<?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-KIMIK6010</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">27-Nov-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">219</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C33H36NO4Rh)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C33H36NO4Rh)]</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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               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H11NO2.C10H15.C5H10O2.Rh/c1-21-18(20)19-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12;1-6-7(2)9(4)10(5)8(6)3;1-5(2,3)4(6)7;/h2-8,10H,1H3;1-5H3;6H,1-3H3;/q-1;;-1;+2/rC33H36NO4Rh/c1-28(2,3)26(35)38-39(29(4)30(39,5)32(39,7)33(39,8)31(29,39)6)22-17-20-12-10-11-18-13-14-19-15-16-21(34(39)27(36)37-9)25(22)24(19)23(18)20/h10-17,35H,1-9H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,26,23,22,24,20,15,11,10,8,19,18,14,7,6,13,9,31,5,32,33;43,47,59,51,55,38,39,40,41,42;64,68,72,4,63,2,3;1/E:;(1,2,3,4,5)(6,7,8,9,10);(1,2,3);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19-1,20.1;6.3,7.3,8.3,9.3,10.3;4.3,7-1;/rA:75nRhOOC3NC3C3C3C3C3C3HC3C3C3HHC3C3C3HC3C3C3HC3HHHHC3O1OCHHHCCCCCCHHHCHHHCHHHCHHHCHHHCCHHHCHHHCHHH/rB:;s1;s2s3;s1;s5;s6;s6;s7;s1s7;s8;s8;s9;s9s11;s10;s2;s11;s13s15;s13;s14;s15;s18;s19;s19s20;s20;s22s23;s22;s23;s24;s26;s5;s31;s31;s33;s34;s34;s34;s1;s1s38;s1s38;s1s39;s1s40s41;s38;s43;s43;s43;s39;s47;s47;s47;s41;s51;s51;s51;s42;s55;s55;s55;s40;s59;s59;s59;s4;s63;s64;s64;s64;s63;s68;s68;s68;s63;s72;s72;s72;/rC:.9799,.856,.0405;-.1574,-1.9474,1.7424;1.6859,-.75,1.3936;1.1418,-1.7894,1.7479;.6416,-.6494,-1.377;-.6993,-.9132,-1.6334;-1.5846,-.3003,-.7183;-1.2442,-1.7079,-2.6636;-2.9762,-.5284,-.7903;-1.0055,.5118,.3336;-2.6211,-1.8884,-2.7595;-.5784,-2.185,-3.3778;-3.831,.0242,.2135;-3.5157,-1.3236,-1.8375;-1.8336,.986,1.3135;-.5861,-1.1219,1.4212;-3.0184,-2.5025,-3.5728;-3.2641,.7704,1.2859;-5.2363,-.196,.148;-4.9419,-1.5194,-1.8867;-1.4369,1.5759,2.1445;-4.1202,1.2876,2.2716;-6.0538,.3455,1.1518;-5.7622,-.98,-.9459;-5.357,-2.1204,-2.7006;-5.4961,1.0781,2.1985;-3.6956,1.8625,3.0989;-7.1338,.1827,1.108;-6.8424,-1.1401,-.9951;-6.1465,1.4916,2.9734;1.6355,-1.3543,-1.9684;1.5437,-2.2058,-2.8397;2.8429,-1.0149,-1.4592;3.9661,-1.631,-2.0485;4.066,-1.3594,-3.1112;4.8421,-1.2704,-1.4947;3.9139,-2.7278,-1.9751;2.0172,2.4786,1.0471;.8621,3.0011,.4091;2.9331,1.9824,.0186;.9689,2.6802,-.9979;2.3066,2.1408,-1.2273;2.3429,2.5323,2.5045;2.8852,1.6298,2.8197;2.9855,3.4011,2.7225;1.4357,2.6192,3.1173;-.2242,3.8037,1.0429;-.3446,3.564,2.1077;.0323,4.8735,.9698;-1.1895,3.6557,.5424;.0112,3.0853,-2.0719;-1.0218,3.1013,-1.6985;.2529,4.0921,-2.4505;.0534,2.3873,-2.9194;2.8462,1.8196,-2.581;2.1413,1.2014,-3.1553;2.9975,2.7536,-3.1459;3.8049,1.291,-2.5252;4.2789,1.4037,.309;4.7591,1.0249,-.6017;4.9406,2.1624,.7566;4.1991,.5697,1.0222;1.9525,-3.0019,2.1736;1.0893,-4.0301,2.9085;.2753,-4.406,2.2729;1.7141,-4.8871,3.2019;.6442,-3.6053,3.8211;2.5046,-3.6007,.8644;3.1532,-2.8776,.3508;3.093,-4.5023,1.0929;1.6924,-3.8853,.1775;3.1104,-2.5343,3.0637;2.7393,-2.0749,3.993;3.7376,-3.3962,3.3363;3.7418,-1.8004,2.5435;/R:/0/N:64,68,72,43,47,59,51,55,34,26,23,22,24,20,11,8,15,19,14,18,6,10,13,9,7,4,31,63,38,39,40,41,42,5,2,32,33,3,1/E:(1,2,3)(4,5,6,7,8)(29,30,31,32,33)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,36.1,39.8</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-4721.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="75">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">103 16 16 12 14 12 12 12 12 12 12 1 12 12 12 1 1 12 12 12 1 12 12 12 1 12 1 1 1 1 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="75">102.9048000 15.9949146 15.9949146 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 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 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">1 0 0 0 2 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 0 1 1 1 1 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="75">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 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="84">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 R78 R79 R80 R81 R82 R83 R84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 15 15 18 19 19 20 20 22 22 23 23 24 26 31 31 33 34 34 34 38 38 38 39 39 40 40 41 41 42 43 43 43 47 47 47 51 51 51 55 55 55 59 59 59 63 63 63 64 64 64 68 68 68 72 72 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">5 10 38 39 40 41 42 4 16 4 63 6 31 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 18 21 22 23 24 24 25 26 27 26 28 29 30 32 33 34 35 36 37 39 40 43 41 47 42 59 42 51 55 44 45 46 48 49 50 52 53 54 56 57 58 60 61 62 64 68 72 65 66 67 69 70 71 73 74 75</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="84">2.0952 2.0362 2.1731 2.1797 2.2549 2.099 2.2402 1.3088 0.9841 1.2256 1.5195 1.3904 1.3544 1.4131 1.4106 1.412 1.4497 1.392 1.0868 1.4296 1.4213 1.3678 2.0069 1.4034 1.0939 1.4242 1.4239 1.4404 1.4469 1.0936 1.4042 1.4033 1.445 1.3597 1.0936 1.3937 1.0933 1.3941 1.0931 1.0931 1.0929 1.2217 1.3536 1.4102 1.1014 1.0973 1.1005 1.4193 1.4639 1.4944 1.4471 1.4919 1.4035 1.4935 1.4605 1.4949 1.4923 1.099 1.1024 1.0983 1.0981 1.1025 1.0974 1.0986 1.1024 1.0988 1.0995 1.102 1.0962 1.0971 1.1017 1.1002 1.5305 1.5419 1.5335 1.0991 1.1004 1.1006 1.0987 1.1006 1.1012 1.1011 1.1003 1.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="159">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 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="159">5 5 5 5 5 5 10 10 10 10 10 38 38 39 39 40 4 2 2 3 1 1 6 5 5 7 6 6 9 6 6 11 7 7 13 1 1 1 7 7 15 8 8 14 9 9 18 9 9 11 10 10 18 2 13 13 15 13 13 23 14 14 24 18 18 26 19 19 26 19 19 20 22 22 23 5 5 32 31 33 33 33 35 35 36 1 39 39 40 1 38 38 41 1 38 38 42 1 39 39 42 1 40 40 41 38 38 38 44 44 45 39 39 39 48 48 49 41 41 41 52 52 53 42 42 42 56 56 57 40 40 40 60 60 61 4 4 4 64 64 68 63 63 63 65 65 66 63 63 63 69 69 70 63 63 63 73 73 74</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="159">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 26 26 26 31 31 31 33 34 34 34 34 34 34 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 43 43 47 47 47 47 47 47 51 51 51 51 51 51 55 55 55 55 55 55 59 59 59 59 59 59 63 63 63 63 63 63 64 64 64 64 64 64 68 68 68 68 68 68 72 72 72 72 72 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="159">10 38 39 40 41 42 38 39 40 41 42 41 42 40 42 41 16 3 63 63 6 31 31 7 8 8 9 10 10 11 12 12 13 14 14 7 15 16 15 16 16 14 17 17 18 19 19 11 20 20 18 21 21 10 15 22 22 23 24 24 24 25 25 26 27 27 26 28 28 20 29 29 23 30 30 32 33 33 34 35 36 37 36 37 37 43 40 43 43 47 41 47 47 59 42 59 59 51 42 51 51 55 41 55 55 44 45 46 45 46 46 48 49 50 49 50 50 52 53 54 53 54 54 56 57 58 57 58 58 60 61 62 61 62 62 64 68 72 68 72 72 65 66 67 66 67 67 69 70 71 70 71 71 73 74 75 74 75 75</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="159">79.5446 157.9648 144.3686 119.4855 106.793 97.1728 121.6663 95.1235 158.5056 102.3008 139.1042 65.337 63.3307 63.6957 64.1052 64.252 109.4239 122.8131 115.7521 121.3942 114.6318 123.4272 121.896 113.7352 127.8887 118.3732 120.961 117.5525 121.4116 120.3645 119.3821 120.2515 119.413 120.133 120.4415 112.3182 129.4131 90.6798 118.175 91.1832 91.1767 122.2173 118.9007 118.8764 119.5544 119.8696 120.5654 117.8567 118.4933 123.6455 122.2308 120.778 116.968 161.9479 119.074 118.6101 122.3097 118.8402 118.551 122.6065 121.3193 118.4175 120.2625 120.6446 119.2157 120.1393 120.4527 119.3056 120.2409 121.293 118.2389 120.465 120.8842 119.5699 119.5457 128.2422 111.0861 120.6688 116.3402 111.5738 106.3395 111.7038 109.4798 108.3308 109.375 125.6375 108.5552 127.0549 124.1259 129.8385 107.175 126.8453 125.8848 125.8133 107.8251 123.9528 128.2177 126.4595 107.594 126.233 125.0336 127.1626 108.1264 128.2855 123.5839 110.9624 110.3806 111.5283 107.6296 108.2107 107.9883 111.9856 108.9319 111.9674 107.5571 108.4441 107.7748 111.2363 110.7183 110.938 108.0364 107.9076 107.869 111.288 109.4018 111.9511 107.2709 108.4267 108.3487 111.5157 110.6913 110.7575 108.1915 107.9492 107.5917 111.6987 105.2492 108.7907 110.4143 110.6127 109.931 111.7013 109.3291 111.5226 107.9624 108.1795 108.0124 110.6524 109.4658 111.4635 108.7006 108.2961 108.1852 111.2636 109.593 111.2699 108.0475 108.3318 108.2283</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="159">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="247">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 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="247">10 10 38 38 39 39 40 40 41 41 42 42 5 5 5 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 5 10 41 42 5 10 40 42 5 10 39 41 5 10 38 40 5 10 38 39 16 16 4 2 2 2 3 3 3 1 1 31 31 1 1 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 6 9 9 9 6 6 12 12 7 7 14 14 7 7 13 13 1 1 7 7 16 16 1 7 15 8 8 17 17 9 9 19 19 9 9 18 18 9 9 11 11 10 10 21 21 13 13 15 15 13 13 24 24 13 13 23 23 14 14 25 25 18 18 27 27 19 19 28 28 5 32 31 31 31 40 40 43 43 39 39 43 43 1 1 1 39 39 39 40 40 40 38 38 47 47 1 1 1 38 38 38 41 41 41 38 38 59 59 1 1 1 38 38 38 42 42 42 39 39 51 51 1 1 1 39 39 39 42 42 42 1 1 1 40 40 40 41 41 41 4 4 4 68 68 68 72 72 72 4 4 4 64 64 64 72 72 72 4 4 4 64 64 64 68 68 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="247">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 31 31 33 33 33 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="247">5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 4 4 16 63 63 63 63 63 63 6 6 6 6 31 31 31 31 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 33 33 34 34 34 39 39 39 39 40 40 40 40 43 43 43 43 43 43 43 43 43 41 41 41 41 47 47 47 47 47 47 47 47 47 42 42 42 42 59 59 59 59 59 59 59 59 59 42 42 42 42 51 51 51 51 51 51 51 51 51 55 55 55 55 55 55 55 55 55 64 64 64 64 64 64 64 64 64 68 68 68 68 68 68 68 68 68 72 72 72 72 72 72 72 72 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="247">6 31 6 31 6 31 6 31 6 31 6 31 7 15 16 7 15 16 7 15 16 7 15 16 7 15 16 7 15 16 43 43 43 43 47 47 47 47 59 59 59 59 51 51 51 51 55 55 55 55 3 63 10 64 68 72 64 68 72 7 8 7 8 32 33 32 33 9 10 9 10 11 12 11 12 13 14 13 14 1 15 16 1 15 16 14 17 14 17 18 19 18 19 11 20 11 20 18 21 18 21 18 21 2 2 2 9 20 9 20 15 22 15 22 23 24 23 24 24 25 24 25 13 22 13 22 26 27 26 27 26 28 26 28 20 29 20 29 19 29 19 29 23 30 23 30 22 30 22 30 34 34 35 36 37 41 47 41 47 42 59 42 59 44 45 46 44 45 46 44 45 46 42 51 42 51 48 49 50 48 49 50 48 49 50 41 55 41 55 60 61 62 60 61 62 60 61 62 40 55 40 55 52 53 54 52 53 54 52 53 54 56 57 58 56 57 58 56 57 58 65 66 67 65 66 67 65 66 67 69 70 71 69 70 71 69 70 71 73 74 75 73 74 75 73 74 75</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="247">13.2331 -164.3644 -151.9983 30.4043 -70.937 111.4655 -156.0633 26.3393 -86.5898 95.8128 -125.4878 56.9148 -12.2488 171.3918 79.3095 161.2994 -15.06 -107.1423 132.1683 -44.1911 -136.2734 141.5684 -34.791 -126.8733 92.8485 -83.5109 -175.5932 