClCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/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-8382.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=000102790-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102790</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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000398 0.000112 0.081231 0.025880</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">-2.474430e-05</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">561.7020677487</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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="2.611823"
                                 y3="1.699533"
                                 z3="0.051654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.08547"
                                 y3="-0.364489"
                                 z3="-0.642762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.790403"
                                 y3="-0.118453"
                                 z3="0.630131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.509956"
                                 y3="-0.894318"
                                 z3="-0.31777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.148902"
                                 y3="0.567157"
                                 z3="0.304466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.580479"
                                 y3="-1.305868"
                                 z3="-1.676416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.036182"
                                 y3="-1.401131"
                                 z3="1.463622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.333259"
                                 y3="-0.076997"
                                 z3="0.676602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.030476"
                                 y3="1.923558"
                                 z3="-0.425585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.226466"
                                 y3="0.622418"
                                 z3="-1.127241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.231543"
                                 y3="0.600658"
                                 z3="1.267636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.439922"
                                 y3="-1.922372"
                                 z3="0.10018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.079429"
                                 y3="-0.984894"
                                 z3="-1.263444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.781915"
                                 y3="-0.123048"
                                 z3="-0.289401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.686009"
                                 y3="0.722017"
                                 z3="1.262689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.050112"
                                 y3="-1.395953"
                                 z3="-2.580815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.72441"
                                 y3="-2.324457"
                                 z3="-1.269337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.567212"
                                 y3="-0.928139"
                                 z3="-1.997666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.093946"
                                 y3="-1.895003"
                                 z3="1.764837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.637115"
                                 y3="-2.138217"
                                 z3="0.899104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.594068"
                                 y3="-1.159904"
                                 z3="2.387798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.348082"
                                 y3="-0.482112"
                                 z3="0.807841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.843664"
                                 y3="0.046788"
                                 z3="1.653939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.017814"
                                 y3="2.41436"
                                 z3="-0.506732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.354161"
                                 y3="2.609185"
                                 z3="0.119025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.633052"
                                 y3="1.808982"
                                 z3="-1.450555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 Cl 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">131.5386</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17Cl/c1-4-7(2)8(3)5-6-9/h7-8H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,5,4,8,3,2,1/rA:26ClCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.335395 0.000000 3.900622 1.564591 0.000000 2.842296 1.554188 2.606172 0.000000 4.900071 2.599543 1.556161 3.988775 0.000000 4.712691 1.548587 2.602726 2.526897 3.145166 0.000000 4.991564 2.601842 1.549315 3.148497 2.540855 3.174363 0.000000 1.903738 2.622199 3.124283 1.527945 4.543477 3.941660 3.704843 0.000000 4.672139 3.124028 2.611920 4.526224 1.544935 3.754499 3.951111 4.925365 0.000000 2.870522 1.108416 2.161312 2.145478 2.774024 2.161259 3.521591 2.860351 2.697976 0.000000 3.281900 2.163707 1.111691 2.789495 2.145946 3.524775 2.166336 2.717857 2.802360 2.438377 0.000000 3.807086 2.193970 2.917074 1.111972 4.372544 2.760143 2.874327 2.129724 5.206848 3.074897 3.243829 0.000000 3.036293 2.178536 3.545741 1.107611 4.769275 2.710845 4.161391 2.156962 5.104157 2.456720 3.776365 1.774064 0.000000 5.703554 2.899147 2.193554 4.360713 1.108948 2.858180 2.784631 5.205794 2.184446 3.210615 3.074494 4.605784 5.032316 0.000000 5.521700 3.534450 2.167912 4.766184 1.109350 4.145348 2.696305 5.116148 2.173406 3.768845 2.457469 5.036619 5.657234 1.769835 0.000000 4.803571 2.195727 3.556493 2.739371 4.124841 1.106209 4.187784 4.190844 4.471355 2.493552 4.344693 3.065359 2.454091 3.858917 5.171526 0.000000 5.391471 2.211329 2.911836 2.818363 3.587125 1.106324 2.901516 4.264633 4.523644 3.099747 3.903261 2.592601 3.107407 3.168565 4.420411 1.783810 0.000000 5.344970 2.210164 2.857331 3.506017 2.806080 1.104320 3.533586 4.805187 3.289107 2.525697 3.844923 3.798988 3.720255 2.245405 3.821601 1.781755 1.786192 0.000000 4.814236 2.858530 2.220077 2.812672 3.523884 3.525056 1.105644 3.221913 4.809314 3.847621 2.548424 2.263754 3.836971 