<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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-KIMIK6007</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ARSUGRANYES</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title Card Required</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Oct-2025</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">198</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">198</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C32H31BrNO2Rh)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C32H31BrNO2Rh)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wb97xd/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=dichloroethane)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">integral=grid=ultrafine</scalar>
               </parameter>
            </parameterList>
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                        z3="-0.1024"/>
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                        id="a40"
                        x3="-1.09436"
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                        x3="-2.69989"
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               <formula concise="C32H31BrNO2Rh"/>
               <property dictRef="cml:molmass">
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               </property>
               <list cmlx:templateRef="charge">
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                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
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                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H16BrNO2.C10H15.Rh/c1-3-13(12-23)17-11-16-6-4-5-14-7-8-15-9-10-18(24-22(25)26-2)21(17)20(15)19(14)16;1-6-7(2)9(4)10(5)8(6)3;/h4-11H,3H2,1-2H3;1-5H3;/q-1;;+1/rC32H31BrNO2Rh/c1-8-20-21-16-19-11-9-10-17-12-13-18-14-15-22(25(21)24(18)23(17)19)34(27(35)36-7)37(26(20)33)28(2)29(37,3)31(37,5)32(37,6)30(28,37)4/h9-16H,8H2,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:64,28,62,23,20,19,21,17,10,7,13,40,39,16,12,15,9,5,11,8,6,3,41,2,1,4;42,46,58,50,54,34,36,35,38,37;33/E:;(1,2,3,4,5)(6,7,8,9,10);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24-1,25.1;6.3,7.3,8.3,9.3,10.3;/rA:68nO1NC3OC3C3C3C3C3C3C3C3C3HC3C3C3HC3C3C3HC3HHHHCHHHHRhCCCCCC3C3BrCHHHCHHHCHHHCHHHCHHHCHCHHHH/rB:;s1s2;s3;s2;s5;s5;s6;s6;s7;s8;s8s10;s9;s10;s11s13;s11;s12;s13;s15;s16;s16s17;s17;s19s20;s19;s20;s21;s23;s4;s28;s28;s28;s7;s2;s33;s33s34;s33s34;s33s35;s33s36s37;s9;s33s39;s40;s34;s42;s42;s42;s36;s46;s46;s46;s38;s50;s50;s50;s37;s54;s54;s54;s35;s58;s58;s58;s39;s62;s62;s64;s64;s64;s62;/rC:-2.5469,-.3812,-2.4849;-.5565,-.5149,-1.3663;-1.3242,-.3557,-2.4566;-.5986,-.2343,-3.5959;.8242,-.7186,-1.4309;1.7387,.0762,-.6798;1.3061,-1.8249,-2.1567;3.0928,-.3899,-.5625;1.3738,1.3129,.0259;2.6286,-2.2144,-2.1064;4.0273,.2637,.3079;3.5373,-1.5358,-1.2816;2.2905,1.9026,.846;2.9649,-3.0882,-2.6705;3.6206,1.4051,1.0467;5.3585,-.225,.4567;4.8934,-1.9954,-1.1361;2.0141,2.8222,1.3706;4.5196,2.024,1.9266;6.2321,.4225,1.3445;5.7664,-1.3778,-.3018;5.2011,-2.8746,-1.7084;5.8139,1.5318,2.0739;4.1924,2.8989,2.4939;7.2491,.0393,1.4606;6.7893,-1.7446,-.1867;6.5054,2.0201,2.7646;-1.3212,-.1119,-4.8014;-1.9897,-.9716,-4.962;-1.9231,.8094,-4.8237;-.5767,-.0761,-5.607;.5887,-2.405,-2.7391;-1.2614,-.5296,.6041;-1.5579,-1.4876,2.5142;-1.4681,-2.5495,1.506;-2.6818,-.6753,2.2334;-2.4946,-2.3457,.5745;-3.2206,-1.1385,.9697;.0598,2.0566,-.1024;-1.0944,1.4962,.3224;-2.6999,2.577,.1638;-.6328,-1.3432,3.6769;-.9246,-2.0407,4.4793;.4035,-1.5771,3.3967;-.6587,-.3238,4.0842;-3.2337,.423,3.0801;-4.0387,.0303,3.7216;-2.4603,.8522,3.7306;-3.6498,1.2324,2.4655;-4.4429,-.6389,.2811;-5.2986,-1.2903,.526;-4.6854,.3841,.5908;-4.2859,-.6425,-.8063;-2.7953,-3.1429,-.6499;-3.6493,-3.8137,-.4646;-3.0511,-2.4722,-1.4821;-1.9359,-3.7547,-.9544;-.4403,-3.6342,1.5046;-.6907,-4.4013,2.2549;-.3749,-4.1259,.5256;.5562,-3.2423,1.7558;.202,3.4332,-.7033;-.5694,4.0902,-.2791;.0147,3.352,-2.2166;.7403,2.6693,-2.683;-.994,2.9755,-2.4517;.1318,4.3445,-2.6807;1.1842,3.8755,-.4636;/R:/0/N:64,42,46,58,50,54,28,62,23,20,19,21,17,10,7,13,16,12,15,39,9,5,11,8,6,40,3,34,36,35,38,37,41,2,1,4,33/E:(2,3,4,5,6)(28,29,30,31,32)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,35.1,37.7</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-127580.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">nprocshared=20</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=40GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt freq=noraman wb97xd/genecp scrf=(smd,solvent=dichloroethane) in</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15,26=4,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=10,74=-58,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=10/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15,26=4/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=10,74=-58,75=-5,82=7/1,2,3</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=5,53=10/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15,26=4/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</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">Title Card Required</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="68">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="68">16 14 12 16 12 12 12 12 12 12 12 12 12 1 12 12 12 1 12 12 12 1 12 1 1 1 1 12 1 1 1 1 103 12 12 12 12 12 12 12 79 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="68">15.9949146 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 102.9048000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="68">0 2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 1 1 1 1 0 1 1 1 1 1 0 0 0 0 0 0 0 3 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="68">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">1 2 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 15 16 16 17 17 19 19 20 20 21 23 28 28 28 33 33 33 33 33 33 34 34 34 35 35 36 36 37 37 38 39 39 40 42 42 42 46 46 46 50 50 50 54 54 54 58 58 58 62 62 62 64 64 64</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">3 3 5 33 4 28 6 7 8 9 10 32 11 12 13 39 12 14 15 16 17 15 18 19 20 21 21 22 23 24 23 25 26 27 29 30 31 34 35 36 37 38 40 35 36 42 37 58 38 46 38 54 50 40 62 41 43 44 45 47 48 49 51 52 53 55 56 57 59 60 61 63 64 68 65 66 67</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="77">1.2233 1.3429 1.3971 2.0928 1.3562 1.4108 1.4255 1.4081 1.437 1.4698 1.3796 1.0911 1.4346 1.424 1.3641 1.5153 1.4023 1.0931 1.4192 1.4258 1.4393 1.4342 1.0942 1.4019 1.4038 1.439 1.3563 1.0932 1.3925 1.093 1.3919 1.093 1.0928 1.0926 1.1008 1.1008 1.0975 2.1573 2.2217 2.1664 2.1955 2.0839 2.0521 1.467 1.4149 1.4928 1.401 1.4943 1.4498 1.4926 1.4631 1.4916 1.4892 1.3515 1.5088 1.9419 1.1025 1.0988 1.0981 1.1018 1.0979 1.0981 1.103 1.096 1.0987 1.1017 1.0991 1.098 1.1018 1.0974 1.0999 1.0984 1.527 1.1035 1.1001 1.1021 1.1019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="145">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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">3 3 5 1 1 2 3 2 2 6 5 5 8 5 5 10 6 6 11 6 6 13 7 7 12 8 8 15 8 8 10 9 9 15 11 11 13 11 11 20 12 12 21 15 15 23 16 16 23 16 16 17 19 19 20 4 4 4 29 29 30 2 2 2 2 2 2 34 34 34 35 35 35 36 36 37 38 33 35 35 36 33 34 34 37 33 34 34 38 33 35 35 38 33 36 36 37 9 9 40 33 33 39 34 34 34 43 43 44 36 36 36 47 47 48 38 38 38 51 51 52 37 37 37 55 55 56 35 35 35 59 59 60 39 39 39 63 63 64 62 62 62 65 65 66</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="145">2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 23 23 23 28 28 28 28 28 28 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 40 40 40 42 42 42 42 42 42 46 46 46 46 46 46 50 50 50 50 50 50 54 54 54 54 54 54 58 58 58 58 58 58 62 62 62 62 62 62 64 64 64 64 64 64</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="145">5 33 33 2 4 4 28 6 7 7 8 9 9 10 32 32 11 12 12 13 39 39 12 14 14 15 16 16 10 17 17 15 18 18 13 19 19 20 21 21 21 22 22 23 24 24 23 25 25 17 26 26 20 27 27 29 30 31 30 31 31 34 35 36 37 38 40 37 38 40 36 38 40 37 40 40 40 42 36 42 42 58 37 58 58 46 38 46 46 54 38 54 54 50 37 50 50 40 62 62 39 41 41 43 44 45 44 45 45 47 48 49 48 49 49 51 52 53 52 53 53 55 56 57 56 57 57 59 60 61 60 61 61 63 64 68 64 68 68 65 66 67 66 67 67</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="145">123.0023 124.9373 112.0493 125.9946 121.142 112.7572 116.8483 121.8887 118.4607 119.3474 117.8161 124.2523 117.8856 122.0794 117.8956 119.9757 121.0361 120.9299 118.0152 119.0487 125.9825 114.9288 120.3956 120.1187 119.41 119.7096 121.0185 119.2674 118.9597 119.9991 121.0306 123.8795 118.8055 117.3012 118.157 119.868 121.9674 119.2691 118.9617 121.7674 121.5503 117.9737 120.4683 120.4251 119.1568 120.418 120.7991 118.9827 120.2174 120.4372 118.6013 120.9609 120.3632 119.8132 119.8234 111.5876 111.7127 106.415 108.5789 109.293 109.1972 152.0083 114.8279 158.3439 100.5034 118.939 80.5842 64.3661 65.527 124.8298 64.6972 64.8935 163.9055 65.5592 102.8855 149.3734 112.8962 124.1572 109.1379 124.5684 126.2443 126.5585 107.8668 124.6238 127.5082 128.2857 106.5412 127.1309 126.3124 124.5012 107.6968 128.0049 124.2369 126.3374 108.3415 126.9312 123.9996 120.693 113.5666 125.7292 121.4639 119.5592 116.721 109.9796 111.4244 111.3536 107.4858 108.1271 108.3304 109.7686 111.298 111.407 108.0046 108.1634 108.08 109.6341 111.3495 109.8311 108.4741 109.1875 108.3199 110.0998 110.0216 111.5691 108.5756 108.3024 108.1925 110.3917 111.5328 111.3605 108.0067 107.3618 108.0231 109.0094 109.5484 111.2861 109.1708 107.5459 110.2283 111.8606 109.9904 110.8856 107.5333 108.0753 108.3655</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="145">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="221">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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="221">5 5 33 33 3 3 33 33 3 3 3 3 3 3 5 5 5 5 5 5 1 2 3 3 3 2 2 7 7 2 2 6 6 5 5 9 9 5 5 8 8 5 5 32 32 6 6 12 12 6 6 11 11 6 6 39 39 6 6 13 13 7 7 14 14 8 8 16 16 8 8 15 15 8 8 10 10 9 9 18 18 11 11 13 13 11 11 21 21 11 11 20 20 12 12 22 22 15 15 24 24 16 16 25 25 2 37 38 40 2 36 38 40 2 35 37 40 2 34 36 40 2 34 35 40 2 2 34 34 35 35 36 36 37 37 38 38 36 36 42 42 35 35 42 42 33 33 33 35 35 35 36 36 36 34 34 58 58 33 33 33 34 34 34 37 37 37 34 34 46 46 33 33 33 34 34 34 38 38 38 35 35 54 54 33 33 33 35 35 35 38 38 38 33 33 33 36 36 36 37 37 37 9 9 62 62 9 9 9 40 40 40 39 39 39 63 63 63 68 68 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="221">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 62 62 62 62 62 62 62 62 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="221">3 3 3 3 5 5 