76.6555 -99.7039 168.2138 -126.3471 70.7826 160.3369 -156.056 94.5801 15.3962 -160.7761 158.5368 -65.8015 144.0975 154.5526 -161.2976 42.6419 -39.9924 -159.4066 157.8084 -6.6227 -88.9179 162.5762 -154.783 -0.1348 -177.8444 45.5263 -17.165 102.6756 -139.551 165.0901 -75.0694 42.704 -11.1831 169.4498 166.4552 -12.9119 -176.6816 3.945 5.8909 -173.4826 -176.3542 0.5409 3.0781 179.9732 178.703 -0.8018 -0.6384 179.8568 175.1722 -3.5511 -1.6022 179.6745 10.4825 -172.7077 -80.7384 -172.6373 4.1725 96.1419 -1.3743 179.4927 178.1262 -1.0068 -1.3861 179.7911 177.3332 -1.4895 1.5111 -179.2251 -177.1989 2.0649 172.408 -5.7847 -3.7712 178.0362 -95.7444 86.0629 -37.0576 75.2824 -166.502 0.9297 -178.2931 -179.9372 0.84 1.7986 -179.0784 -179.3871 -0.264 179.3888 -0.0698 0.5781 -178.8805 -1.1014 179.1949 178.1167 -1.587 0.8723 -178.2168 179.1301 0.041 -0.2079 -179.9607 178.8853 -0.8676 -0.4266 179.8886 179.0088 -0.6759 1.0502 -179.5868 -178.3868 0.9762 -0.4596 -179.8086 179.2387 -0.1103 0.3644 -179.7899 -179.8851 -0.0393 -0.0387 -179.8844 179.6431 -0.2026 -176.6545 3.9177 62.6198 -178.0654 -58.805 7.2657 -169.341 -178.4857 4.9076 -2.9668 177.7423 -177.4228 3.2863 53.3305 172.5604 -67.3928 145.9152 -94.8548 25.192 -40.6748 78.5551 -161.3981 -8.7645 -176.9936 167.8838 -0.3453 66.426 -174.7318 -55.6305 -28.6054 90.2368 -150.6619 155.397 -85.7608 33.3405 -2.5364 178.1895 176.7149 -2.5592 90.0106 -149.4843 -30.2325 175.5194 -63.9755 55.2763 -3.6213 116.8837 -123.8644 7.0154 -173.6686 175.4223 -5.2617 60.7874 -179.0718 -59.3381 -34.8192 85.3216 -154.9447 158.9189 -80.9403 38.7935 32.5486 150.9107 -88.9711 129.1132 -112.5247 7.5934 -50.0587 68.3034 -171.5785 60.8088 -179.7625 -60.3834 -55.9443 63.4845 -177.1364 -177.855 -58.4263 60.9528 61.2697 -178.9526 -59.3064 -178.0423 -58.2646 61.3816 -55.7302 64.0475 -176.3064 63.5428 -177.0254 -57.3648 -59.4976 59.9342 179.5948 178.308 -62.2602 57.4004</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="247">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">450</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">450</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 13 out of a maximum of 450</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="219">0.00198 0.00234 0.00324 0.00363 0.00537 0.00755 0.00834 0.00838 0.00851 0.00866 0.00870 0.00993 0.01349 0.01511 0.01567 0.01597 0.01646 0.01741 0.01760 0.01770 0.01788 0.01814 0.01848 0.01872 0.01934 0.01996 0.02033 0.02041 0.02057 0.02077 0.02093 0.02097 0.02107 0.02127 0.02137 0.02157 0.02170 0.02175 0.02239 0.02254 0.02456 0.02929 0.03070 0.03154 0.03639 0.03868 0.04091 0.04189 0.04500 0.04547 0.04652 0.05032 0.05330 0.05388 0.05408 0.05437 0.05456 0.05553 0.05614 0.05648 0.05666 0.05685 0.05732 0.05782 0.05792 0.05814 0.05858 0.05868 0.05910 0.05915 0.06002 0.06027 0.06056 0.06552 0.07020 0.08294 0.09949 0.10093 0.10579 0.10623 0.11615 0.12245 0.14658 0.14965 0.15504 0.15864 0.15972 0.15990 0.15995 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16026 0.16038 0.16092 0.16173 0.16203 0.16948 0.17432 0.20298 0.20975 0.21497 0.22131 0.22315 0.22509 0.22636 0.23505 0.23820 0.24432 0.24482 0.24781 0.24957 0.24987 0.25082 0.25189 0.26650 0.28040 0.28999 0.29199 0.29312 0.29548 0.30115 0.30517 0.30815 0.31876 0.32742 0.32922 0.32999 0.33105 0.33171 0.33375 0.33419 0.33422 0.33465 0.33470 0.33517 0.33545 0.33554 0.33565 0.33620 0.33627 0.33629 0.33646 0.33651 0.33699 0.33749 0.33760 0.33798 0.33801 0.33811 0.33834 0.33847 0.33871 0.33924 0.33976 0.33982 0.34013 0.34195 0.34371 0.34380 0.34401 0.34437 0.34455 0.34457 0.34479 0.34564 0.35203 0.35462 0.36091 0.37459 0.37729 0.38888 0.39086 0.39318 0.39883 0.40249 0.41645 0.42782 0.43132 0.43986 0.44254 0.45000 0.45079 0.45447 0.46229 0.46420 0.47685 0.49940 0.51426 0.52176 0.54265 0.54776 0.69111 0.92667 0.94630 2.31211</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.32220380e-08</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">0.000026 0.000003 0.001798 0.000411</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">-5.209149e-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="84">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 R78 R79 R80 R81 R82 R83 R84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 15 15 18 19 19 20 20 22 22 23 23 24 26 31 31 33 34 34 34 38 38 38 39 39 40 40 41 41 42 43 43 43 47 47 47 51 51 51 55 55 55 59 59 59 63 63 63 64 64 64 68 68 68 72 72 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">5 10 38 39 40 41 42 4 16 4 63 6 31 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 18 21 22 23 24 24 25 26 27 26 28 29 30 32 33 34 35 36 37 39 40 43 41 47 42 59 42 51 55 44 45 46 48 49 50 52 53 54 56 57 58 60 61 62 64 68 72 65 66 67 69 70 71 73 74 75</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="84">2.0962 2.0397 2.1659 2.1735 2.2456 2.0958 2.2325 1.3085 0.9843 1.2258 1.5194 1.3905 1.3545 1.4132 1.4106 1.4121 1.4497 1.392 1.0868 1.4296 1.4213 1.3678 2.0033 1.4034 1.0939 1.4242 1.4239 1.4404 1.4469 1.0936 1.4042 1.4032 1.445 1.3597 1.0936 1.3937 1.0933 1.3941 1.0931 1.0931 1.0929 1.2217 1.3537 1.4102 1.1014 1.0973 1.1005 1.4194 1.4627 1.4948 1.4465 1.4923 1.404 1.4938 1.4594 1.4952 1.4927 1.099 1.1023 1.0983 1.0981 1.1024 1.0974 1.0986 1.1024 1.0988 1.0995 1.1019 1.0961 1.0971 1.1017 1.1002 1.5305 1.5419 1.5335 1.0991 1.1004 1.1006 1.0987 1.1006 1.1012 1.1011 1.1003 1.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="159">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 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="159">5 5 5 5 5 5 10 10 10 10 10 38 38 39 39 40 4 2 2 3 1 1 6 5 5 7 6 6 9 6 6 11 7 7 13 1 1 1 7 7 15 8 8 14 9 9 18 9 9 11 10 10 18 2 13 13 15 13 13 23 14 14 24 18 18 26 19 19 26 19 19 20 22 22 23 5 5 32 31 33 33 33 35 35 36 1 39 39 40 1 38 38 41 1 38 38 42 1 39 39 42 1 40 40 41 38 38 38 44 44 45 39 39 39 48 48 49 41 41 41 52 52 53 42 42 42 56 56 57 40 40 40 60 60 61 4 4 4 64 64 68 63 63 63 65 65 66 63 63 63 69 69 70 63 63 63 73 73 74</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="159">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 26 26 26 31 31 31 33 34 34 34 34 34 34 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 43 43 47 47 47 47 47 47 51 51 51 51 51 51 55 55 55 55 55 55 59 59 59 59 59 59 63 63 63 63 63 63 64 64 64 64 64 64 68 68 68 68 68 68 72 72 72 72 72 72</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="159">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="246">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 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="246">10 10 38 38 39 39 40 40 41 41 42 42 5 5 5 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 5 10 41 42 5 10 40 42 5 10 39 41 5 10 38 40 5 10 38 39 16 16 4 2 2 2 3 3 3 1 1 31 31 1 1 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 6 9 9 9 6 6 12 12 7 7 14 14 7 7 13 13 1 1 7 7 16 16 1 7 15 8 8 17 17 9 9 19 19 9 9 18 18 9 9 11 11 10 10 21 21 13 13 15 15 13 13 24 24 13 13 23 23 14 14 25 25 18 18 27 27 19 19 28 28 5 32 31 31 31 40 40 43 43 39 39 43 43 1 1 1 39 39 39 40 40 40 38 38 47 47 1 1 1 38 38 38 41 41 41 38 38 59 59 1 1 1 38 38 38 42 42 42 39 39 51 51 1 1 1 39 39 39 42 42 42 1 1 1 40 40 40 41 41 41 4 4 4 68 68 68 72 72 72 4 4 4 64 64 64 72 72 72 4 4 4 64 64 64 68 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="246">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 31 31 33 33 33 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63</array>
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                        <array dataType="xsd:integer" dictRef="g:atom4" size="246">6 31 6 31 6 31 6 31 6 31 6 31 7 15 16 7 15 16 7 15 16 7 15 16 7 15 16 7 15 16 43 43 43 43 47 47 47 47 59 59 59 59 51 51 51 51 55 55 55 55 3 63 10 64 68 72 64 68 72 7 8 7 8 32 33 32 33 9 10 9 10 11 12 11 12 13 14 13 14 1 15 16 1 15 16 14 17 14 17 18 19 18 19 11 20 11 20 18 21 18 21 18 21 2 2 2 9 20 9 20 15 22 15 22 23 24 23 24 24 25 24 25 13 22 13 22 26 27 26 27 26 28 26 28 20 29 20 29 19 29 19 29 23 30 23 30 22 30 22 30 34 34 35 36 37 41 47 41 47 42 59 42 59 44 45 46 44 45 46 44 45 46 42 51 42 51 48 49 50 48 49 50 48 49 50 41 55 41 55 60 61 62 60 61 62 60 61 62 40 55 40 55 52 53 54 52 53 54 52 53 54 56 57 58 56 57 58 56 57 58 65 66 67 65 66 67 65 66 67 69 70 71 69 70 71 69 70 71 73 74 75 73 74 75 73 74</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="246">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">1</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVPP</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="74">4 6 7 8 9 10 11 13 14 15 18 19 20 22 23 24 26 31 34 38 39 40 41 42 43 47 51 55 59 63 64 68 72 12 16 17 21 25 27 28 29 30 35 36 37 44 45 46 48 49 50 52 53 54 56 57 58 60 61 62 65 66 67 69 70 71 73 74 75 2 3 32 33 5</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">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">2</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">3</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">4</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">5</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">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">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">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">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">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">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">17</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">18</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">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">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">22</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">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">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">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">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">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">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">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">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">32</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">33</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">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">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">36</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">37</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">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">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">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">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">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">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">47</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">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">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">51</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">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">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">55</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">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">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">59</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">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">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">63</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">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">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">69</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">70</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">71</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">72</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">73</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">74</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">75</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">75</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">75</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">75</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">-0.0892782266</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">C33H36NO4Rh</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="Rh"