3.819018 3.717491 4.376585 3.128598 4.154728 0.000000 5.787916 2.913891 2.206516 3.596126 2.816837 2.905613 1.105937 4.479063 4.290402 3.898732 3.100465 3.186381 4.451906 2.604615 3.068112 3.937960 2.360053 3.140136 1.786062 0.000000 5.596737 3.554972 2.195425 4.126209 2.762400 4.191241 1.106132 4.418685 4.196822 4.341257 2.492151 3.875519 5.182352 3.106999 2.449455 5.238908 3.935368 4.391666 1.782924 1.781898 0.000000 2.423524 3.572495 4.158231 2.194452 5.618824 4.720561 4.527297 1.100549 6.019757 3.835233 3.767959 2.493232 2.480422 6.237766 6.169852 4.816088 4.928904 5.677141 3.841830 5.253875 5.232639 0.000000 2.426716 2.921512 2.830865 2.210131 4.246463 4.335598 3.228963 1.100097 4.780758 3.268278 2.182312 2.540623 3.103398 5.020099 4.596406 4.819904 4.556682 5.091049 2.745393 4.178498 3.716538 1.805240 0.000000 5.702244 4.167838 3.559348 5.611039 2.196636 4.598789 4.729390 6.020060 1.105580 3.757850 3.768448 6.248760 6.173283 2.557601 2.470824 5.313424 5.319554 3.936932 5.681517 4.960712 4.814636 7.116339 5.823046 0.000000 4.069525 3.390515 2.831795 4.546261 2.199063 4.376052 4.241661 4.596034 1.106384 2.828216 2.571723 5.323745 5.159279 3.109725 2.577439 5.030134 5.163812 4.127764 4.958281 4.819379 4.405782 5.669363 4.375834 1.788091 0.000000 4.504173 2.886143 2.958770 4.297619 2.210957 3.295636 4.376472 4.879891 1.105277 2.229411 3.288288 5.076510 4.650083 2.530001 3.106751 3.792379 4.236011 2.792042 5.140729 4.593614 4.852706 5.929685 4.983048 1.781811 1.783728 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H17Cl</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="-2.6374"
                                 y3="0.985161"
                                 z3="-0.008834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.287763"
                                 y3="-0.470814"
                                 z3="0.660806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.058338"
                                 y3="-0.087515"
                                 z3="-0.645808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.998816"
                                 y3="-1.301649"
                                 z3="0.396368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.247273"
                                 y3="0.881472"
                                 z3="-0.382872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.165204"
                                 y3="-1.213928"
                                 z3="1.698111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.550626"
                                 y3="-1.31614"
                                 z3="-1.451108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.002492"
                                 y3="-0.711775"
                                 z3="-0.593228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.861015"
                                 y3="2.205646"
                                 z3="0.312967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.048016"
                                 y3="0.479428"
                                 z3="1.122192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.342964"
                                 y3="0.474628"
                                 z3="-1.28463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.721878"
                                 y3="-2.304898"
                                 z3="0.004859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.511614"
                                 y3="-1.47911"
                                 z3="1.36195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.027797"
                                 y3="0.361831"
                                 z3="0.209177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.714435"
                                 y3="1.114419"
                                 z3="-1.361725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.591557"
                                 y3="-1.405278"
                                 z3="2.6244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.512575"
                                 y3="-2.191877"
                                 z3="1.314833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.056572"
                                 y3="-0.624702"
                                 z3="1.977034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.727989"
                                 y3="-2.008671"
                                 z3="-1.708243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.309066"
                                 y3="-1.889367"
                                 z3="-0.886062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.020537"
                                 y3="-0.993285"
                                 z3="-2.398989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.910617"
                                 y3="-1.327301"
                                 z3="-0.680656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.575595"
                                 y3="-0.519908"
                                 z3="-1.588798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.722753"
                                 y3="2.89733"
                                 z3="0.348869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.04043"
                                 y3="2.713284"
                                 z3="-0.228355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.523389"
                                 y3="2.043948"
                                 z3="1.352919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 Cl 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">131.5386</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17Cl/c1-4-7(2)8(3)5-6-9/h7-8H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,6,5,4,8,3,2,1/rA:26ClCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s5;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5370791 0.7951314 0.6845297</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= 4278 NPrTT= 20339 LenC2= 4125 LenP2D= 14179.