5 5 33 33 33 33 33 33 33 33 33 33 33 33 4 4 28 28 28 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 39 39 39 39 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 40 40 40 40 40 40 40 40 35 35 35 35 36 36 36 36 42 42 42 42 42 42 42 42 42 37 37 37 37 58 58 58 58 58 58 58 58 58 38 38 38 38 46 46 46 46 46 46 46 46 46 38 38 38 38 54 54 54 54 54 54 54 54 54 50 50 50 50 50 50 50 50 50 40 40 40 40 62 62 62 62 62 62 64 64 64 64 64 64 64 64 64</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="221">1 4 1 4 6 7 6 7 34 35 36 37 38 40 34 35 36 37 38 40 28 28 29 30 31 8 9 8 9 10 32 10 32 11 12 11 12 13 39 13 39 12 14 12 14 15 16 15 16 10 17 10 17 15 18 15 18 40 62 40 62 8 17 8 17 13 19 13 19 20 21 20 21 21 22 21 22 11 19 11 19 23 24 23 24 23 25 23 25 17 26 17 26 16 26 16 26 20 27 20 27 19 27 19 27 42 42 42 42 58 58 58 58 46 46 46 46 54 54 54 54 50 50 50 50 39 41 39 41 39 41 39 41 39 41 39 41 37 58 37 58 38 46 38 46 43 44 45 43 44 45 43 44 45 38 54 38 54 59 60 61 59 60 61 59 60 61 37 50 37 50 47 48 49 47 48 49 47 48 49 36 50 36 50 55 56 57 55 56 57 55 56 57 51 52 53 51 52 53 51 52 53 33 41 33 41 63 64 68 63 64 68 65 66 67 65 66 67 65 66 67</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="221">167.9333 -8.3308 -10.7558 172.9801 128.2355 -58.1325 -52.9239 120.7081 119.1132 101.1333 17.5009 65.1746 27.2984 -83.7376 -59.7007 -77.6806 -161.313 -113.6393 -151.5155 97.4485 1.2795 177.7482 -58.0978 63.6629 -177.2406 165.8905 -11.5882 -7.6866 174.8347 -170.0559 7.3903 3.7418 -178.8121 -172.2935 6.0952 5.3488 -176.2626 172.0472 -10.3748 -5.4298 172.1482 2.2051 179.0234 -175.1892 1.6291 -1.2643 177.9557 -179.6986 -0.4786 -0.3772 -179.2037 178.0588 -0.7676 1.4865 -179.9042 -176.3524 2.257 65.7477 -115.4006 -116.5872 62.2646 -3.8463 174.9676 179.313 -1.8731 -2.7706 178.2104 177.9957 -1.0233 -178.3651 1.1542 0.8583 -179.6224 1.3845 -179.6251 -177.4172 1.5733 2.6923 -178.3105 -175.9363 3.0609 0.461 -179.6627 -178.5195 1.3568 -0.1323 179.5436 -179.6376 0.0383 -0.5627 179.7154 178.9441 -0.7779 -0.6961 179.0192 -179.6617 0.0537 0.2777 -179.8218 -179.597 0.3035 -0.4427 179.6568 179.8854 -0.0152 94.1558 155.9934 -159.7981 -58.0231 49.0752 -154.8584 160.914 -113.3371 -105.5504 160.5551 -158.5363 -8.5787 -6.9099 -162.0229 155.6511 82.3199 -50.552 160.4732 -156.2629 41.201 -53.4484 108.9308 113.7227 -83.8981 110.4118 -87.209 148.3479 -49.2729 -148.1869 14.1923 -170.9904 -8.6112 2.913 -177.4604 -179.5125 0.1141 -5.8446 172.7855 176.6319 -4.738 -171.8681 -52.7833 68.2911 -79.9232 39.1615 160.2359 97.2352 -143.68 -22.6056 1.256 178.4748 -178.3566 -1.1378 163.7754 -76.1442 44.6173 76.8082 -163.1113 -42.3498 -103.6398 16.4406 137.2021 6.5959 177.0601 -172.0487 -1.5845 171.9558 -68.5301 52.1743 -94.2839 25.2302 145.9346 84.0863 -156.3996 -35.6952 -4.8847 -175.6933 177.766 6.9574 -163.5436 -43.9144 76.1757 102.169 -138.2018 -18.1117 -81.0364 38.5928 158.6829 167.8782 -72.0773 47.9043 -96.2202 23.8243 143.8059 72.846 -167.1095 -47.1279 -19.3707 177.7748 161.9258 -0.9287 -148.5858 92.0147 -30.1335 30.1979 -89.2016 148.6502 -58.2829 61.1472 -179.007 -177.583 -58.153 61.6928 64.4956 -176.0744 -56.2286</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="221">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">408</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">408</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>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 38 out of a maximum of 408</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="198">0.00071 0.00091 0.00195 0.00367 0.00445 0.00598 0.00775 0.00833 0.00897 0.00904 0.01097 0.01311 0.01437 0.01608 0.01708 0.01719 0.01745 0.01795 0.01805 0.01847 0.01899 0.01943 0.01988 0.02023 0.02060 0.02070 0.02107 0.02115 0.02133 0.02138 0.02155 0.02168 0.02191 0.02224 0.02258 0.02291 0.02373 0.02436 0.02496 0.02730 0.03006 0.03059 0.03356 0.03484 0.03903 0.04060 0.04380 0.04712 0.05114 0.05322 0.05476 0.05545 0.05614 0.05647 0.05730 0.05766 0.05800 0.05840 0.05867 0.05890 0.05898 0.05946 0.05973 0.06079 0.06194 0.06613 0.07443 0.08122 0.09135 0.09673 0.10121 0.10665 0.11651 0.11701 0.12763 0.13098 0.13989 0.15022 0.15582 0.15679 0.15868 0.15907 0.15955 0.15971 0.15974 0.15983 0.15992 0.15994 0.15999 0.15999 0.16000 0.16000 0.16002 0.16005 0.16010 0.16015 0.16033 0.16034 0.16050 0.16068 0.16110 0.16145 0.16188 0.16279 0.16438 0.16654 0.16739 0.17591 0.20034 0.21027 0.21611 0.22176 0.22469 0.22568 0.22756 0.23240 0.23415 0.23788 0.24250 0.24752 0.24769 0.24962 0.25189 0.25821 0.26131 0.27019 0.27272 0.28193 0.30035 0.30206 0.30883 0.31631 0.31839 0.32493 0.32993 0.33012 0.33221 0.33331 0.33365 0.33414 0.33419 0.33467 0.33476 0.33493 0.33497 0.33559 0.33587 0.33613 0.33655 0.33682 0.33744 0.33789 0.33797 0.33846 0.33892 0.33900 0.33923 0.33957 0.34011 0.34110 0.34169 0.34256 0.34444 0.34460 0.34467 0.34474 0.34488 0.34513 0.34713 0.35015 0.35318 0.35833 0.36753 0.37013 0.37462 0.38185 0.38929 0.39412 0.39829 0.40275 0.40708 0.42228 0.43419 0.43664 0.43926 0.44357 0.45247 0.45535 0.46640 0.46848 0.48149 0.49169 0.51973 0.53016 0.53446 0.59532 0.63240 0.94887</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.06805473e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </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">0.000042 0.000007 0.001072 0.000208</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.240166e-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="77">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="220">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">33</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVPP</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="67">3 5 6 7 8 9 10 11 12 13 15 16 17 19 20 21 23 28 34 35 36 37 38 39 40 42 46 50 54 58 62 64 14 18 22 24 25 26 27 29 30 31 32 43 44 45 47 48 49 51 52 53 55 56 57 59 60 61 63 65 66 67 68 1 4 2 41</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     </module>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">17</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">G and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">11.7200000 5.8200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">225.34775400 32.82318900</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">10.4200000 5.4500000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">158.70941200 26.44410000</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">8.8200000 3.8700000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">62.75862600 10.97871900</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">12.3100000 6.1600000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-30.09345600 -5.21848200</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">35</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">50</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">51</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">57</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">58</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">59</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">60</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">61</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">62</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">63</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">64</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">65</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">66</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">67</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">68</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">68</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">68</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">68</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">T</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0789326953</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">DiChloroEthane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">10.125000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.087447</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C32H31BrNO2Rh</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.546895"
                                 y3="-0.381233"
                                 z3="2.484872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.556473"
                                 y3="-0.514873"
                                 z3="1.366288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.32418"
                                 y3="-0.35572"
                                 z3="2.456568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.598638"
                                 y3="-0.234343"
                                 z3="3.595895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.824221"
                                 y3="-0.718552"
                                 z3="1.43091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.738654"
                                 y3="0.076249"
                                 z3="0.679762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.306099"
                                 y3="-1.824884"
                                 z3="2.156657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.092823"
                                 y3="-0.389927"
                                 z3="0.562495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.373789"
                                 y3="1.312872"
                                 z3="-0.025903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.628621"
                                 y3="-2.214428"
                                 z3="2.106365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.027343"
                                 y3="0.263723"
                                 z3="-0.307853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.537291"
                                 y3="-1.535785"
                                 z3="1.281646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.29048"
                                 y3="1.902562"
                                 z3="-0.846022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.964882"
                                 y3="-3.088194"
                                 z3="2.67051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.620614"
                                 y3="1.405099"
                                 z3="-1.046724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.358455"
                                 y3="-0.225022"
                                 z3="-0.456723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.89341"
                                 y3="-1.9954"