                                 id="a1"
                                 x3="-0.97986"
                                 y3="-0.855988"
                                 z3="0.040455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.15739"
                                 y3="1.947417"
                                 z3="1.742345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.685932"
                                 y3="0.749981"
                                 z3="1.393545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.14181"
                                 y3="1.789384"
                                 z3="1.747914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.641587"
                                 y3="0.649432"
                                 z3="-1.376974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.699247"
                                 y3="0.91324"
                                 z3="-1.633381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.584625"
                                 y3="0.300328"
                                 z3="-0.718344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.244197"
                                 y3="1.707856"
                                 z3="-2.663614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.976233"
                                 y3="0.528409"
                                 z3="-0.790266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.005474"
                                 y3="-0.511828"
                                 z3="0.333603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.621095"
                                 y3="1.88837"
                                 z3="-2.759496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.578403"
                                 y3="2.185011"
                                 z3="-3.377812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.83103"
                                 y3="-0.024178"
                                 z3="0.213531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.515732"
                                 y3="1.323596"
                                 z3="-1.837467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.833632"
                                 y3="-0.986016"
                                 z3="1.313448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.586098"
                                 y3="1.121919"
                                 z3="1.421162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.018388"
                                 y3="2.502526"
                                 z3="-3.572819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.264112"
                                 y3="-0.770426"
                                 z3="1.285933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.236274"
                                 y3="0.196011"
                                 z3="0.148015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.941917"
                                 y3="1.519393"
                                 z3="-1.886656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.436889"
                                 y3="-1.575932"
                                 z3="2.144455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.120177"
                                 y3="-1.287617"
                                 z3="2.27157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.05379"
                                 y3="-0.345481"
                                 z3="1.151796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.762222"
                                 y3="0.980052"
                                 z3="-0.945946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.356957"
                                 y3="2.12039"
                                 z3="-2.700591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.496092"
                                 y3="-1.078144"
                                 z3="2.198506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.695608"
                                 y3="-1.862535"
                                 z3="3.098895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.133823"
                                 y3="-0.182668"
                                 z3="1.107983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.842416"
                                 y3="1.140135"
                                 z3="-0.995056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.146487"
                                 y3="-1.491594"
                                 z3="2.973423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.635474"
                                 y3="1.354321"
                                 z3="-1.968413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-1.543657"
                                 y3="2.2058"
                                 z3="-2.839719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="-2.842891"
                                 y3="1.014863"
                                 z3="-1.459234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-3.966095"
                                 y3="1.631035"
                                 z3="-2.048533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.066045"
                                 y3="1.359345"
                                 z3="-3.111207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.842051"
                                 y3="1.270441"
                                 z3="-1.494698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.913857"
                                 y3="2.727822"
                                 z3="-1.975141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-2.017203"
                                 y3="-2.478589"
                                 z3="1.047051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-0.862072"
                                 y3="-3.001097"
                                 z3="0.409077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-2.933128"
                                 y3="-1.982353"
                                 z3="0.018559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-0.968949"
                                 y3="-2.680155"
                                 z3="-0.997928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-2.306647"
                                 y3="-2.14083"
                                 z3="-1.227326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="-2.34294"
                                 y3="-2.532279"
                                 z3="2.504501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.885167"
                                 y3="-1.629821"
                                 z3="2.81969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.985508"
                                 y3="-3.401074"
                                 z3="2.722516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.435647"
                                 y3="-2.619165"
                                 z3="3.117326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="0.224171"
                                 y3="-3.80374"
                                 z3="1.042915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.344606"
                                 y3="-3.564026"
                                 z3="2.107698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.032311"
                                 y3="-4.873459"
                                 z3="0.969792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.189462"
                                 y3="-3.655707"
                                 z3="0.542368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="-0.011219"
                                 y3="-3.085314"
                                 z3="-2.071868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.021842"
                                 y3="-3.101273"
                                 z3="-1.698478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.252903"
                                 y3="-4.092048"
                                 z3="-2.450462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.053391"
                                 y3="-2.387293"
                                 z3="-2.91938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a55"
                                 x3="-2.846207"
                                 y3="-1.819628"
                                 z3="-2.581039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.141308"
                                 y3="-1.201367"
                                 z3="-3.155341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.9975"
                                 y3="-2.75365"
                                 z3="-3.145885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.804852"
                                 y3="-1.290987"
                                 z3="-2.525212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a59"
                                 x3="-4.278926"
                                 y3="-1.403657"
                                 z3="0.309051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-4.759126"
                                 y3="-1.024847"
                                 z3="-0.601695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-4.940575"