</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= 132 RedAO= T EigKep= 2.97D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 131 131 131 131 131 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">-774.315816111430</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.387349981263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071533869832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.573625551308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.186275570045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.573737472985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111921677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.577344506683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003607033697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.577374589765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030083082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.577384733829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010144064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.577374320564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010413264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.577374701602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000381038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.577374691645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.577374729845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.577374730707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.577374730772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.577374730791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-774.577374731</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.714336108969e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.945413386052e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.377003326753e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=39779965.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72682 IEndB=       72682 NGot=   939524096 MDV=   900920384</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920384 LenY=   900902519</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=   8778 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= 939523700 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=39714856.</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= 8778 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= 4.61D-15 1.23D-09 XBig12= 9.41D+01 2.98D+00.</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= 4.61D-15 1.23D-09 XBig12= 9.18D+00 5.87D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 4.61D-15 1.23D-09 XBig12= 2.59D-02 3.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 4.61D-15 1.23D-09 XBig12= 3.38D-06 1.78D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 4 Test12= 4.61D-15 1.23D-09 XBig12= 1.00D-10 9.60D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.61D-15 1.23D-09 XBig12= 3.31D-15 7.50D-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 343 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 93.76 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">96.774 -2.186 99.288 -0.836 2.844 85.232</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">141.598 -11.104 162.330 -2.738 7.340 135.430</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">PT829.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T14:20:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-100.67755 -9.95205 -9.90447 -9.89841 -9.89690 -9.88653 -9.88108 -9.88048 -9.87659 -9.15623 -6.98170 -6.96853 -6.96836 -0.76829 -0.73601 -0.68898 -0.64841 -0.64338 -0.57500 -0.56127 -0.53266 -0.47097 -0.42866 -0.42345 -0.39913 -0.38332 -0.37227 -0.36698 -0.35935 -0.33757 -0.33576 -0.32524 -0.31500 -0.30863 -0.29830 -0.29330 -0.26869 -0.26571 -0.26063 -0.24438 -0.24250</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.02258 0.07516 0.07789 0.09075 0.10712 0.11276 0.12302 0.12906 0.13925 0.14555 0.15387 0.15592 0.15771 0.16556 0.17046 0.17497 0.18620 0.18988 0.19694 0.20312 0.21060 0.22786 0.23381 0.23939 0.24284 0.24913 0.28844 0.29005 0.30483 0.31652 0.32228 0.32288 0.33323 0.35943 0.36997 0.38462 0.40696 0.42263 0.43178 0.44251 0.45481 0.46498 0.48496 0.50211 0.50936 0.55459 0.57503 0.59920 0.63429 0.68421 0.72237 0.74724 0.77653 0.86080 0.89534 0.89875 0.91684 0.97132 0.98406 0.99655 1.02933 1.05263 1.07375 1.08551 1.09540 1.09995 1.10616 1.14075 1.15246 1.16040 1.20410 1.21275 1.22789 1.27449 1.31966 1.33347 1.37254 1.44475 5.91373 5.92448 5.94194 8.66545 22.45866 22.53099 22.59446 22.63065 22.65213 22.67190 22.68557 22.68988 217.53774</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 C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.090257 -0.003608 -0.020735 -0.388806 -0.391500 -0.758796 -0.758156 -0.612013 -0.708581 0.231159 0.203557 0.205985 0.225452 0.196580 0.193452 0.212755 0.212718 0.227002 0.212437 0.217949 0.214904 0.264833 0.266197 0.211744 0.217619 0.218110</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">Cl C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.090257 0.227552 0.182821 0.042631 -0.001468 -0.106321 -0.112866 -0.080982 -0.061109</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.47250774e-01 -7.53520331e-01 -1.92018494e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.67740800e+01 -2.18569726e+00 9.92879642e+01 -8.35531713e-01 2.84420375e+00 8.52317512e+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">-14.0849 -9.1284 -0.0025 0.0016 0.0022 9.4186 31.3158 40.4627 96.5509</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>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">148.10188</scalar>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99877 0.04958 0.00307 -0.04961 0.99872 0.01034 -0.00255 -0.01048 0.99994</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.07377 0.03816 0.03285</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.53708 0.79513 0.68453</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">611170.7</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="72">41.81 58.00 138.80 173.72 264.89 272.27 295.57 338.31 355.40 414.90 454.67 480.96 590.30 633.58 707.28 778.03 863.15 988.85 1130.04 1172.92 1244.74 1280.10 1372.28 1390.80 1414.19 1437.71 1461.61 1497.32 1530.87 1572.87 1627.27 1651.77 1688.86 1706.25 1755.25 1798.96 1846.76 1854.23 1881.38 1904.73 1931.93 1945.33 1956.81 1992.76 2001.49 2005.38 2082.70 2095.71 2105.26 2124.33 2129.89 2131.32 2136.98 2139.65 2148.67 4237.33 4259.52 4268.45 4276.56 4284.06 4286.03 4306.79 4337.64 4354.98 4396.29 4405.13 4407.18 4414.48 4419.49 4425.24 4428.50 4506.40</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-774.344592</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-774.332573</scalar>
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                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-774.331629</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-774.383437</scalar>
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               </property>
               <property>