                                 z3="1.136075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.014093"
                                 y3="2.822193"
                                 z3="-1.370644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.5196"
                                 y3="2.023957"
                                 z3="-1.926571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.232071"
                                 y3="0.422494"
                                 z3="-1.344525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.766361"
                                 y3="-1.377795"
                                 z3="0.301777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.201128"
                                 y3="-2.874546"
                                 z3="1.708413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.813883"
                                 y3="1.531801"
                                 z3="-2.073896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.192352"
                                 y3="2.898925"
                                 z3="-2.493954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-7.249123"
                                 y3="0.039318"
                                 z3="-1.460636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.789348"
                                 y3="-1.744563"
                                 z3="0.186687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.505399"
                                 y3="2.020145"
                                 z3="-2.764643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.321206"
                                 y3="-0.111945"
                                 z3="4.801442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.989707"
                                 y3="-0.971589"
                                 z3="4.961996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.923151"
                                 y3="0.809399"
                                 z3="4.82369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.576716"
                                 y3="-0.076145"
                                 z3="5.606977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.588663"
                                 y3="-2.405041"
                                 z3="2.739137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Rh"
                                 id="a33"
                                 x3="1.261409"
                                 y3="-0.529562"
                                 z3="-0.604138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.557878"
                                 y3="-1.487646"
                                 z3="-2.514171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="1.468059"
                                 y3="-2.549478"
                                 z3="-1.505966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="2.681813"
                                 y3="-0.675261"
                                 z3="-2.233402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="2.494575"
                                 y3="-2.345733"
                                 z3="-0.574495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="3.220558"
                                 y3="-1.138476"
                                 z3="-0.969665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-0.05982"
                                 y3="2.056548"
                                 z3="0.102396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="1.094362"
                                 y3="1.496198"
                                 z3="-0.322442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a41"
                                 x3="2.699888"
                                 y3="2.576946"
                                 z3="-0.16384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="0.632821"
                                 y3="-1.343204"
                                 z3="-3.676895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.924565"
                                 y3="-2.040734"
                                 z3="-4.479324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.403542"
                                 y3="-1.577144"
                                 z3="-3.396722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.658725"
                                 y3="-0.32381"
                                 z3="-4.084208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a46"
                                 x3="3.233712"
                                 y3="0.423021"
                                 z3="-3.080103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.038744"
                                 y3="0.030309"
                                 z3="-3.721651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.460263"
                                 y3="0.8522"
                                 z3="-3.730546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="3.6498"
                                 y3="1.232406"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
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                                 x3="4.442913"
                                 y3="-0.63891"
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                                 x3="3.649329"
                                 y3="-3.813736"
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                                 id="a64"
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                                 id="a65"
                                 x3="-0.740319"
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                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
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                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
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                           <bond atomRefs2="a8 a11" order="S"/>
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                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
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                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
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                           <bond atomRefs2="a37 a54" order="S"/>
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                           <bond atomRefs2="a40 a41" order="S"/>
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                           <bond atomRefs2="a46 a49" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a50 a51" order="S"/>
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                           <bond atomRefs2="a58 a61" order="S"/>
                           <bond atomRefs2="a58 a60" order="S"/>
                           <bond atomRefs2="a58 a59" order="S"/>
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                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                        </bondArray>
                        <formula concise="C32H31BrNO2Rh"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">613.1574</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H16BrNO2.C10H15.Rh/c1-3-13(12-23)17-11-16-6-4-5-14-7-8-15-9-10-18(24-22(25)26-2)21(17)20(15)19(14)16;1-6-7(2)9(4)10(5)8(6)3;/h4-11H,3H2,1-2H3;1-5H3;/q-1;;+1/rC32H31BrNO2Rh/c1-8-20-21-16-19-11-9-10-17-12-13-18-14-15-22(25(21)24(18)23(17)19)34(27(35)36-7)37(26(20)33)28(2)29(37,3)31(37,5)32(37,6)30(28,37)4/h9-16H,8H2,1-7H3">
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                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1322089 0.0733957 0.0716713</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4426 -6.3978 -5.5152</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.4585</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-233.7221 -226.6792 -223.9759</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.3014 -6.1061 -1.4816</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.5964 1.4466 4.1498 -7.3014 -6.1061 -1.4816</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">130.8316 -9.4204 -10.4080 48.6352 -36.8579 -73.6785 81.1647 -3.1433 -4.6826 36.6540</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11803.1136 -4863.3252 -4531.6518 292.2891 102.5420 111.6090 -32.5678 -3.8775 1.3942 -2869.8856 -2940.6182 -1575.1671 -160.5857 -0.5581 32.3592</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C32H31BrNO2Rh</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.720161"
                                 y3="1.037688"
                                 z3="2.168168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.660632"
                                 y3="0.394488"
                                 z3="1.419821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.498626"
                                 y3="1.100433"
                                 z3="2.191587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.855455"
                                 y3="1.950279"
                                 z3="3.033248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.71675"
                                 y3="0.30986"
                                 z3="1.618784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.616756"
                                 y3="0.514385"
                                 z3="0.535458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.205225"
                                 y3="-0.148979"
                                 z3="2.856475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.981112"
                                 y3="0.099021"
                                 z3="0.711191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.234741"
                                 y3="1.105305"
                                 z3="-0.75497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.535643"
                                 y3="-0.465526"
                                 z3="3.039259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.912221"
                                 y3="0.140996"
                                 z3="-0.378353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.439846"
                                 y3="-0.382866"
                                 z3="1.969801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.148288"
                                 y3="1.114996"
                                 z3="-1.769734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.885059"