                                 y3="-2.162413"
                                 z3="0.756642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a62"
                                 x3="-4.199105"
                                 y3="-0.569728"
                                 z3="1.022239">
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                        <formula concise="C33H36NO4Rh"/>
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                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C18H11NO2.C10H15.C5H10O2.Rh/c1-21-18(20)19-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12;1-6-7(2)9(4)10(5)8(6)3;1-5(2,3)4(6)7;/h2-8,10H,1H3;1-5H3;6H,1-3H3;/q-1;;-1;+2/rC33H36NO4Rh/c1-28(2,3)26(35)38-39(29(4)30(39,5)32(39,7)33(39,8)31(29,39)6)22-17-20-12-10-11-18-13-14-19-15-16-21(34(39)27(36)37-9)25(22)24(19)23(18)20/h10-17,35H,1-9H3">
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                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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1.86345 1.86677 1.86740 1.86923 1.87174 1.87620 1.87948 1.88595 1.88807 1.88888 1.89272 1.90020 1.90196 1.90690 1.90964 1.91327 1.91501 1.91778 1.92079 1.92467 1.93201 1.93450 1.94081 1.94238 1.94798 1.95117 1.95504 1.95786 1.96634 1.96935 1.97415 1.97843 1.98117 1.98903 1.99291 1.99512 2.00154 2.00739 2.01237 2.01372 2.01757 2.02320 2.02788 2.03300 2.03668 2.04185 2.04870 2.05186 2.05565 2.05864 2.06622 2.06816 2.07513 2.08248 2.08801 2.09447 2.10200 2.10771 2.11435 2.11664 2.12033 2.12286 2.12906 2.13359 2.14227 2.14742 2.14990 2.15600 2.15956 2.16008 2.16701 2.17519 2.17900 2.19285 2.19363 2.19758 2.20576 2.20847 2.21156 2.22480 2.23273 2.23815 2.24113 2.24753 2.25197 2.27070 2.27824 2.28464 2.29238 2.29708 2.30423 2.30564 2.30807 2.31446 2.32324 2.32555 2.32687 2.33524 2.33727 2.33964 2.34873 2.35646 2.36212 2.36686 2.37078 2.38359 2.39508 2.39849 2.40776 2.40928 2.42264 2.42940 2.43545 2.44928 2.45310 2.46310 2.46889 2.47336 2.48498 2.48688 2.49278 2.49558 2.50237 2.51233 2.51536 2.51762 2.51926 2.53255 2.53743 2.54072 2.55262 2.55838 2.56412 2.56785 2.57679 2.58058 2.58892 2.60145 2.60380 2.61516 2.62338 2.63333 2.65157 2.65711 2.66915 2.67974 2.68500 2.69472 2.70701 2.71232 2.71598 2.71869 2.72675 2.72894 2.73148 2.73700 2.74770 2.75517 2.76613 2.77007 2.77296 2.77522 2.79254 2.79442 2.79866 2.80515 2.82130 2.82442 2.83016 2.83403 2.84161 2.84500 2.85726 2.86315 2.86696 2.87265 2.87350 2.88335 2.89588 2.90259 2.92905 2.93444 2.93819 2.94640 2.96022 2.96770 2.97042 2.98553 2.98648 2.98934 3.00539 3.01688 3.01974 3.02642 3.02956 3.03388 3.03628 3.03951 3.04214 3.05065 3.05366 3.05451 3.05954 3.06561 3.07099 3.08379 3.08932 3.10588 3.11256 3.11719 3.11933 3.12502 3.13263 3.13743 3.14847 3.15004 3.16065 3.18206 3.19881 3.22467 3.25409 3.25750 3.26734 3.28284 3.28676 3.29783 3.33982 3.34460 3.37921 3.42027 3.44313 3.57166 3.63180 3.63935 3.66226 3.75529 3.80261 3.81136 3.86466 3.97621 4.17308 4.18572 4.27975 4.33213 4.35128 4.38090 4.44992 4.45375 4.47050 4.48629 4.49663 4.51617 4.52991 4.55610 4.59024 4.61327 30.74088 102.14730</array>
                  <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">-7.0913 -4.9107 4.5499</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.7521</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-222.6393 -228.1758 -236.3014</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8172 -2.7463 5.9028</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.3996 0.8630 -7.2626 0.8172 -2.7463 5.9028</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-155.8848 -58.6616 43.6082 -77.0911 12.8713 -4.6868 -44.5919 -43.7383 38.0189 -48.2780</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11498.9058 -5804.4710 -4693.9807 55.2935 155.1046 -66.5602 91.4965 -7.1955 34.8706 -3043.3140 -2720.2140 -1707.0614 -141.4340 -107.2349 39.6359</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">C33H36NO4Rh</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="Rh"
                                 id="a1"
                                 x3="-0.981215"
                                 y3="-0.859531"
                                 z3="0.038599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.153485"
                                 y3="1.943542"
                                 z3="1.747733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.685816"
                                 y3="0.744324"
                                 z3="1.384359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.145137"
                                 y3="1.782932"
                                 z3="1.747029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.642024"
                                 y3="0.649968"
                                 z3="-1.375718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.698965"
                                 y3="0.913304"
                                 z3="-1.632582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.584659"
                                 y3="0.301988"
                                 z3="-0.716683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.243563"
                                 y3="1.706128"
                                 z3="-2.664366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.976263"
                                 y3="0.530368"
                                 z3="-0.789574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.005907"
                                 y3="-0.508697"
                                 z3="0.336629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.620387"
                                 y3="1.886586"
                                 z3="-2.761207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.577515"
                                 y3="2.181932"
                                 z3="-3.379223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.83158"
                                 y3="-0.01986"
                                 z3="0.21511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.515362"
                                 y3="1.323656"
                                 z3="-1.838422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.834832"
                                 y3="-0.980197"
                                 z3="1.317215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.58556"
                                 y3="1.120626"
                                 z3="1.423802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.017289"
                                 y3="2.49922"
                                 z3="-3.575865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.265185"
                                 y3="-0.763988"
                                 z3="1.289237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.236752"
                                 y3="0.20065"
                                 z3="0.148824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.941492"
                                 y3="1.519666"
                                 z3="-1.888487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.438617"
                                 y3="-1.568581"
                                 z3="2.149569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.121604"
                                 y3="-1.278687"
                                 z3="2.275869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.054644"
                                 y3="-0.338369"
                                 z3="1.153618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.762223"
                                 y3="0.982515"
                                 z3="-0.946912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.356114"
                                 y3="2.119104"
                                 z3="-2.703784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.497426"
                                 y3="-1.068906"
                                 z3="2.20208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.697385"
                                 y3="-1.85193"
                                 z3="3.104541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.134615"
                                 y3="-0.1753"
                                 z3="1.109202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.842361"
                                 y3="1.142783"
                                 z3="-0.996645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.148138"
                                 y3="-1.480421"
                                 z3="2.97776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.635397"
                                 y3="1.35447"
                                 z3="-1.968547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-1.543294"
                                 y3="2.205342"
                                 z3="-2.840383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="-2.8431"
                                 y3="1.015336"
                                 z3="-1.459719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-3.966189"
                                 y3="1.630388"
                                 z3="-2.050529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.065473"
                                 y3="1.357022"
                                 z3="-3.112829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.842351"
                                 y3="1.270408"
                                 z3="-1.496639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.914226"
                                 y3="2.727281"
                                 z3="-1.97874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-2.015379"
                                 y3="-2.474813"
                                 z3="1.044896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-0.859174"
                                 y3="-2.997789"
                                 z3="0.408894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-2.928172"
                                 y3="-1.978247"
                                 z3="0.015397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-0.964757"
                                 y3="-2.68064"
                                 z3="-0.998485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-2.299867"
                                 y3="-2.138703"
                                 z3="-1.229861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="-2.341412"
                                 y3="-2.524194"
                                 z3="2.502824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.883983"
                                 y3="-1.620985"
                                 z3="2.815293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.983418"