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                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">40.889</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">30.331</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">151.838</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">37.653</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">37.820</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.893</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.244</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.524</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.932</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.088</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.861</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.286</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.855</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.235</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.832</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.084</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.655</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.787</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.839</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.768</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.752</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.695</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.484</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.703</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.331</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.716</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.239</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.448</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.926</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.800</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.382</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.825</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.847</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.269</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.680</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.896</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.160</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.564</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.958</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.032</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.450</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.623950e-89</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-89.204850</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-205.401758</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.737043e+18</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">17.867493</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">13.763023</scalar>
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               </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">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2801</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.2164 0.8760 0.3297</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.0298 1.0535 1.9763 5.2164 0.8760 0.3297</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.3739 2.2309 -0.8685 -4.9772 -9.8172 -1.8163 -4.9116 1.6361 -0.1458 -2.2632</array>
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.343E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.116E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2327826</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2448014</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H17Cl1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2829974 -0.8259688 0.2058768</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
                         size="234"
                         units="nonsi:unknown">-0.2773754 -0.0933941 -0.0060387 -0.1617883 -0.5573097 0.0221092 0.018597 0.0824351 -0.2125111 0.0995944 0.0483334 -0.0068566 -0.0109545 0.0370356 0.0092817 -0.03461 0.0165551 0.0790544 0.0609838 0.0017524 -0.0138624 0.0411084 0.096922 -0.0036527 -0.023296 0.0103618 0.1054013 0.0032834 -0.0096751 -0.0469413 -0.0831061 -0.0663637 -0.067814 -0.0111505 -0.0174136 0.0207779 0.0754345 0.0144224 0.0155519 0.0021504 0.0874911 0.0636069 0.0315687 0.0524081 0.110185 -0.0245863 -0.0390129 -0.0397634 -0.0055388 0.0674117 -0.0650878 -0.0318422 -0.0874856 -0.0251968 0.0424792 0.0398679 0.0241391 0.0066877 -0.0439078 0.0781288 0.0485696 0.0900628 -0.0054494 0.2119038 0.1236012 -0.0528652 0.2291055 0.7143434 -0.0915135 -0.0531629 -0.1020662 0.1888573 0.0480023 0.029931 -0.0184044 0.0164286 -0.0491072 0.0723822 -0.013276 0.0738362 0.0424754 0.073019 -0.0511752 0.0149029 -0.0104179 -0.0934053 0.0734649 0.0199463 0.0657078 -0.0152704 -0.0105503 -0.0689707 -0.0656532 -0.1026283 -0.0805443 -0.075984 -0.0703973 -0.0818126 -0.0637108 0.0618729 -0.0776209 -0.0131125 -0.0059051 -0.1392128 0.081485 -0.0735707 0.043668 0.045609 -0.0416985 0.0255395 0.0810865 0.0171175 0.0887094 -0.0131124 0.1055425 -0.0584487 -0.1009504 -0.0156258 -0.074704 -0.0716595 -0.1005976 -0.0847406 -0.0677781 -0.1124949 -0.058093 0.0058634 -0.0292107 0.0230751 0.1027547 0.0417576 0.0359077 -0.0076783 0.1455805 -0.012814 -0.1467476 0.0024123 0.0326552 0.1587479 0.0047325 0.0693012 -0.0239265 0.1129618 -0.0432586 -0.103389 0.075792 -0.0215901 -0.0096774 -0.0427075 -0.1315917 0.0525803 0.0042297 0.1226151 0.0473641 -0.1461112 0.0454709 -0.1002002 0.0608797 0.05296 0.0378315 -0.0783427 0.0224044 0.0809744 -0.1149126 0.1264716 -0.092479 0.1135301 -0.0050073 0.0438058 -0.0716959 0.0312842 0.0737728 0.0125012 -0.0974933 -0.0610657 -0.077964 -0.0336137 -0.0510655 -0.0973809 -0.109514 0.022693 0.0043742 0.0000128 0.1351805 0.033734 0.0744506 -0.0676563 0.1233695 -0.0165033 -0.1092525 -0.1286211 0.0276741 -0.0527954 0.031513 -0.0469752 0.0450117 -0.0229779 0.034544 0.0770627 0.0936287 -0.0074128 0.1156553 -0.0297736 -0.0418931 0.007988 0.082557 0.0102288 -0.0817291 -0.1427028 0.1549072 -0.0309151 0.1159648 -0.0064969 0.0334563 -0.0149189 0.0221781 0.08713 0.0042777 -0.1321903 -0.0719806 -0.0790787 -0.0120053 -0.0435322 -0.0795312 -0.0777837 0.0127889 0.0618352 -0.0204754 0.1062517 -0.0042493 0.0676421 -0.0423308 0.0957253 -0.0130961 -0.1358026</array>
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                         delimiter="|"
                         dictRef="cc:polarizability"
                         size="6"
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