                                 y3="-0.828435"
                                 z3="4.009246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.488694"
                                 y3="0.620884"
                                 z3="-1.645076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.257116"
                                 y3="-0.302083"
                                 z3="-0.211812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.809591"
                                 y3="-0.798518"
                                 z3="2.121955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.864801"
                                 y3="1.548308"
                                 z3="-2.732908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.387085"
                                 y3="0.630137"
                                 z3="-2.721815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.128301"
                                 y3="-0.276557"
                                 z3="-1.312295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.680618"
                                 y3="-0.768316"
                                 z3="1.082469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.131122"
                                 y3="-1.153567"
                                 z3="3.104537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.694553"
                                 y3="0.180795"
                                 z3="-2.553508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.050653"
                                 y3="0.999883"
                                 z3="-3.693632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-7.157267"
                                 y3="-0.621189"
                                 z3="-1.181911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.715114"
                                 y3="-1.097089"
                                 z3="1.208383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.386036"
                                 y3="0.192251"
                                 z3="-3.399318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.667052"
                                 y3="2.721171"
                                 z3="3.892965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.283576"
                                 y3="2.085811"
                                 z3="4.547483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.332102"
                                 y3="3.39085"
                                 z3="3.326645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.983835"
                                 y3="3.322125"
                                 z3="4.506691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.491193"
                                 y3="-0.284851"
                                 z3="3.670273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Rh"
                                 id="a33"
                                 x3="1.168537"
                                 y3="-0.781427"
                                 z3="-0.206705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.2117"
                                 y3="-2.673337"
                                 z3="-1.243325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="1.065398"
                                 y3="-2.962081"
                                 z3="0.185765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="2.443132"
                                 y3="-2.007146"
                                 z3="-1.458822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="2.172604"
                                 y3="-2.415748"
                                 z3="0.85098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="3.00806"
                                 y3="-1.745197"
                                 z3="-0.147797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="0.076434"
                                 y3="1.787311"
                                 z3="-1.080826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="1.202234"
                                 y3="1.053978"
                                 z3="-1.081798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a41"
                                 x3="2.860325"
                                 y3="1.880775"
                                 z3="-1.604447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="0.211297"
                                 y3="-3.073852"
                                 z3="-2.276452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.256593"
                                 y3="-4.161295"
                                 z3="-2.448453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.810598"
                                 y3="-2.834129"
                                 z3="-1.947097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.391528"
                                 y3="-2.565802"
                                 z3="-3.232579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a46"
                                 x3="3.063274"
                                 y3="-1.649848"
                                 z3="-2.768841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.792228"
                                 y3="-2.422088"
                                 z3="-3.062444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.308657"
                                 y3="-1.574188"
                                 z3="-3.562907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.58926"
                                 y3="-0.688169"
                                 z3="-2.710236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a50"
                                 x3="4.316313"
                                 y3="-1.098435"
                                 z3="0.153755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.051858"
                                 y3="-1.864281"
                                 z3="0.44961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.706822"
                                 y3="-0.55839"
                                 z3="-0.71758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.191903"
                                 y3="-0.382234"
                                 z3="0.978081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a54"
                                 x3="2.462732"
                                 y3="-2.414969"
                                 z3="2.315065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.238151"
                                 y3="-3.162486"
                                 z3="2.547423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.833145"
                                 y3="-1.429048"
                                 z3="2.628446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="1.568922"
                                 y3="-2.655096"
                                 z3="2.905756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a58"
                                 x3="-0.1049"
                                 y3="-3.674697"
                                 z3="0.78149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-0.055256"
                                 y3="-4.752326"
                                 z3="0.557302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-0.138758"
                                 y3="-3.553828"
                                 z3="1.871993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-1.051983"
                                 y3="-3.29696"
                                 z3="0.368533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a62"
                                 x3="-0.032752"
                                 y3="3.271876"
                                 z3="-1.359606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a63"
                                 x3="0.822972"
                                 y3="3.606034"
                                 z3="-1.962531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a64"
                                 x3="-0.079085"
                                 y3="4.062359"
                                 z3="-0.04971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-0.931037"
                                 y3="3.751331"
                                 z3="0.575815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a66"
                                 x3="0.83953"
                                 y3="3.902453"
                                 z3="0.53576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-0.179521"
                                 y3="5.142135"
                                 z3="-0.241972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a68"
                                 x3="-0.941039"
                                 y3="3.484073"
                                 z3="-1.944698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
                           <bond atomRefs2="a33 a38" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a34 a42" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a58" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a46" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a54" order="S"/>
                           <bond atomRefs2="a38 a50" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a62" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a46 a49" order="S"/>
                           <bond atomRefs2="a50 a52" order="S"/>
                           <bond atomRefs2="a50 a53" order="S"/>
                           <bond atomRefs2="a50 a51" order="S"/>
                           <bond atomRefs2="a54 a55" order="S"/>
                           <bond atomRefs2="a54 a56" order="S"/>
                           <bond atomRefs2="a54 a57" order="S"/>
                           <bond atomRefs2="a58 a61" order="S"/>
                           <bond atomRefs2="a58 a59" order="S"/>
                           <bond atomRefs2="a58 a60" order="S"/>
                           <bond atomRefs2="a62 a64" order="S"/>
                           <bond atomRefs2="a62 a68" order="S"/>
                           <bond atomRefs2="a62 a63" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a64 a67" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                        </bondArray>