                                 y3="-3.392634"
                                 z3="2.723695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.434085"
                                 y3="-2.608541"
                                 z3="3.116008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="0.22761"
                                 y3="-3.797504"
                                 z3="1.046357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.347042"
                                 y3="-3.554059"
                                 z3="2.110401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.027722"
                                 y3="-4.867685"
                                 z3="0.976773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.193235"
                                 y3="-3.650133"
                                 z3="0.54627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="-0.003799"
                                 y3="-3.084151"
                                 z3="-2.070596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.028323"
                                 y3="-3.100042"
                                 z3="-1.694621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.243883"
                                 y3="-4.090526"
                                 z3="-2.451072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.044002"
                                 y3="-2.385198"
                                 z3="-2.917446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a55"
                                 x3="-2.836882"
                                 y3="-1.816326"
                                 z3="-2.584774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.130049"
                                 y3="-1.199283"
                                 z3="-3.157998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.989033"
                                 y3="-2.750076"
                                 z3="-3.149756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.794639"
                                 y3="-1.285949"
                                 z3="-2.530502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a59"
                                 x3="-4.273561"
                                 y3="-1.396437"
                                 z3="0.303456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-4.752395"
                                 y3="-1.018672"
                                 z3="-0.608428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-4.936751"
                                 y3="-2.153234"
                                 z3="0.751979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a62"
                                 x3="-4.192745"
                                 y3="-0.561104"
                                 z3="1.014848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a63"
                                 x3="-1.960284"
                                 y3="2.991122"
                                 z3="2.176334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a64"
                                 x3="-1.101268"
                                 y3="4.018844"
                                 z3="2.916785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-0.287235"
                                 y3="4.399517"
                                 z3="2.283949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-1.729066"
                                 y3="4.872894"
                                 z3="3.212292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-0.656527"
                                 y3="3.591766"
                                 z3="3.828432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a68"
                                 x3="-2.511817"
                                 y3="3.593695"
                                 z3="0.868616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a69"
                                 x3="-3.157759"
                                 y3="2.871144"
                                 z3="0.351136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a70"
                                 x3="-3.102631"
                                 y3="4.49301"
                                 z3="1.099829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a71"
                                 x3="-1.699128"
                                 y3="3.882954"
                                 z3="0.184205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a72"
                                 x3="-3.118296"
                                 y3="2.51655"
                                 z3="3.062544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a73"
                                 x3="-2.74753"
                                 y3="2.054371"
                                 z3="3.990621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a74"
                                 x3="-3.748313"
                                 y3="3.375683"
                                 z3="3.337612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a75"
                                 x3="-3.74696"
                                 y3="1.783254"
                                 z3="2.538325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a63" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a43" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a39 a47" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a40 a59" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a51" order="S"/>
                           <bond atomRefs2="a42 a55" order="S"/>
                           <bond atomRefs2="a43 a46" order="S"/>
                           <bond atomRefs2="a43 a44" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a47 a50" order="S"/>
                           <bond atomRefs2="a47 a49" order="S"/>
                           <bond atomRefs2="a47 a48" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a55 a56" order="S"/>
                           <bond atomRefs2="a55 a58" order="S"/>
                           <bond atomRefs2="a55 a57" order="S"/>
                           <bond atomRefs2="a59 a62" order="S"/>
                           <bond atomRefs2="a59 a61" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a63 a64" order="S"/>
                           <bond atomRefs2="a63 a72" order="S"/>
                           <bond atomRefs2="a63 a68" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                           <bond atomRefs2="a64 a67" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a68 a70" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a68 a71" order="S"/>
                           <bond atomRefs2="a72 a74" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                           <bond atomRefs2="a72 a75" order="S"/>
                        </bondArray>
                        <formula concise="C33H36NO4Rh"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">577.2628999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C18H11NO2.C10H15.C5H10O2.Rh/c1-21-18(20)19-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12;1-6-7(2)9(4)10(5)8(6)3;1-5(2,3)4(6)7;/h2-8,10H,1H3;1-5H3;6H,1-3H3;/q-1;;-1;+2/rC33H36NO4Rh/c1-28(2,3)26(35)38-39(29(4)30(39,5)32(39,7)33(39,8)31(29,39)6)22-17-20-12-10-11-18-13-14-19-15-16-21(34(39)27(36)37-9)25(22)24(19)23(18)20/h10-17,35H,1-9H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,26,23,22,24,20,15,11,10,8,19,18,14,7,6,13,9,31,5,32,33;43,47,59,51,55,38,39,40,41,42;64,68,72,4,63,2,3;1/E:;(1,2,3,4,5)(6,7,8,9,10);(1,2,3);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19-1,20.1;6.3,7.3,8.3,9.3,10.3;4.3,7-1;/rA:75nRhOOC3NC3C3C3C3C3C3HC3C3C3HHC3C3C3HC3C3C3HC3HHHHC3O1OCHHHCCCCCCHHHCHHHCHHHCHHHCHHHCCHHHCHHHCHHH/rB:;s1;s2s3;s1;s5;s6;s6;s7;s1s7;s8;s8;s9;s9s11;s10;s2;s11;s13s15;s13;s14;s15;s18;s19;s19s20;s20;s22s23;s22;s23;s24;s26;s5;s31;s31;s33;s34;s34;s34;s1;s1s38;s1s38;s1s39;s1s40s41;s38;s43;s43;s43;s39;s47;s47;s47;s41;s51;s51;s51;s42;s55;s55;s55;s40;s59;s59;s59;s4;s63;s64;s64;s64;s63;s68;s68;s68;s63;s72;s72;s72;/rC:-.9812,-.8595,.0386;.1535,1.9435,1.7477;-1.6858,.7443,1.3844;-1.1451,1.7829,1.747;-.642,.65,-1.3757;.699,.9133,-1.6326;1.5847,.302,-.7167;1.2436,1.7061,-2.6644;2.9763,.5304,-.7896;1.0059,-.5087,.3366;2.6204,1.8866,-2.7612;.5775,2.1819,-3.3792;3.8316,-.0199,.2151;3.5154,1.3237,-1.8384;1.8348,-.9802,1.3172;.5856,1.1206,1.4238;3.0173,2.4992,-3.5759;3.2652,-.764,1.2892;5.2368,.2006,.1488;4.9415,1.5197,-1.8885;1.4386,-1.5686,2.1496;4.1216,-1.2787,2.2759;6.0546,-.3384,1.1536;5.7622,.9825,-.9469;5.3561,2.1191,-2.7038;5.4974,-1.0689,2.2021;3.6974,-1.8519,3.1045;7.1346,-.1753,1.1092;6.8424,1.1428,-.9966;6.1481,-1.4804,2.9778;-1.6354,1.3545,-1.9685;-1.5433,2.2053,-2.8404;-2.8431,1.0153,-1.4597;-3.9662,1.6304,-2.0505;-4.0655,1.357,-3.1128;-4.8424,1.2704,-1.4966;-3.9142,2.7273,-1.9787;-2.0154,-2.4748,1.0449;-.8592,-2.9978,.4089;-2.9282,-1.9782,.0154;-.9648,-2.6806,-.9985;-2.2999,-2.1387,-1.2299;-2.3414,-2.5242,2.5028;-2.884,-1.621,2.8153;-2.9834,-3.3926,2.7237;-1.4341,-2.6085,3.116;.2276,-3.7975,1.0464;.347,-3.5541,2.1104;-.0277,-4.8677,.9768;1.1932,-3.6501,.5463;-.0038,-3.0842,-2.0706;1.0283,-3.1,-1.6946;-.2439,-4.0905,-2.4511;-.044,-2.3852,-2.9174;-2.8369,-1.8163,-2.5848;-2.13,-1.1993,-3.158;-2.989,-2.7501,-3.1498;-3.7946,-1.2859,-2.5305;-4.2736,-1.3964,.3035;-4.7524,-1.0187,-.6084;-4.9368,-2.1532,.752;-4.1927,-.5611,1.0148;-1.9603,2.9911,2.1763;-1.1013,4.0188,2.9168;-.2872,4.3995,2.2839;-1.7291,4.8729,3.2123;-.6565,3.5918,3.8284;-2.5118,3.5937,.8686;-3.1578,2.8711,.3511;-3.1026,4.493,1.0998;-1.6991,3.883,.1842;-3.1183,2.5166,3.0625;-2.7475,2.0544,3.9906;-3.7483,3.3757,3.3376;-3.747,1.7833,2.5383;/R:/0/N:64,68,72,43,47,59,51,55,34,26,23,22,24,20,11,8,15,19,14,18,6,10,13,9,7,4,31,63,38,39,40,41,42,5,2,32,33,3,1/E:(1,2,3)(4,5,6,7,8)(29,30,31,32,33)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,36.1,39.8</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1325174 0.0803866 0.0745739</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= 806 806 806 806 806 MxSgAt= 75 MxSgA2= 75.</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= 802 802 805 805 806 MxSgAt= 75 MxSgA2= 75.</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">-2.78995059e+00 -1.93202904e+00 1.79005054e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="75">45 8 8 6 7 6 6 6 6 6 6 1 6 6 6 1 1 6 6 6 1 6 6 6 1 6 1 1 1 1 6 8 8 6 1 1 1 6 6 6 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001997665 0.002751076 -0.000284469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000127981 0.000001409 -0.000000709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000281490 0.000547326 -0.000609552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000084587 -0.000332375 0.000156929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000100460 0.000041416 0.000438179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000134019 -0.000057899 -0.000029267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008337 0.000040730 0.000004202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011545 0.000011104 0.000022130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000030312 -0.000002652 -0.000041986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000222944 -0.000310831 0.000113433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004060 -0.000007494 -0.000003709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008879 -0.000005653 -0.000000109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009866 -0.000013464 0.000008930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004464 0.000005712 0.000023020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000108268 -0.000004839 0.000017590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000046288 0.000029997 0.000012846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000722 -0.000006633 0.000008507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015414 0.000042670 0.000004759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001203 -0.000007939 0.000006653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009363 -0.000010805 0.000002769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009145 -0.000029329 0.000001769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004119 -0.000003631 -0.000002221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001583 -0.000004148 0.000006563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004712 -0.000006532 0.000009452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002027 -0.000007728 0.000010428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002662 -0.000004295 0.000009665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002335 0.000001537 0.000004052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001238 -0.000005101 0.000009246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000034 -0.000007862 0.000009508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001332 -0.000002069 0.000006094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000030263 -0.000140875 -0.000143890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003501 0.000060250 0.000045589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000107379 0.000043829 0.000057029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000071949 -0.000017988 -0.000023973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010670 0.000006809 0.000006141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008477 0.000001978 -0.000003889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006823 0.000007719 0.000004762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000187880 -0.000572498 -0.000831775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000346430 -0.000986251 -0.000433444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001066026 -0.000112840 0.000199768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000494160 -0.000510477 0.000624673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000757455 -0.000236692 0.000647022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025264 -0.000031562 0.000131628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002314 0.000004033 0.000033057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008517 -0.000007541 0.000010636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000886 -0.000000942 0.000023198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000134128 0.000027970 0.000060598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000025420 0.000003438 0.000008530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000018501 -0.000010810 0.000005420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023602 0.000007619 0.000013071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000116013 -0.000040145 -0.000091455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020101 0.000004397 -0.000020437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000018822 -0.000014548 -0.000011322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000029190 0.000002989 -0.000024131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013893 -0.000063856 -0.000154234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006274 -0.000011202 -0.000025921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000897 -0.000019569 -0.000013307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004417 -0.000013292 -0.000027190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000100727 -0.000102851 0.000035376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000018196 -0.000011281 -0.000007446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007000 -0.000006053 -0.000012661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027932 -0.000006514 -0.000005102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001001 0.000032044 0.000016682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009584 0.000005924 0.000001733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008431 0.000001972 0.000004118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010808 0.000011217 -0.000000041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010205 0.000005013 0.000003070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008363 0.000011192 -0.000018763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013014 -0.000002900 -0.000001075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002546 0.000010745 0.000006263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003259 -0.000000095 0.000003375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007827 0.000013027 0.000003424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007797 0.000005075 -0.000002261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003720 0.000008082 -0.000005552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012487 0.000003759 -0.000001996</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.002751076</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000287731</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">-1743.98610156832</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.98610309209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001523763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.98610317662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.98610318739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.98610319074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.98610319250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.98610319273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.98610319270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</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">-1743.98610319</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.656210263388e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.433254238989e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.779819656349e+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=     2063289 IEndB=     2063289 NGot=  5368709120 MDV=  5367337334</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  5367337334 LenY=  5366662472</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">PT133777S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-27T03:19:58.000</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="75">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="75">Rh O O C N C C C C C C H C C C H H C C C H C C C H C H H H H C O O C H H H C C C C C C H H H C H H H C H H H C H H H C H H H C C H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="75">-0.007041 -0.171344 -0.293516 0.356058 -0.390756 0.183192 -0.023026 -0.126547 0.053855 -0.103194 -0.062964 0.013530 0.025091 -0.005766 -0.196991 0.254703 0.024243 0.046864 0.004869 -0.036396 0.012443 -0.102540 -0.091370 -0.054998 0.026784 -0.017430 0.023327 0.025367 0.025080 0.038739 0.335376 -0.347948 -0.351454 0.131332 0.050870 0.055046 0.048180 -0.196024 -0.068424 -0.156714 -0.205022 -0.071977 0.080634 0.058609 0.060137 0.059477 0.084232 0.051106 0.061127 0.058983 0.076715 0.068110 0.054186 0.062542 0.081306 0.069154 0.056228 0.042084 0.086949 0.040627 0.051271 0.068727 -0.407062 0.034525 0.048905 0.042547 0.043874 -0.004597 0.052779 0.052339 0.058231 0.002016 0.047444 0.046565 0.056722</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="145">-19.31332 -19.27865 -19.27484 -19.21164 -14.43396 -10.44376 -10.42197 -10.33622 -10.33183 -10.32639 -10.32618 -10.32509 -10.32307 -10.32183 -10.31780 -10.30731 -10.30666 -10.30427 -10.30244 -10.30019 -10.29897 -10.29777 -10.29733 -10.29631 -10.29585 -10.29579 -10.29570 -10.29510 -10.29407 -10.29336 -10.29267 -10.29099 -10.29067 -10.29027 -10.28949 -10.28840 -10.28587 -10.28569 -3.35731 -2.12342 -2.09881 -2.09496 -1.22048 -1.18380 -1.12274 -1.08187 -1.00435 -0.99849 -0.97610 -0.93295 -0.92059 -0.91265 -0.88046 -0.87931 -0.87594 -0.85027 -0.83055 -0.81440 -0.80961 -0.80881 -0.80612 -0.80537 -0.77682 -0.77658 -0.77486 -0.75460 -0.72081 -0.71788 -0.71098 -0.70646 -0.70122 -0.68786 -0.66077 -0.64917 -0.62670 -0.61705 -0.61149 -0.60973 -0.60668 -0.58834 -0.58788 -0.58286 -0.57788 -0.57168 -0.56550 -0.55967 -0.55457 -0.54849 -0.53935 -0.52830 -0.52483 -0.51735 -0.51694 -0.51482 -0.51304 -0.51230 -0.51109 -0.50951 -0.50688 -0.50408 -0.49904 -0.49325 -0.48742 -0.48316 -0.48264 -0.48086 -0.47754 -0.47553 -0.47356 -0.46940 -0.46688 -0.46449 -0.46303 -0.45480 -0.45450 -0.45140 -0.44587 -0.44525 -0.44119 -0.43985 -0.43262 -0.43126 -0.42762 -0.42553 -0.42407 -0.41963 -0.41629 -0.41333 -0.41071 -0.39857 -0.39535 -0.38970 -0.37678 -0.37272 -0.36749 -0.35502 -0.35306 -0.34108 -0.33350 -0.32242 -0.31505 -0.30357 -0.29451 -0.27824 -0.23988</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="623">0.00453 0.02538 0.03719 0.05380 0.06630 0.07255 0.08553 0.11166 0.12187 0.12575 0.12711 0.12865 0.13319 0.13707 0.15761 0.16199 0.16425 0.16924 0.17380 0.17702 0.18264 0.18671 0.19112 0.19338 0.19532 0.19652 0.20304 0.20799 0.20946 0.21201 0.21409 0.21671 0.22213 0.22598 0.22909 0.23352 0.23534 0.24189 0.24283 0.24829 0.24987 0.25051 0.25346 0.25681 0.25816 0.26030 0.26541 0.26756 0.27299 0.27596 0.28069 0.28459 0.29495 0.30311 0.30402 0.31039 0.31556 0.31649 0.32402 0.32639 0.32816 0.33347 0.33441 0.33782 0.34057 0.34464 0.34804 0.34933 0.35613 0.35892 0.36258 0.36582 0.37008 0.38121 0.38377 0.39285 0.39504 0.40094 0.40654 0.41284 0.41868 0.42176 0.42408 0.43344 0.43717 0.44074 0.44392 0.44969 0.45317 0.45714 0.45886 0.47207 0.47602 0.47913 0.48181 0.48909 0.49617 0.49756 0.50302 0.50745 0.50914 0.51280 0.51741 0.52038 0.52558 0.52908 0.54047 0.54256 0.54776 0.55048 0.55244 0.55446 0.56149 0.56511 0.56984 0.57019 0.57623 0.57994 0.58114 0.59287 0.59771 0.60006 0.60655 0.61629 0.61759 0.62282 0.62519 0.62845 0.63713 0.63774 0.64158 0.64584 0.65531 0.65700 0.66104 0.66362 0.66607 0.67043 0.67386 0.67814 0.68225 