                        <formula concise="C32H31BrNO2Rh"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">613.1574</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H16BrNO2.C10H15.Rh/c1-3-13(12-23)17-11-16-6-4-5-14-7-8-15-9-10-18(24-22(25)26-2)21(17)20(15)19(14)16;1-6-7(2)9(4)10(5)8(6)3;/h4-11H,3H2,1-2H3;1-5H3;/q-1;;+1/rC32H31BrNO2Rh/c1-8-20-21-16-19-11-9-10-17-12-13-18-14-15-22(25(21)24(18)23(17)19)34(27(35)36-7)37(26(20)33)28(2)29(37,3)31(37,5)32(37,6)30(28,37)4/h9-16H,8H2,1-7H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:64,28,62,23,20,19,21,17,10,7,13,40,39,16,12,15,9,5,11,8,6,3,41,2,1,4;42,46,58,50,54,34,36,35,38,37;33/E:;(1,2,3,4,5)(6,7,8,9,10);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24-1,25.1;6.3,7.3,8.3,9.3,10.3;/rA:68nO1NC3OC3C3C3C3C3C3C3C3C3HC3C3C3HC3C3C3HC3HHHHCHHHHRhCCCCCC3C3BrCHHHCHHHCHHHCHHHCHHHCHCHHHH/rB:;s1s2;s3;s2;s5;s5;s6;s6;s7;s8;s8s10;s9;s10;s11s13;s11;s12;s13;s15;s16;s16s17;s17;s19s20;s19;s20;s21;s23;s4;s28;s28;s28;s7;s2;s33;s33s34;s33s34;s33s35;s33s36s37;s9;s33s39;s40;s34;s42;s42;s42;s36;s46;s46;s46;s38;s50;s50;s50;s37;s54;s54;s54;s35;s58;s58;s58;s39;s62;s62;s64;s64;s64;s62;/rC:2.7202,1.0377,2.1682;.6606,.3945,1.4198;1.4986,1.1004,2.1916;.8555,1.9503,3.0332;-.7167,.3099,1.6188;-1.6168,.5144,.5355;-1.2052,-.149,2.8565;-2.9811,.099,.7112;-1.2347,1.1053,-.755;-2.5356,-.4655,3.0393;-3.9122,.141,-.3784;-3.4398,-.3829,1.9698;-2.1483,1.115,-1.7697;-2.8851,-.8284,4.0092;-3.4887,.6209,-1.6451;-5.2571,-.3021,-.2118;-4.8096,-.7985,2.122;-1.8648,1.5483,-2.7329;-4.3871,.6301,-2.7218;-6.1283,-.2766,-1.3123;-5.6806,-.7683,1.0825;-5.1311,-1.1536,3.1045;-5.6946,.1808,-2.5535;-4.0507,.9999,-3.6936;-7.1573,-.6212,-1.1819;-6.7151,-1.0971,1.2084;-6.386,.1923,-3.3993;1.6671,2.7212,3.893;2.2836,2.0858,4.5475;2.3321,3.3908,3.3266;.9838,3.3221,4.5067;-.4912,-.2849,3.6703;1.1685,-.7814,-.2067;1.2117,-2.6733,-1.2433;1.0654,-2.9621,.1858;2.4431,-2.0071,-1.4588;2.1726,-2.4157,.851;3.0081,-1.7452,-.1478;.0764,1.7873,-1.0808;1.2022,1.054,-1.0818;2.8603,1.8808,-1.6044;.2113,-3.0739,-2.2765;.2566,-4.1613,-2.4485;-.8106,-2.8341,-1.9471;.3915,-2.5658,-3.2326;3.0633,-1.6498,-2.7688;3.7922,-2.4221,-3.0624;2.3087,-1.5742,-3.5629;3.5893,-.6882,-2.7102;4.3163,-1.0984,.1538;5.0519,-1.8643,.4496;4.7068,-.5584,-.7176;4.1919,-.3822,.9781;2.4627,-2.415,2.3151;3.2382,-3.1625,2.5474;2.8331,-1.429,2.6284;1.5689,-2.6551,2.9058;-.1049,-3.6747,.7815;-.0553,-4.7523,.5573;-.1388,-3.5538,1.872;-1.052,-3.297,.3685;-.0328,3.2719,-1.3596;.823,3.606,-1.9625;-.0791,4.0624,-.0497;-.931,3.7513,.5758;.8395,3.9025,.5358;-.1795,5.1421,-.242;-.941,3.4841,-1.9447;/R:/0/N:64,42,46,58,50,54,28,62,23,20,19,21,17,10,7,13,16,12,15,39,9,5,11,8,6,40,3,34,36,35,38,37,41,2,1,4,33/E:(2,3,4,5,6)(28,29,30,31,32)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,35.1,37.7</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1328832 0.0753050 0.0742018</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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 45.</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= 774 774 774 774 774 MxSgAt= 68 MxSgA2= 68.</array>
                     </list>
                  </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>
                     </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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 45.</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= 763 764 765 765 768 MxSgAt= 68 MxSgA2= 68.</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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.74141409e-01 -2.51710451e+00 -2.16984383e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="68">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="68">8 7 6 8 6 6 6 6 6 6 6 6 6 1 6 6 6 1 6 6 6 1 6 1 1 1 1 6 1 1 1 1 45 6 6 6 6 6 6 6 35 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001488490 0.005757101 0.000457797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003313971 0.004350847 -0.001794247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001652270 -0.012961160 0.001745605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000186432 0.005137883 -0.001966163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002731528 0.000963437 0.000555612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004111424 -0.002025432 0.003543915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000120417 -0.000970077 0.001152717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000788913 -0.000956399 0.000672489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004284720 -0.005390098 0.000108829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000226553 -0.000208534 0.000183927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000147628 0.000540231 -0.000313713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000209634 0.000953925 -0.000691425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000114645 0.000839213 0.000323550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019475 0.000062133 -0.000033649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000691038 -0.000019707 -0.000215016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006909 -0.000070221 0.000216914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000249837 -0.000238853 0.000124298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000564831 -0.000620178 0.000231097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033345 0.000263236 -0.000123741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000070561 -0.000042554 0.000144616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000167225 0.000088183 -0.000138494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000144215 0.000140653 -0.000135754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000197262 0.000001799 0.000195151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000163399 0.000020890 -0.000094188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007402 0.000128923 -0.000158690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000056741 -0.000069546 -0.000240308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000049202 -0.000002055 -0.000116152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000419463 -0.000423201 -0.000359118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000165515 0.000035064 0.000119858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000029722 0.000176612 0.000261979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000264536 0.000058957 0.000149918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000058840 0.000055398 0.000014946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003475812 0.005516388 0.001622994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001602998 -0.001144963 -0.000866159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001427489 -0.000067284 0.002057462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001477797 -0.000487265 -0.001354648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000374939 0.000504468 -0.000219109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000460304 0.000243988 -0.001011287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001081169 -0.004461723 0.007969251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003671848 0.000646287 -0.008247389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001212563 -0.001341909 0.001660520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109988 -0.000483728 0.000037352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020324 0.000043509 -0.000270374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000284067 -0.000175072 -0.000457984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000101458 -0.000264057 0.000067495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000147899 0.000053743 -0.000116545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000030570 -0.000039863 0.000030596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000140649 0.000330897 0.000017221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000195720 -0.000569804 0.000343047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009624 -0.000156104 -0.000387442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000365456 -0.000135348 -0.000188071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000332472 0.000213103 0.000148058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000022785 0.000373971 0.000312494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000059686 0.000438739 -0.000750436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000061367 -0.000093014 -0.000082137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015834 -0.000514558 0.000349803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000125941 -0.000271263 0.000281945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000575017 0.000798758 0.000348310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000166865 0.000129335 0.000115415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000155254 -0.000046032 -0.000227312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000113840 0.000140960 -0.000050873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002442664 0.002552079 -0.000431173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001062615 0.002482591 -0.000400803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001078977 0.002037918 -0.002071013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001134581 -0.000287957 0.000238631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000778409 0.000714236 -0.000792641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000223235 -0.000528612 -0.000734066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002299221 -0.001728881 -0.000763696</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.012961160</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001790700</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">-4126.43655334624</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4126.43655543665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002090410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4126.43655558547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4126.43655559274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4126.43655559684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4126.43655559739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4126.43655559787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4126.43655559837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4126.43655559791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4126.43655559812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</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">-4126.43655560</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.037508439824e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.039979812340e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.901446797545e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=     1893574 IEndB=     1893574 NGot=  5368709120 MDV=  5367450769</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  5367450769 LenY=  5366832187</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">Fock matrices will be formed incrementally for  20 cycles.