0.68645 0.69110 0.69326 0.70130 0.70311 0.70669 0.71226 0.71837 0.71998 0.72175 0.72848 0.73135 0.73531 0.73682 0.73835 0.74046 0.74349 0.74523 0.74624 0.74981 0.75237 0.75408 0.75488 0.75796 0.76044 0.76077 0.76484 0.76733 0.77128 0.77391 0.77494 0.77850 0.78053 0.78237 0.78392 0.78882 0.79163 0.79268 0.79626 0.79815 0.80246 0.80391 0.80579 0.80731 0.81073 0.81180 0.81476 0.81648 0.81896 0.82105 0.82387 0.83089 0.83183 0.83641 0.83689 0.84499 0.84766 0.85186 0.85377 0.85699 0.86320 0.86831 0.86890 0.87459 0.87679 0.88050 0.88439 0.88531 0.89263 0.89488 0.89964 0.90488 0.91113 0.91460 0.92191 0.92301 0.93589 0.93881 0.93980 0.94973 0.95850 0.96012 0.96360 0.97144 0.97964 0.98702 0.99351 0.99688 1.00502 1.02734 1.03431 1.03750 1.04123 1.05254 1.06089 1.06382 1.07390 1.08358 1.08836 1.09780 1.10609 1.11242 1.13136 1.13772 1.14993 1.15786 1.16641 1.17485 1.18474 1.19019 1.19566 1.19959 1.20594 1.21614 1.22326 1.22814 1.23174 1.24294 1.24943 1.25274 1.26266 1.26717 1.27685 1.28372 1.28621 1.28932 1.29527 1.30360 1.30515 1.31260 1.31962 1.32599 1.32869 1.33065 1.33540 1.33871 1.34384 1.34828 1.35610 1.36155 1.37191 1.37697 1.38207 1.38453 1.39296 1.40028 1.40746 1.41131 1.41729 1.43122 1.44243 1.44491 1.44953 1.45464 1.46413 1.47058 1.47929 1.48274 1.49803 1.50533 1.51116 1.52367 1.52584 1.53971 1.54833 1.55130 1.56200 1.56981 1.58076 1.58210 1.58421 1.59154 1.59709 1.59995 1.61164 1.61862 1.62378 1.62607 1.63131 1.63310 1.63463 1.63937 1.64165 1.64620 1.65045 1.65352 1.65920 1.66532 1.67223 1.67544 1.68468 1.69197 1.70088 1.70549 1.71243 1.71744 1.72470 1.73555 1.74250 1.74731 1.75714 1.76042 1.76645 1.77062 1.77437 1.77906 1.78293 1.79283 1.79673 1.80049 1.81397 1.81466 1.81857 1.82352 1.82886 1.83216 1.83875 1.84102 1.84609 1.84910 1.85198 1.85440 1.85789 1.85984 1.86365 1.86693 1.86738 1.86949 1.87189 1.87631 1.87950 1.88621 1.88810 1.88893 1.89275 1.90018 1.90240 1.90721 1.90976 1.91362 1.91499 1.91794 1.92093 1.92492 1.93222 1.93461 1.94099 1.94253 1.94822 1.95139 1.95513 1.95804 1.96644 1.96948 1.97437 1.97883 1.98090 1.98933 1.99347 1.99534 2.00189 2.00736 2.01259 2.01396 2.01777 2.02342 2.02803 2.03327 2.03748 2.04231 2.04934 2.05207 2.05589 2.05919 2.06643 2.06917 2.07538 2.08263 2.08885 2.09504 2.10238 2.10830 2.11457 2.11684 2.12053 2.12312 2.12952 2.13378 2.14308 2.14761 2.15023 2.15665 2.15995 2.16032 2.16760 2.17574 2.17939 2.19342 2.19379 2.19778 2.20592 2.20887 2.21189 2.22488 2.23323 2.23890 2.24149 2.24771 2.25230 2.27074 2.27852 2.28483 2.29305 2.29793 2.30464 2.30587 2.30815 2.31478 2.32363 2.32555 2.32732 2.33576 2.33733 2.33979 2.34890 2.35682 2.36316 2.36734 2.37157 2.38398 2.39548 2.39887 2.40773 2.40937 2.42267 2.43018 2.43585 2.44934 2.45370 2.46328 2.46897 2.47341 2.48484 2.48696 2.49276 2.49561 2.50228 2.51208 2.51562 2.51753 2.51938 2.53284 2.53759 2.54077 2.55266 2.55856 2.56435 2.56824 2.57676 2.58038 2.58890 2.60145 2.60383 2.61524 2.62358 2.63371 2.65171 2.65772 2.67053 2.68088 2.68508 2.69482 2.70691 2.71299 2.71606 2.71891 2.72679 2.72916 2.73171 2.73817 2.74804 2.75573 2.76631 2.77030 2.77355 2.77564 2.79308 2.79451 2.79878 2.80578 2.82164 2.82447 2.83069 2.83418 2.84158 2.84515 2.85735 2.86342 2.86761 2.87327 2.87378 2.88349 2.89633 2.90268 2.92950 2.93526 2.93827 2.94659 2.96017 2.96776 2.97038 2.98535 2.98646 2.98928 3.00552 3.01696 3.01993 3.02658 3.02962 3.03396 3.03691 3.03958 3.04230 3.05081 3.05378 3.05474 3.05969 3.06600 3.07104 3.08412 3.08933 3.10596 3.11293 3.11754 3.11965 3.12509 3.13228 3.13792 3.14931 3.15030 3.16149 3.18222 3.19892 3.22539 3.25431 3.25778 3.26739 3.28284 3.28688 3.29794 3.34002 3.34447 3.37950 3.42016 3.44299 3.57173 3.63189 3.63959 3.66223 3.75531 3.80237 3.81158 3.86479 3.97658 4.17371 4.18611 4.27944 4.33301 4.35237 4.38320 4.45100 4.45375 4.47034 4.48623 4.49713 4.51711 4.53148 4.55673 4.59000 4.61262 30.74726 102.14903</array>
                     <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="75">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="75">Rh O O C N C C C C C C H C C C H H C C C H C C C H C H H H H C O O C H H H C C C C C C H H H C H H H C H H H C H H H C H H H C C H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="75">-0.010671 -0.171194 -0.294120 0.356515 -0.391217 0.183001 -0.022635 -0.126458 0.053903 -0.104398 -0.063105 0.013492 0.024985 -0.005750 -0.197538 0.254541 0.024190 0.047015 0.004861 -0.036379 0.012379 -0.102510 -0.091336 -0.055054 0.026765 -0.017459 0.023310 0.025365 0.025059 0.038730 0.335208 -0.347975 -0.351605 0.131274 0.050919 0.055027 0.048159 -0.193927 -0.068810 -0.156095 -0.203561 -0.072404 0.081184 0.058583 0.060038 0.059615 0.084724 0.051009 0.061025 0.059061 0.077450 0.068199 0.054111 0.062652 0.081804 0.069320 0.056203 0.042063 0.087955 0.040451 0.051086 0.068563 -0.407154 0.034772 0.048847 0.042521 0.043847 -0.004523 0.052825 0.052262 0.058160 0.001885 0.047533 0.046598 0.056832</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.79245997e+00 -1.93383350e+00 1.79401005e+00</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">-7.0977 -4.9153 4.5599</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.7638</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-222.6671 -228.3392 -236.2343</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.7455 -2.7921 5.9343</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.4131 0.7410 -7.1541 0.7455 -2.7921 5.9343</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-155.9202 -59.0010 43.5311 -76.9381 13.0405 -4.5820 -44.6846 -43.9190 37.7694 -48.2884</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11501.5446 -5784.2433 -4699.3979 54.5482 154.9934 -66.8053 91.4610 -7.3880 34.8378 -3040.5622 -2720.4253 -1705.0219 -140.5478 -107.2897 39.3385</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="623">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="623">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="145">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/C18H11NO2.C10H15.C5H10O2.Rh/c1-21-18(20)19-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12;1-6-7(2)9(4)10(5)8(6)3;1-5(2,3)4(6)7;/h2-8,10H,1H3;1-5H3;6H,1-3H3;/q-1;;-1;+2/rC33H36NO4Rh/c1-28(2,3)26(35)38-39(29(4)30(39,5)32(39,7)33(39,8)31(29,39)6)22-17-20-12-10-11-18-13-14-19-15-16-21(34(39)27(36)37-9)25(22)24(19)23(18)20/h10-17,35H,1-9H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,26,23,22,24,20,15,11,10,8,19,18,14,7,6,13,9,31,5,32,33;43,47,59,51,55,38,39,40,41,42;64,68,72,4,63,2,3;1/E:;(1,2,3,4,5)(6,7,8,9,10);(1,2,3);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19-1,20.1;6.3,7.3,8.3,9.3,10.3;4.3,7-1;/rA:75nRhOOC3NC3C3C3C3C3C3HC3C3C3HHC3C3C3HC3C3C3HC3HHHHC3O1OCHHHCCCCCCHHHCHHHCHHHCHHHCHHHCCHHHCHHHCHHH/rB:;s1;s2s3;s1;s5;s6;s6;s7;s1s7;s8;s8;s9;s9s11;s10;s2;s11;s13s15;s13;s14;s15;s18;s19;s19s20;s20;s22s23;s22;s23;s24;s26;s5;s31;s31;s33;s34;s34;s34;s1;s1s38;s1s38;s1s39;s1s40s41;s38;s43;s43;s43;s39;s47;s47;s47;s41;s51;s51;s51;s42;s55;s55;s55;s40;s59;s59;s59;s4;s63;s64;s64;s64;s63;s68;s68;s68;s63;s72;s72;s72;/rC:-.9812,-.8595,.0386;.1535,1.9435,1.7477;-1.6858,.7443,1.3844;-1.1451,1.7829,1.747;-.642,.65,-1.3757;.699,.9133,-1.6326;1.5847,.302,-.7167;1.2436,1.7061,-2.6644;2.9763,.5304,-.7896;1.0059,-.5087,.3366;2.6204,1.8866,-2.7612;.5775,2.1819,-3.3792;3.8316,-.0199,.2151;3.5154,1.3237,-1.8384;1.8348,-.9802,1.3172;.5856,1.1206,1.4238;3.0173,2.4992,-3.5759;3.2652,-.764,1.2892;5.2368,.2006,.1488;4.9415,1.5197,-1.8885;1.4386,-1.5686,2.1496;4.1216,-1.2787,2.2759;6.0546,-.3384,1.1536;5.7622,.9825,-.9469;5.3561,2.1191,-2.7038;5.4974,-1.0689,2.2021;3.6974,-1.8519,3.1045;7.1346,-.1753,1.1092;6.8424,1.1428,-.9966;6.1481,-1.4804,2.9778;-1.6354,1.3545,-1.9685;-1.5433,2.2053,-2.8404;-2.8431,1.0153,-1.4597;-3.9662,1.6304,-2.0505;-4.0655,1.357,-3.1128;-4.8424,1.2704,-1.4966;-3.9142,2.7273,-1.9787;-2.0154,-2.4748,1.0449;-.8592,-2.9978,.4089;-2.9282,-1.9782,.0154;-.9648,-2.6806,-.9985;-2.2999,-2.1387,-1.2299;-2.3414,-2.5242,2.5028;-2.884,-1.621,2.8153;-2.9834,-3.3926,2.7237;-1.4341,-2.6085,3.116;.2276,-3.7975,1.0464;.347,-3.5541,2.1104;-.0277,-4.8677,.9768;1.1932,-3.6501,.5463;-.0038,-3.0842,-2.0706;1.0283,-3.1,-1.6946;-.2439,-4.0905,-2.4511;-.044,-2.3852,-2.9174;-2.8369,-1.8163,-2.5848;-2.13,-1.1993,-3.158;-2.989,-2.7501,-3.1498;-3.7946,-1.2859,-2.5305;-4.2736,-1.3964,.3035;-4.7524,-1.0187,-.6084;-4.9368,-2.1532,.752;-4.1927,-.5611,1.0148;-1.9603,2.9911,2.1763;-1.1013,4.0188,2.9168;-.2872,4.3995,2.2839;-1.7291,4.8729,3.2123;-.6565,3.5918,3.8284;-2.5118,3.5937,.8686;-3.1578,2.8711,.3511;-3.1026,4.493,1.0998;-1.6991,3.883,.1842;-3.1183,2.5166,3.0625;-2.7475,2.0544,3.9906;-3.7483,3.3757,3.3376;-3.747,1.7833,2.5383;/R:/0/N:64,68,72,43,47,59,51,55,34,26,23,22,24,20,11,8,15,19,14,18,6,10,13,9,7,4,31,63,38,39,40,41,42,5,2,32,33,3,1/E:(1,2,3)(4,5,6,7,8)(29,30,31,32,33)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,36.1,39.8</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <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.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">103 16 16 12 14 12 12 12 12 12 12 1 12 12 12 1 1 12 12 12 1 12 12 12 1 12 1 1 1 1 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="75">102.9048000 15.9949146 15.9949146 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 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 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">1 0 0 0 2 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 0 1 1 1 1 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="75">-229.5000000 -5.6000000 -5.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -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 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -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 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -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-4722.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="84">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 R78 R79 R80 R81 R82 R83 R84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 15 15 18 19 19 20 20 22 22 23 23 24 26 31 31 33 34 34 34 38 38 38 39 39 40 40 41 41 42 43 43 43 47 47 47 51 51 51 55 55 55 59 59 59 63 63 63 64 64 64 68 68 68 72 72 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">5 10 38 39 40 41 42 4 16 4 63 6 31 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 18 21 22 23 24 24 25 26 27 26 28 29 30 32 33 34 35 36 37 39 40 43 41 47 42 59 42 51 55 44 45 46 48 49 50 52 53 54 56 57 58 60 61 62 64 68 72 65 66 67 69 70 71 73 74 75</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="84">2.0962 2.0397 2.1659 2.1735 2.2456 2.0958 2.2325 1.3085 0.9843 1.2258 1.5194 1.3905 1.3545 1.4132 1.4106 1.4121 1.4497 1.392 1.0868 1.4296 1.4213 1.3678 2.0033 1.4034 1.0939 1.4242 1.4239 1.4404 1.4469 1.0936 1.4042 1.4032 1.445 1.3597 1.0936 1.3937 1.0933 1.3941 1.0931 1.0931 1.0929 1.2217 1.3537 1.4102 1.1014 1.0973 1.1005 1.4194 1.4627 1.4948 1.4465 1.4923 1.404 1.4938 1.4594 1.4952 1.4927 1.099 1.1023 1.0983 1.0981 1.1024 1.0974 1.0986 1.1024 1.0988 1.0995 1.1019 1.0961 1.0971 1.1017 1.1002 1.5305 1.5419 1.5335 1.0991 1.1004 1.1006 1.0987 1.1006 1.1012 1.1011 1.1003 1.