</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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT372501.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-10-29T22:23:45.000</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="68">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="68">O N C O C C C C C C C C C H C C C H C C C H C H H H H C H H H H Rh C C C C C C C Br C H H H C H H H C H H H C H H H C H H H C H C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="68">-0.356866 -0.430770 0.369231 -0.362841 0.062040 0.072603 -0.014954 0.039855 -0.015081 -0.077274 0.033385 -0.009406 -0.093839 0.029095 0.019885 0.005270 -0.032149 0.025666 -0.083649 -0.079761 -0.050609 0.030795 -0.017596 0.029352 0.029747 0.029907 0.042693 0.133104 0.041605 0.045770 0.054919 0.023615 0.092816 -0.163923 -0.149128 -0.075261 -0.085176 -0.162133 -0.163715 -0.146513 -0.116764 0.078692 0.069391 0.064962 0.064546 0.097006 0.060460 0.052582 0.044651 0.096204 0.060730 0.036312 0.074703 0.079690 0.060934 0.060909 0.051604 0.080945 0.063836 0.055028 0.065144 0.036075 0.027843 -0.063396 0.039256 0.041118 0.041698 0.035129</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="149">-483.03548 -62.61668 -56.42418 -56.42109 -56.42096 -19.27498 -19.20307 -14.42446 -10.41710 -10.34274 -10.33901 -10.33658 -10.33329 -10.33193 -10.32973 -10.32802 -10.31746 -10.31679 -10.31573 -10.31435 -10.31214 -10.31149 -10.31043 -10.30754 -10.30385 -10.30324 -10.30276 -10.30098 -10.30081 -10.30070 -10.30013 -10.29905 -10.29783 -10.29647 -10.29513 -10.29453 -10.29337 -10.28857 -10.28651 -10.27845 -8.78562 -6.61004 -6.59858 -6.59823 -3.36134 -2.71395 -2.71066 -2.71039 -2.70126 -2.70125 -2.13084 -2.10022 -2.09893 -1.17752 -1.07256 -1.01163 -1.00513 -0.98258 -0.93968 -0.93371 -0.90282 -0.88625 -0.88488 -0.88260 -0.85855 -0.85393 -0.83509 -0.82127 -0.81381 -0.81071 -0.81028 -0.80725 -0.78628 -0.77548 -0.72648 -0.72257 -0.71621 -0.71468 -0.71191 -0.69964 -0.69157 -0.65274 -0.62823 -0.62155 -0.61744 -0.61647 -0.61291 -0.59966 -0.58867 -0.57992 -0.56496 -0.55840 -0.55737 -0.55007 -0.54476 -0.53429 -0.52780 -0.52345 -0.52182 -0.51802 -0.51757 -0.51513 -0.51327 -0.51113 -0.50599 -0.50380 -0.49771 -0.48798 -0.48662 -0.48410 -0.48197 -0.47933 -0.47709 -0.47646 -0.47449 -0.47109 -0.46534 -0.46480 -0.45820 -0.45526 -0.45095 -0.44784 -0.44220 -0.43939 -0.43366 -0.42999 -0.42781 -0.42341 -0.42108 -0.41563 -0.40856 -0.40275 -0.39856 -0.38799 -0.38146 -0.36876 -0.36273 -0.35837 -0.35417 -0.35158 -0.34147 -0.33661 -0.33411 -0.32202 -0.31121 -0.29887 -0.28685 -0.27624 -0.24864</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="68">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="68">O N C O C C C C C C C C C H C C C H C C C H C H H H H C H H H H Rh C C C C C C C Br C H H H C H H H C H H H C H H H C H H H C H C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="68">-0.352818 -0.415143 0.365845 -0.363427 0.072178 0.062803 -0.020911 0.044820 -0.008105 -0.072856 0.031417 -0.011641 -0.093342 0.030175 0.022811 0.005686 -0.032787 0.026841 -0.085375 -0.080361 -0.049818 0.031080 -0.016758 0.029567 0.029931 0.030115 0.042965 0.132440 0.042228 0.045899 0.055308 0.025345 0.044636 -0.163638 -0.150003 -0.079249 -0.082008 -0.168290 -0.171981 -0.133839 -0.101135 0.081909 0.067028 0.069077 0.060262 0.092485 0.059594 0.053712 0.046229 0.093624 0.057970 0.037948 0.079320 0.081638 0.061598 0.059483 0.053911 0.083664 0.062644 0.055229 0.067447 0.041843 0.026061 -0.070000 0.041951 0.043166 0.042829 0.030772</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">-3.70018250e-01 -3.18424764e+00 -2.74852995e-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">-0.9405 -8.0935 -0.6986</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.1779</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-236.4339 -227.5753 -222.7139</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.5338 -0.1960 0.7031</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.5262 1.3324 6.1938 -7.5338 -0.1960 0.7031</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">108.9505 -11.3572 -6.0429 94.7445 -67.6786 -35.4623 35.9298 -4.8221 -1.6813 28.3221</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11288.2856 -4874.8572 -4590.2868 256.6698 -110.8594 138.9687 33.5282 -53.6539 15.0611 -2955.6675 -2660.2397 -1555.8528 -88.7606 -3.2718 46.2136</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="584">(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="584">(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H16BrNO2.C10H15.Rh/c1-3-13(12-23)17-11-16-6-4-5-14-7-8-15-9-10-18(24-22(25)26-2)21(17)20(15)19(14)16;1-6-7(2)9(4)10(5)8(6)3;/h4-11H,3H2,1-2H3;1-5H3;/q-1;;+1/rC32H31BrNO2Rh/c1-8-20-21-16-19-11-9-10-17-12-13-18-14-15-22(25(21)24(18)23(17)19)34(27(35)36-7)37(26(20)33)28(2)29(37,3)31(37,5)32(37,6)30(28,37)4/h9-16H,8H2,1-7H3">
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      </module>
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               </parameter>
               <parameter dictRef="cc:hostname">
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               </parameter>
               <parameter dictRef="cc:jobname">
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               <parameter dictRef="cc:title">
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               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">198</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C32H31BrNO2Rh)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RwB97XD/GenECP</scalar>
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               <parameter dictRef="g:keyword">
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            </parameterList>
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                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
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                            dataType="xsd:double"
                            dictRef="x:x"
                            size="68">-5.6000000 -4.5500000 -3.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -229.5000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -24.5000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "/scratch/Gau-127581.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">1 2 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 15 16 16 17 17 19 19 20 20 21 23 28 28 28 33 33 33 33 33 33 34 34 34 35 35 36 36 37 37 38 39 39 40 42 42 42 46 46 46 50 50 50 54 54 54 58 58 58 62 62 62 64 64 64</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">3 3 5 33 4 28 6 7 8 9 10 32 11 12 13 39 12 14 15 16 17 15 18 19 20 21 21 22 23 24 23 25 26 27 29 30 31 34 35 36 37 38 40 35 36 42 37 58 38 46 38 54 50 40 62 41 43 44 45 47 48 49 51 52 53 55 56 57 59 60 61 63 64 68 65 66 67</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="77">1.2234 1.3402 1.3942 2.0703 1.358 1.4114 1.4232 1.4075 1.437 1.4698 1.3797 1.0911 1.4338 1.4236 1.3654 1.5134 1.4029 1.093 1.4192 1.4258 1.4395 1.434 1.0935 1.4023 1.4038 1.4394 1.3565 1.0931 1.3927 1.0929 1.3921 1.093 1.0928 1.0926 1.101 1.1007 1.0975 2.1577 2.2181 2.1667 2.1904 2.0775 2.0336 1.4653 1.4166 1.4928 1.4025 1.4941 1.4514 1.4928 1.4646 1.4926 1.4902 1.3436 1.5145 1.9251 1.1019 1.1001 1.0976 1.1018 1.098 1.0977 1.1023 1.097 1.0991 1.1018 1.0988 1.0979 1.1018 1.0977 1.1001 1.0988 1.5306 1.1011 1.1017 1.101 1.1013</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="145">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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">3 3 5 1 1 2 3 2 2 6 5 5 8 5 5 10 6 6 11 6 6 13 7 7 12 8 8 15 8 8 10 9 9 15 11 11 13 11 11 20 12 12 21 15 15 23 16 16 23 16 16 17 19 19 20 4 4 4 29 29 30 2 2 2 2 2 2 34 34 34 35 35 35 36 36 37 38 33 35 35 36 33 34 34 37 33 34 34 38 33 35 35 38 33 36 36 37 9 9 40 33 33 39 34 34 34 43 43 44 36 36 36 47 47 48 38 38 38 51 51 52 37 37 37 55 55 56 35 35 35 59 59 60 39 39 39 63 63 64 62 62 62 65 65 66</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="145">2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 23 23 23 28 28 28 28 28 28 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 40 40 40 42 42 42 42 42 42 46 46 46 46 46 46 50 50 50 50 50 50 54 54 54 54 54 54 58 58 58 58 58 58 62 62 62 62 62 62 64 64 64 64 64 64</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="145">5 33 33 2 4 4 28 6 7 7 8 9 9 10 32 32 11 12 12 13 39 39 12 14 14 15 16 16 10 17 17 15 18 18 13 19 19 20 21 21 21 22 22 23 24 24 23 25 25 17 26 26 20 27 27 29 30 31 30 31 31 34 35 36 37 38 40 37 38 40 36 38 40 37 40 40 40 42 36 42 42 58 37 58 58 46 38 46 46 54 38 54 54 50 37 50 50 40 62 62 39 41 41 43 44 45 44 45 45 47 48 49 48 49 49 51 52 53 52 53 53 55 56 57 56 57 57 59 60 61 60 61 61 63 64 68 64 68 68 65 66 67 66 67 67</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="145">124.5757 126.74 108.6625 125.8938 121.1211 112.9784 116.5494 120.4903 119.2178 119.785 117.7624 124.1746 118.0574 121.7318 117.9913 120.2409 121.0098 120.7907 118.1942 118.7797 126.5396 114.6091 120.4629 120.1327 119.3428 119.626 120.9774 119.3949 119.0917 119.8546 121.0445 123.9406 118.9438 117.0918 118.2315 119.7591 121.9921 119.2203 118.8961 121.8832 121.5721 117.9492 120.4752 120.4309 119.1956 120.3725 120.7687 119.0127 120.2186 120.4857 118.6587 120.8555 120.4144 119.8163 119.7685 111.6488 111.4908 106.3629 108.5805 109.3985 109.3111 151.6849 114.0778 156.8701 99.026 117.2857 80.1839 64.4436 65.7423 125.7522 64.7515 65.1707 164.6238 65.6259 104.6043 150.8789 114.5957 123.6634 109.1375 123.7231 127.117 125.1612 107.8792 124.1295 127.9564 128.0325 106.6081 127.3871 126.0012 124.2203 107.7718 128.2385 123.9037 125.5715 108.1389 127.0718 124.1576 118.6936 114.766 126.5348 118.5816 121.2463 119.1748 110.1972 110.9063 111.6307 107.4559 108.3047 108.2075 109.9345 111.4458 111.2171 108.0755 108.1347 107.9116 109.7903 111.4351 109.5856 108.5227 109.0852 108.3751 110.0782 110.2273 111.6773 108.1399 108.1242 108.4949 110.4913 111.5768 111.1553 108.1327 107.352 107.9725 110.0572 110.5423 110.2555 109.6387 106.9916 109.2842 111.3149 110.782 111.0813 107.5938 107.7805 108.1381</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="145">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="221">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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="221">5 5 33 33 3 3 33 33 3 3 3 3 3 3 5 5 5 5 5 5 1 2 3 3 3 2 2 7 7 2 2 6 6 5 5 9 9 5 5 8 8 5 5 32 32 6 6 12 12 6 6 11 11 6 6 39 39 6 6 13 13 7 7 14 14 8 8 16 16 8 8 15 15 8 8 10 10 9 9 18 18 11 11 13 13 11 11 21 21 11 11 20 20 12 12 22 22 15 15 24 24 16 16 25 25 2 37 38 40 2 36 38 40 2 35 37 40 2 34 36 40 2 34 35 40 2 2 34 34 35 35 36 36 37 37 38 38 36 36 42 42 35 35 42 42 33 33 33 35 35 35 36 36 36 34 34 58 58 33 33 33 34 34 34 37 37 37 34 34 46 46 33 33 33 34 34 34 38 38 38 35 35 54 54 33 33 33 35 35 35 38 38 38 33 33 33 36 36 36 37 37 37 9 9 62 62 9 9 9 40 40 40 39 39 39 63 63 63 68 68 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="221">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 62 62 62 62 62 62 62 62 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="221">3 3 3 3 5 5 5 5 33 33 33 33 33 33 33 33 33 33 33 33 4 4 28 28 28 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 39 39 39 39 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 40 40 40 40 40 40 40 40 35 35 35 35 36 36 36 36 42 42 42 42 42 42 42 42 42 37 37 37 37 58 58 58 58 58 58 58 58 58 38 38 38 38 46 46 46 46 46 46 46 46 46 38 38 38 38 54 54 54 54 54 54 54 54 54 50 50 50 50 50 50 50 50 50 40 40 40 40 62 62 62 62 62 62 64 64 64 64 64 64 64 64 64</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="221">1 4 1 4 6 7 6 7 34 35 36 37 38 40 34 35 36 37 38 40 28 28 29 30 31 8 9 8 9 10 32 10 32 11 12 11 12 13 39 13 39 12 14 12 14 15 16 15 16 10 17 10 17 15 18 15 18 40 62 40 62 8 17 8 17 13 19 13 19 20 21 20 21 21 22 21 22 11 19 11 19 23 24 23 24 23 25 23 25 17 26 17 26 16 26 16 26 20 27 20 27 19 27 19 27 42 42 42 42 58 58 58 58 46 46 46 46 54 54 54 54 50 50 50 50 39 41 39 41 39 41 39 41 39 41 39 41 37 58 37 58 38 46 38 46 43 44 45 43 44 45 43 44 45 38 54 38 54 59 60 61 59 60 61 59 60 61 37 50 37 50 47 48 49 47 48 49 47 48 49 36 50 36 50 55 56 57 55 56 57 55 56 57 51 52 53 51 52 53 51 52 53 33 41 33 41 63 64 68 63 64 68 65 66 67 65 66 67 65 66 67</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="221">168.3694 -12.5725 -9.7364 169.3217 131.4963 -56.6871 -50.1058 121.7109 121.6366 105.9444 24.1785 70.3984 32.6239 -80.084 -56.7173 -72.4095 -154.1754 -107.9555 -145.73 101.5621 -1.5996 179.2917 -59.4362 62.2124 -178.7088 165.0276 -14.0926 -6.7427 174.1371 -169.0139 8.8068 2.8614 -179.318 -173.36 5.7877 5.8152 -175.0371 172.7885 -10.4658 -6.3293 170.4164 2.3051 179.4331 -175.4673 1.6608 -1.0756 178.4476 179.7551 -0.7217 -0.8524 -179.7619 178.3188 -0.5906 2.2107 -179.6197 -174.9138 3.2559 65.9808 -113.2145 -117.1564 63.6484 -3.2665 175.6295 179.583 -1.521 -3.1627 178.3206 177.3065 -1.2102 -178.391 1.3759 1.1333 -179.0999 1.2876 -179.3813 -177.6001 1.731 2.6159 -178.9025 -175.585 2.8967 0.4754 -179.8856 -177.9837 1.6553 -0.3257 179.7284 179.9146 -0.0312 -0.6977 179.363 179.0627 -0.8766 -0.6237 179.3142 -179.9381 -0.0002 0.3469 -179.988 -179.2878 0.3772 -0.4208 179.914 179.5244 -0.1408 96.3542 154.9614 -160.7187 -56.9445 51.0275 -154.4293 161.3011 -106.0009 -106.6846 160.7798 -158.2054 -7.3911 -6.4448 -162.2422 155.4136 79.5661 -50.8099 160.5343 -156.3045 40.6308 -59.8521 108.6277 107.6562 -83.864 98.9486 -92.5716 143.3153 -48.2048 -150.8016 17.6782 -175.4762 -6.9964 2.8623 -179.1378 -178.754 -0.7542 -6.0703 173.2738 175.6157 -5.0402 -163.7039 -44.8437 75.9064 -72.8785 45.9817 166.7318 105.2064 -135.9334 -15.1833 1.5552 178.2478 -176.3449 0.3477 160.492 -79.1724 41.4131 74.5456 -165.1189 -44.5333 -107.8688 12.4667 133.0523 6.9882 178.1076 -172.3675 -1.2481 170.183 -70.0113 50.4497 -96.0741 23.7317 144.1927 83.1489 -157.0453 -36.5843 -5.3159 -176.7556 177.8138 6.3742 -161.7479 -42.5418 78.1394 104.0308 -136.763 -16.0819 -79.7646 39.4415 160.1227 161.031 -78.7054 41.2382 -103.297 16.9666 136.9102 66.4913 -173.2451 -53.3015 -15.1834 176.0936 163.9072 -4.8158 -157.1786 81.5632 -39.3817 23.6999 -97.5583 141.4969 -58.7125 60.965 -178.8262 179.7817 -60.5409 59.6679 62.8081 -177.5145 -57.3057</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="221">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</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-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="198">0.00067 0.00090 0.00112 0.00143 0.00169 0.00182 0.00243 0.00259 0.00364 0.00476 0.00622 0.00653 0.00790 0.00947 0.01132 0.01182 0.01187 0.01304 0.01362 0.01485 0.01524 0.01614 0.01682 0.01770 0.01858 0.01946 0.01959 0.02048 0.02113 0.02153 0.02164 0.02234 0.02262 0.02274 0.02388 0.02404 0.02450 0.02484 0.02525 0.02576 0.02609 0.02655 0.02717 0.02765 0.02810 0.02975 0.03007 0.03169 0.03613 0.03884 0.03972 0.04150 0.04171 0.04171 0.04193 0.04204 0.04222 0.04249 0.04269 0.04289 0.04327 0.04350 0.04465 0.04481 0.04567 0.04610 0.04772 0.05103 0.06604 0.07313 0.07575 0.07999 0.08225 0.08261 0.08329 0.08702 0.10952 0.11070 0.11171 0.11273 0.11524 0.11929 0.12006 0.12056 0.12103 0.12163 0.12197 0.12236 0.12259 0.12275 0.12318 0.12385 0.12493 0.13140 0.13951 0.14351 0.14521 0.14663 0.14678 0.14768 0.14882 0.14998 0.15133 0.15265 0.15305 0.15723 0.15954 0.16394 0.17525 0.17664 0.17920 0.18343 0.18676 0.18894 0.19022 0.19302 0.19418 0.19506 0.19710 0.19777 0.19946 0.20072 0.20488 0.20709 0.20949 0.23306 0.24142 0.24746 0.25356 0.25826 0.26630 0.26839 0.27914 0.28021 0.28909 0.29384 0.30449 0.31156 0.31244 0.31835 0.32560 0.33179 0.33628 0.33767 0.33783 0.33900 0.33959 0.34098 0.34154 0.34174 0.34273 0.34304 0.34382 0.34440 0.34463 0.34507 0.34595 0.34725 0.34817 0.34967 0.35022 0.35070 0.35097 0.35139 0.35286 0.35302 0.35368 0.35425 0.35564 0.35780 0.36028 0.36104 0.36204 0.36302 0.36315 0.36355 0.36455 0.36471 0.36690 0.37086 0.37230 0.38949 0.39605 0.39751 0.40836 0.42972 0.46189 0.46501 0.47726 0.48172 0.49038 0.50879 0.51026 0.53568 0.55625 0.56887 0.61160 0.84377</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 69.33 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00189519 0.00000272 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000095 0.00000030 0.00000030</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="443">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221</array>
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                     </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">0.000042 0.000007 0.007422 0.001896</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">-4.488092e-07</scalar>
                     </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.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0804937478</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">DiChloroEthane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">10.125000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.087447</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C32H31BrNO2Rh</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1328832 0.0753050 0.0742018</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>
                     </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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 45.</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= 763 764 765 765 768 MxSgAt= 68 MxSgA2= 68.</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="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">-4126.43655559819</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-4126.43655560</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.037508437647e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.039979812209e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.901446798412e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=     1893574 IEndB=     1893574 NGot=  5368709120 MDV=  5367450769</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  5367450769 LenY=  5366832187</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">Fock matrices will be formed incrementally for  20 cycles.</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=    68.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     69 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  10.1250, EpsInf=   2.0874)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    5368707703 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Generate precomputed XC quadrature information.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=   0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=  72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   207 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">207 vectors produced by pass  0 Test12= 8.70D-14 1.00D-09 XBig12= 3.29D+02 8.79D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">204 vectors produced by pass  1 Test12= 8.70D-14 1.00D-09 XBig12= 3.15D+01 8.48D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">204 vectors produced by pass  2 Test12= 8.70D-14 1.00D-09 XBig12= 1.44D+00 1.53D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">204 vectors produced by pass  3 Test12= 8.70D-14 1.00D-09 XBig12= 2.92D-02 1.80D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">204 vectors produced by pass  4 Test12= 8.70D-14 1.00D-09 XBig12= 4.44D-04 1.49D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">204 vectors produced by pass  5 Test12= 8.70D-14 1.00D-09 XBig12= 3.88D-06 1.13D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">188 vectors produced by pass  6 Test12= 8.70D-14 1.00D-09 XBig12= 2.51D-08 9.87D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">94 vectors produced by pass  7 Test12= 8.70D-14 1.00D-09 XBig12= 1.41D-10 7.14D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">18 vectors produced by pass  8 Test12= 8.70D-14 1.00D-09 XBig12= 8.02D-13 4.92D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass  9 Test12= 8.70D-14 1.00D-09 XBig12= 6.15D-15 3.74D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 10 Test12= 8.70D-14 1.00D-09 XBig12= 1.83D-15 1.56D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 11 Test12= 8.70D-14 1.00D-09 XBig12= 1.89D-15 2.16D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 12 Test12= 8.70D-14 1.00D-09 XBig12= 9.67D-16 1.39D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 13 Test12= 8.70D-14 1.00D-09 XBig12= 1.38D-15 2.12D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 14 Test12= 8.70D-14 1.00D-09 XBig12= 1.38D-15 1.54D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 15 Test12= 8.70D-14 1.00D-09 XBig12= 1.36D-15 1.62D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 16 Test12= 8.70D-14 1.00D-09 XBig12= 9.72D-16 1.40D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1560 with   207 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations    1 to     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      618.39 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">767.709 13.497 473.289 76.509 -42.329 614.172</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">585.303 23.426 400.115 46.642 -32.257 507.714</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">PT132818.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-10-30T00:15:39.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="149">-483.03548 -62.61668 -56.42418 -56.42109 -56.42096 -19.27498 -19.20307 -14.42446 -10.41710 -10.34274 -10.33901 -10.33658 -10.33329 -10.33193 -10.32973 -10.32802 -10.31746 -10.31679 -10.31573 -10.31435 -10.31214 -10.31149 -10.31043 -10.30754 -10.30385 -10.30324 -10.30276 -10.30098 -10.30081 -10.30070 -10.30013 -10.29905 -10.29783 -10.29647 -10.29513 -10.29453 -10.29337 -10.28857 -10.28651 -10.27845 -8.78562 -6.61004 -6.59858 -6.59823 -3.36134 -2.71395 -2.71066 -2.71039 -2.70126 -2.70125 -2.13084 -2.10022 -2.09893 -1.17752 -1.07256 -1.01163 -1.00513 -0.98258 -0.93968 -0.93371 -0.90282 -0.88625 -0.88488 -0.88260 -0.85855 -0.85393 -0.83509 -0.82127 -0.81381 -0.81071 -0.81028 -0.80725 -0.78628 -0.77548 -0.72648 -0.72257 -0.71621 -0.71468 -0.71191 -0.69964 -0.69157 -0.65274 -0.62823 -0.62155 -0.61744 -0.61647 -0.61291 -0.59966 -0.58867 -0.57992 -0.56496 -0.55840 -0.55737 -0.55007 -0.54476 -0.53429 -0.52780 -0.52345 -0.52182 -0.51802 -0.51757 -0.51513 -0.51327 -0.51113 -0.50599 -0.50380 -0.49771 -0.48798 -0.48662 -0.48410 -0.48197 -0.47933 -0.47709 -0.47646 -0.47449 -0.47109 -0.46534 -0.46480 -0.45820 -0.45526 -0.45095 -0.44784 -0.44220 -0.43939 -0.43366 -0.42999 -0.42781 -0.42341 -0.42108 -0.41563 -0.40856 -0.40275 -0.39856 -0.38799 -0.38146 -0.36876 -0.36273 -0.35837 -0.35417 -0.35158 -0.34147 -0.33661 -0.33411 -0.32202 -0.31121 -0.29887 -0.28685 -0.27624 -0.24864</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="584">-0.01621 -0.00309 0.03065 0.04793 0.05688 0.08250 0.09911 0.10753 0.11696 0.12175 0.12554 0.13066 0.13391 0.13980 0.14091 0.15091 0.15854 0.17038 0.17270 0.17678 0.17851 0.18299 0.18809 0.19535 0.19732 0.20429 0.20743 0.21065 0.21114 0.21362 0.21681 0.22129 0.22296 0.22388 0.22937 0.23259 0.24133 0.24176 0.24433 0.24527 0.24964 0.25038 0.25394 0.25812 0.26063 0.26597 0.26863 0.27923 0.28531 0.28716 0.29169 0.29856 0.30443 0.31320 0.31843 0.32046 0.32190 0.32677 0.32708 0.33401 0.33685 0.34147 0.34602 0.34844 0.35790 0.35917 0.36628 0.37082 0.37961 0.38231 0.38324 0.39536 0.39642 0.40066 0.40990 0.41424 0.42098 0.42741 0.43017 0.43533 0.43697 0.44325 0.45164 0.45409 0.46204 0.46503 0.47293 0.48151 0.48808 0.49094 0.49241 0.49885 0.50321 0.50544 0.50902 0.51616 0.51919 0.52292 0.52603 0.53191 0.53483 0.53862 0.54052 0.54239 0.54573 0.55150 0.55462 0.55904 0.56372 0.56466 0.56791 0.57345 0.57507 0.57874 0.58078 0.58921 0.59673 0.59840 0.60459 0.61290 0.61415 0.62337 0.62683 0.62899 0.63431 0.63652 0.63775 0.64286 0.64955 0.65190 0.65603 0.66509 0.67086 0.67352 0.67640 0.68243 0.68604 0.68944 0.69070 0.69564 0.70178 0.70521 0.70851 0.71197 0.71703 0.71887 0.72123 0.72594 0.73149 0.73461 0.73593 0.74219 0.74451 0.74716 0.74755 0.75175 0.75267 0.75442 0.75761 0.75996 0.76258 0.76312 0.76644 0.76844 0.77221 0.77426 0.77557 0.77729 0.77959 0.78160 0.78463 0.78762 0.79079 0.79190 0.79571 0.79809 0.79938 0.80193 0.80350 0.80895 0.80997 0.81249 0.81730 0.82142 0.82453 0.82635 0.82919 0.83099 0.83194 0.83751 0.84335 0.84521 0.84631 0.85382 0.85898 0.86582 0.86846 0.86999 0.87346 0.87823 0.88017 0.89004 0.89288 0.89829 0.90041 0.90616 0.90988 0.91428 0.91732 0.92017 0.92782 0.93043 0.94026 0.94344 0.95430 0.95616 0.96611 0.96751 0.98377 0.99307 0.99839 1.01336 1.02014 1.02261 1.03484 1.04007 1.05042 1.05772 1.06617 1.07745 1.08477 1.09341 1.10157 1.11211 1.12230 1.13249 1.13854 1.14784 1.15846 1.16733 1.17521 1.17721 1.18714 1.19366 1.20168 1.20397 1.21603 1.23164 1.23553 1.24383 1.24449 1.25454 1.26750 1.27161 1.27605 1.28286 1.28558 1.29148 1.29804 1.30080 1.31029 1.31809 1.32073 1.32872 1.33164 1.33773 1.33849 1.34613 1.34732 1.35845 1.36347 1.37089 1.37914 1.38877 1.39396 1.39718 1.41565 1.42123 1.42511 1.43203 1.43589 1.44583 1.46268 1.46460 1.47648 1.48055 1.48365 1.49704 1.50352 1.51314 1.52447 1.53261 1.54210 1.55848 1.56244 1.57522 1.57981 1.58587 1.58858 1.60217 1.60673 1.61351 1.61773 1.61854 1.62127 1.62862 1.63271 1.63556 1.64002 1.64482 1.64831 1.65280 1.66047 1.66800 1.67012 1.67716 1.69108 1.71007 1.72033 1.72113 1.72992 1.73259 1.74251 1.75271 1.75757 1.76036 1.76854 1.77379 1.77892 1.78133 1.78497 1.79712 1.80253 1.80739 1.81519 1.81722 1.82273 1.82730 1.83151 1.83738 1.83928 1.84075 1.84393 1.84515 1.85069 1.85253 1.85769 1.85911 1.86462 1.86726 1.86920 1.87417 1.87624 1.88082 1.88536 1.88765 1.88943 1.89526 1.89642 1.89812 1.90151 1.91194 1.91284 1.91541 1.92044 1.92335 1.93357 1.93639 1.93822 1.94310 1.94654 1.95736 1.95886 1.96297 1.97089 1.97474 1.97783 1.98502 1.98602 1.99125 1.99737 2.00570 2.00676 2.01014 2.01687 2.01770 2.02205 2.03079 2.03635 2.04375 2.04504 2.05020 2.05594 2.06110 2.07678 2.08304 2.09081 2.10316 2.10612 2.11029 2.11372 2.11593 2.12537 2.12858 2.14045 2.14437 2.14753 2.15375 2.15774 2.16091 2.16351 2.16774 2.17267 2.18017 2.18945 2.19241 2.19836 2.20028 2.21325 2.22338 2.22553 2.23509 2.23964 2.24681 2.25007 2.25794 2.26889 2.27921 2.28807 2.29238 2.29909 2.30880 2.31371 2.31406 2.32177 2.32680 2.32825 2.33717 2.35214 2.35656 2.35862 2.36064 2.37001 2.38532 2.39891 2.40910 2.41332 2.41739 2.42776 2.43373 2.44199 2.44756 2.44865 2.45479 2.46516 2.47637 2.48248 2.49099 2.49857 2.50350 2.50697 2.51496 2.52577 2.52753 2.53194 2.53613 2.54252 2.54745 2.55828 2.56728 2.57532 2.58396 2.59747 2.60711 2.61064 2.61749 2.62320 2.62757 2.64514 2.66209 2.68051 2.68379 2.68804 2.70291 2.70799 2.71112 2.71955 2.72962 2.73924 2.74472 2.74679 2.76199 2.76464 2.77492 2.77555 2.77758 2.78539 2.79488 2.80220 2.81054 2.81524 2.82796 2.83367 2.84332 2.84465 2.84918 2.86114 2.86636 2.87237 2.87539 2.87991 2.89344 2.90506 2.92117 2.93187 2.95021 2.95508 2.97872 2.98126 2.99631 3.00733 3.01682 3.02118 3.02865 3.03153 3.03371 3.03949 3.04678 3.05271 3.06112 3.06416 3.06814 3.07372 3.08811 3.09213 3.10283 3.10731 3.11508 3.11875 3.12210 3.12656 3.13473 3.14128 3.16478 3.19229 3.19360 3.24326 3.25897 3.26906 3.28577 3.32407 3.33286 3.35304 3.36819 3.45107 3.57833 3.59979 3.61467 3.61854 3.66270 3.67060 3.74987 3.75947 3.78677 3.84675 3.99430 4.17275 4.18149 4.23424 4.31081 4.34377 4.37560 4.42537 4.44645 4.46922 4.47247 4.49809 4.50688 4.51538 4.54725 4.57158 4.57550 30.76566 102.15550</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="68">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="68">O N C O C C C C C C C C C H C C C H C C C H C H H H H C H H H H Rh C C C C C C C Br C H H H C H H H C H H H C H H H C H H H C H C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="68">-0.352818 -0.415143 0.365845 -0.363427 0.072178 0.062804 -0.020911 0.044820 -0.008105 -0.072856 0.031417 -0.011640 -0.093343 0.030175 0.022811 0.005686 -0.032787 0.026841 -0.085375 -0.080361 -0.049818 0.031080 -0.016758 0.029567 0.029931 0.030115 0.042965 0.132440 0.042228 0.045899 0.055308 0.025345 0.044636 -0.163638 -0.150003 -0.079249 -0.082008 -0.168290 -0.171981 -0.133839 -0.101135 0.081909 0.067028 0.069077 0.060262 0.092485 0.059594 0.053712 0.046229 0.093624 0.057970 0.037948 0.079320 0.081638 0.061598 0.059483 0.053911 0.083664 0.062644 0.055229 0.067447 0.041843 0.026061 -0.070000 0.041951 0.043166 0.042829 0.030772</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="37">1 2 3 4 5 6 7 8 9 10 11 12 13 15 16 17 19 20 21 23 28 33 34 35 36 37 38 39 40 41 42 46 50 54 58 62 64</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O N C O C C C C C C C C C C C C C C C C C Rh C C C C C C C Br C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.352818 -0.415143 0.365845 -0.363427 0.072178 0.062804 0.004434 0.044820 -0.008105 -0.042681 0.031417 -0.011640 -0.066502 0.022811 0.005686 -0.001707 -0.055808 -0.050430 -0.019703 0.026207 0.275875 0.044636 -0.163638 -0.150003 -0.079249 -0.082008 -0.168290 -0.171981 -0.133839 -0.101135 0.278276 0.252020 0.268862 0.256630 0.268984 0.098675 0.057946</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">-3.70017273e-01 -3.18424782e+00 -2.74852507e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.67708832e+02 1.34965211e+01 4.73288712e+02 7.65086191e+01 -4.23286369e+01 6.14171935e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.5913 -8.8517 -0.0064 -0.0063 -0.0056 6.9465 20.2049 28.8584 37.3467</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="198">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|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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="198">20.1403 25.8653 37.1213 41.2584 51.0874 60.0773 70.3076 80.4050 88.3307 97.8625 100.9691 110.2315 120.4473 125.8476 131.2898 142.1413 154.4008 156.0961 157.4395 165.8541 173.1180 180.0360 184.3713 194.5183 199.5365 204.9040 214.5745 227.1968 234.3688 238.6279 244.3386 255.3006 289.6361 297.9491 299.1274 307.9869 312.3081 315.9026 319.4423 329.4698 351.5314 368.4883 385.5645 406.7118 432.8383 439.8875 441.8398 464.9962 478.4717 489.9861 496.3625 525.6870 534.2228 541.1363 545.6125 548.8781 566.1777 570.2432 579.8816 605.7236 614.5554 639.7452 646.8269 657.4753 658.2804 679.7185 690.6853 731.2984 732.9348 764.8818 778.6619 780.5555 793.3912 797.0047 805.1318 821.4444 824.9165 827.0738 839.4440 865.6605 884.0069 890.9836 905.5768 917.2628 934.8709 957.0059 963.6977 970.4401 974.3960 999.6758 1008.7859 1027.9297 1030.8148 1034.0825 1038.0248 1043.3913 1043.9997 1055.3641 1062.2746 1074.5294 1089.0360 1093.7919 1098.3269 1098.8007 1120.8036 1129.5388 1135.9036 1159.1266 1169.8044 1187.3773 1189.3448 1192.2760 1193.9619 1194.1183 1220.2870 1227.7327 1245.8545 1264.0379 1277.3688 1288.0819 1312.8668 1333.7194 1343.9802 1359.7578 1371.4297 1378.6877 1379.6367 1386.7578 1397.0298 1398.1829 1402.5830 1425.7227 1426.8013 1431.9610 1433.2430 1433.5547 1436.8474 1437.8466 1438.7914 1441.8969 1448.8216 1451.5521 1452.7203 1454.9707 1457.8466 1458.2041 1465.8357 1466.1949 1470.7375 1471.2643 1473.6447 1478.5502 1479.1736 1503.2501 1504.1685 1510.7173 1556.3889 1562.8291 1576.6138 1610.2590 1620.4389 1657.4489 1679.1747 1684.8711 1691.9372 1723.7148 1776.4675 3043.6919 3051.9638 3053.6445 3056.4390 3056.9749 3057.9591 3060.0112 3080.3225 3134.9411 3142.5040 3143.0424 3146.2418 3149.4992 3151.8688 3152.5774 3152.9625 3155.3416 3178.9413 3181.3834 3181.6381 3183.6057 3185.6741 3189.7565 3196.2144 3199.3180 3200.6629 3204.9022 3208.6101 3216.3259 3221.4347 3230.6527</array>
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</module>