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="159">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 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="159">5 5 5 5 5 5 10 10 10 10 10 38 38 39 39 40 4 2 2 3 1 1 6 5 5 7 6 6 9 6 6 11 7 7 13 1 1 1 7 7 15 8 8 14 9 9 18 9 9 11 10 10 18 2 13 13 15 13 13 23 14 14 24 18 18 26 19 19 26 19 19 20 22 22 23 5 5 32 31 33 33 33 35 35 36 1 39 39 40 1 38 38 41 1 38 38 42 1 39 39 42 1 40 40 41 38 38 38 44 44 45 39 39 39 48 48 49 41 41 41 52 52 53 42 42 42 56 56 57 40 40 40 60 60 61 4 4 4 64 64 68 63 63 63 65 65 66 63 63 63 69 69 70 63 63 63 73 73 74</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="159">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 26 26 26 31 31 31 33 34 34 34 34 34 34 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 43 43 47 47 47 47 47 47 51 51 51 51 51 51 55 55 55 55 55 55 59 59 59 59 59 59 63 63 63 63 63 63 64 64 64 64 64 64 68 68 68 68 68 68 72 72 72 72 72 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="159">10 38 39 40 41 42 38 39 40 41 42 41 42 40 42 41 16 3 63 63 6 31 31 7 8 8 9 10 10 11 12 12 13 14 14 7 15 16 15 16 16 14 17 17 18 19 19 11 20 20 18 21 21 10 15 22 22 23 24 24 24 25 25 26 27 27 26 28 28 20 29 29 23 30 30 32 33 33 34 35 36 37 36 37 37 43 40 43 43 47 41 47 47 59 42 59 59 51 42 51 51 55 41 55 55 44 45 46 45 46 46 48 49 50 49 50 50 52 53 54 53 54 54 56 57 58 57 58 58 60 61 62 61 62 62 64 68 72 68 72 72 65 66 67 66 67 67 69 70 71 70 71 71 73 74 75 74 75 75</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="159">79.4603 158.0912 144.5187 119.4771 106.8936 97.1711 121.7044 95.1415 158.7234 102.3633 139.1993 65.5201 63.5542 63.9179 64.2963 64.4565 109.4425 122.8135 115.7657 121.3802 114.6492 123.4493 121.8654 113.7515 127.8709 118.3748 120.946 117.5551 121.4244 120.3734 119.3806 120.2442 119.4122 120.1433 120.4319 112.2684 129.4818 90.8462 118.1447 91.3326 91.058 122.2117 118.9025 118.8802 119.5513 119.8746 120.5634 117.8557 118.4995 123.6403 122.2572 120.7655 116.9541 161.93 119.0663 118.6127 122.3148 118.8401 118.5516 122.6059 121.3198 118.4168 120.2628 120.6442 119.2159 120.1394 120.4542 119.3046 120.2405 121.29 118.24 120.4669 120.8826 119.5717 119.5455 128.2655 111.0689 120.6625 116.3449 111.5691 106.3406 111.7028 109.4789 108.3349 109.3764 125.5869 108.5434 127.0507 124.1648 129.8561 107.1998 126.8158 125.8914 125.7911 107.8293 123.953 128.2129 126.4673 107.6047 126.2665 125.0646 127.1919 108.1335 128.2722 123.59 110.9681 110.3949 111.5233 107.6358 108.1929 107.9844 111.9832 108.9404 111.9742 107.5525 108.4281 107.7826 111.2426 110.7247 110.9434 108.031 107.8993 107.8635 111.2936 109.3942 111.9564 107.2777 108.4194 108.3457 111.5264 110.6778 110.7473 108.1921 107.9439 107.6102 111.6877 105.2497 108.8045 110.4059 110.6135 109.9356 111.6975 109.3222 111.5294 107.9603 108.1824 108.0156 110.6561 109.4617 111.4573 108.7067 108.2955 108.1867 111.2674 109.5856 111.273 108.0492 108.3366 108.2222</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="159">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="247">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 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="247">10 10 38 38 39 39 40 40 41 41 42 42 5 5 5 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 5 10 41 42 5 10 40 42 5 10 39 41 5 10 38 40 5 10 38 39 16 16 4 2 2 2 3 3 3 1 1 31 31 1 1 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 6 9 9 9 6 6 12 12 7 7 14 14 7 7 13 13 1 1 7 7 16 16 1 7 15 8 8 17 17 9 9 19 19 9 9 18 18 9 9 11 11 10 10 21 21 13 13 15 15 13 13 24 24 13 13 23 23 14 14 25 25 18 18 27 27 19 19 28 28 5 32 31 31 31 40 40 43 43 39 39 43 43 1 1 1 39 39 39 40 40 40 38 38 47 47 1 1 1 38 38 38 41 41 41 38 38 59 59 1 1 1 38 38 38 42 42 42 39 39 51 51 1 1 1 39 39 39 42 42 42 1 1 1 40 40 40 41 41 41 4 4 4 68 68 68 72 72 72 4 4 4 64 64 64 72 72 72 4 4 4 64 64 64 68 68 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="247">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 31 31 33 33 33 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="247">5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 4 4 16 63 63 63 63 63 63 6 6 6 6 31 31 31 31 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 33 33 34 34 34 39 39 39 39 40 40 40 40 43 43 43 43 43 43 43 43 43 41 41 41 41 47 47 47 47 47 47 47 47 47 42 42 42 42 59 59 59 59 59 59 59 59 59 42 42 42 42 51 51 51 51 51 51 51 51 51 55 55 55 55 55 55 55 55 55 64 64 64 64 64 64 64 64 64 68 68 68 68 68 68 68 68 68 72 72 72 72 72 72 72 72 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="247">6 31 6 31 6 31 6 31 6 31 6 31 7 15 16 7 15 16 7 15 16 7 15 16 7 15 16 7 15 16 43 43 43 43 47 47 47 47 59 59 59 59 51 51 51 51 55 55 55 55 3 63 10 64 68 72 64 68 72 7 8 7 8 32 33 32 33 9 10 9 10 11 12 11 12 13 14 13 14 1 15 16 1 15 16 14 17 14 17 18 19 18 19 11 20 11 20 18 21 18 21 18 21 2 2 2 9 20 9 20 15 22 15 22 23 24 23 24 24 25 24 25 13 22 13 22 26 27 26 27 26 28 26 28 20 29 20 29 19 29 19 29 23 30 23 30 22 30 22 30 34 34 35 36 37 41 47 41 47 42 59 42 59 44 45 46 44 45 46 44 45 46 42 51 42 51 48 49 50 48 49 50 48 49 50 41 55 41 55 60 61 62 60 61 62 60 61 62 40 55 40 55 52 53 54 52 53 54 52 53 54 56 57 58 56 57 58 56 57 58 65 66 67 65 66 67 65 66 67 69 70 71 69 70 71 69 70 71 73 74 75 73 74 75 73 74 75</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="247">13.5188 -164.3276 -152.4121 29.7415 -70.513 111.6406 -156.091 26.0626 -86.3331 95.8205 -125.3008 56.8528 -12.508 171.3473 79.2789 161.3718 -14.7729 -106.8413 132.0679 -44.0767 -136.1452 141.8545 -34.2902 -126.3586 92.6699 -83.4747 -175.5432 76.2759 -99.8688 168.0628 -125.7457 70.5689 160.298 -156.0772 94.4304 15.3936 -160.6686 158.5429 -65.5381 143.7123 154.5769 -161.2676 42.6279 -39.9524 -159.3822 157.7684 -6.5588 -88.7201 162.4932 -154.8024 -0.1526 -177.8628 44.5827 -16.9806 102.8441 -139.37 165.2736 -74.9017 42.8842 -11.4387 169.1855 166.4456 -12.9302 -176.4734 4.1647 5.8314 -173.5305 -176.3525 0.5521 3.0875 179.992 178.716 -0.7971 -0.6346 179.8523 175.1475 -3.5664 -1.6364 179.6498 10.7039 -172.6702 -80.7567 -172.4073 4.2186 96.1321 -1.3868 179.4828 178.1221 -1.0083 -1.3873 179.7964 177.3227 -1.4935 1.5184 -179.2212 -177.1822 2.0782 172.1572 -6.0354 -3.7962 178.0112 -95.8742 85.9333 -36.347 75.9515 -165.8623 0.9364 -178.2828 -179.933 0.8478 1.8204 -179.0665 -179.3716 -0.2585 179.3796 -0.076 0.5755 -178.88 -1.1142 179.1876 178.1003 -1.5979 0.8646 -178.2141 179.1223 0.0436 -0.2124 -179.9634 178.8704 -0.8807 -0.4279 179.8876 179.0044 -0.6801 1.0573 -179.5819 -178.3766 0.9842 -0.4572 -179.8039 179.2355 -0.1112 0.365 -179.7877 -179.8862 -0.0389 -0.0364 -179.8837 179.6451 -0.2022 -176.6253 3.9571 62.6344 -178.0538 -58.7915 7.0796 -169.5603 -178.4155 4.9446 -2.8774 177.8599 -177.5776 3.1597 53.3465 172.5972 -67.3546 145.846 -94.9032 25.145 -40.4534 78.7974 -161.1544 -8.5535 -177.1758 168.1261 -0.4963 66.2397 -174.9198 -55.7991 -28.63 90.2106 -150.6688 155.3331 -85.8264 33.2943 -2.4915 178.2468 176.7301 -2.5316 90.0666 -149.4297 -30.17 175.5869 -63.9094 55.3503 -3.5197 116.984 -123.7563 6.8561 -173.8396 175.6507 -5.0451 60.8807 -178.9768 -59.2421 -34.5375 85.605 -154.6604 158.7437 -81.1138 38.6209 32.7048 151.074 -88.8134 129.0689 -112.5619 7.5507 -50.0888 68.2803 -171.607 60.7968 -179.7841 -60.4013 -55.9448 63.4743 -177.1428 -177.8563 -58.4372 60.9456 61.3092 -178.9059 -59.2645 -178.0202 -58.2353 61.4061 -55.7096 64.0753 -176.2833 63.5305 -177.038 -57.3879 -59.5059 59.9256 179.5757 178.3067 -62.2619 57.3883</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="247">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="490">3.96108 3.85471 4.09316 4.10742 4.24369 3.96057 4.21888 2.47266 1.86028 2.31647 2.87125 2.62775 2.55959 2.67040 2.66567 2.66848 2.73949 2.63041 2.05365 2.70156 2.68580 2.58488 3.78474 2.65197 2.06709 2.69127 2.69078 2.72196 2.73427 2.06662 2.65353 2.65178 2.73067 2.56940 2.06659 2.63370 2.06600 2.63439 2.06569 2.06565 2.06530 2.30871 2.55802 2.66488 2.08132 2.07357 2.07958 2.68233 2.76415 2.82466 2.73357 2.82009 2.65321 2.82293 2.75779 2.82555 2.82076 2.07680 2.08311 2.07557 2.07503 2.08328 2.07373 2.07602 2.08316 2.07638 2.07778 2.08234 2.07143 2.07312 2.08191 2.07903 2.89211 2.91362 2.89809 2.07705 2.07944 2.07976 2.07619 2.07981 2.08091 2.08077 2.07930 2.07678 1.38685 2.75875 2.52328 2.08478 1.86642 1.69605 2.12478 1.66088 2.77068 1.78642 2.42912 1.14349 1.10918 1.11556 1.12216 1.12496 1.90993 2.14345 2.02099 2.11806 2.00112 2.15453 2.12687 1.98541 2.23172 2.06602 2.11092 2.05172 2.11925 2.10093 2.08360 2.09863 2.08417 2.09692 2.10188 1.95952 2.25986 1.58612 2.06199 1.60001 1.58349 2.13299 2.07525 2.07485 2.08656 2.09223 2.10421 2.05695 2.06825 2.15791 2.13382 2.10778 2.04118 2.82159 2.07807 2.07022 2.13479 2.07415 2.06913 2.13987 2.11743 2.06676 2.09899 2.10563 2.08073 2.09682 2.10233 2.08225 2.09860 2.11689 2.06369 2.10255 2.10979 2.08692 2.08647 2.23864 1.93857 2.10592 2.03055 1.94728 1.85599 1.94955 1.91080 1.89081 1.90893 2.19181 1.89449 2.21732 2.16718 2.26653 1.87098 2.21330 2.19727 2.19557 1.88193 2.16342 2.23775 2.20740 1.87804 2.20378 2.18277 2.21971 1.88732 2.23879 2.15700 1.93679 1.92674 1.94642 1.87863 1.88832 1.88468 1.95447 1.90138 1.95433 1.87710 1.89248 1.88112 1.94155 1.93251 1.93632 1.88551 1.88319 1.88258 1.94235 1.90931 1.95400 1.87239 1.89225 1.89105 1.94649 1.93167 1.93295 1.88832 1.88395 1.87816 1.94950 1.83744 1.89839 1.92697 1.93052 1.91872 1.94945 1.90805 1.94663 1.88428 1.88809 1.88521 1.93132 1.91051 1.94522 1.89738 1.89008 1.88819 1.94197 1.91267 1.94201 1.88580 1.89089 1.88884 0.23512 -2.86793 -2.66287 0.51727 -1.23181 1.94833 -2.72517 0.45497 -1.50736 1.67278 -2.18735 0.99279 -0.21767 2.99084 1.39098 2.81777 -0.25690 -1.85676 2.30656 -0.76811 -2.36798 2.47589 -0.59878 -2.19864 1.61885 -1.45583 -3.05569 1.33213 -1.74254 2.94078 -2.19215 1.23202 2.79758 -2.72421 1.64920 0.26942 -2.80411 2.76717 -1.14272 2.50990 2.69788 -2.81465 0.74483 -0.69658 -2.78178 2.75357 -0.11334 -1.54745 2.83607 -2.70180 -0.00223 -3.10463 0.79735 -0.28729 1.80448 -2.42303 2.89288 -1.29854 0.75714 -0.19882 2.95330 2.90490 -0.22616 -3.08177 0.07098 0.10107 -3.02936 -3.07833 0.00935 0.05381 3.14149 3.11956 -0.01353 -0.01107 3.13902 3.05705 -0.06216 -0.02852 3.13545 0.18641 -3.01375 -1.41292 -3.00937 0.07366 1.67449 -0.02415 3.13257 3.10888 -0.01759 -0.02422 3.13795 3.09493 -0.02609 0.02648 -3.12798 -3.09250 0.03622 3.00498 -0.10510 -0.06638 3.10673 -1.67711 1.49601 -0.66026 1.29997 -2.92053 0.01629 -3.11171 -3.14043 0.01475 0.03169 -3.12540 -3.13063 -0.00453 3.13086 -0.00126 0.01006 -3.12206 -0.01938 3.12745 3.10855 -0.02781 0.01524 -3.11025 3.12645 0.00096 -0.00370 -3.14091 3.12186 -0.01535 -0.00746 3.13963 3.12425 -0.01184 0.01840 -3.13433 -3.11334 0.01712 -0.00800 -3.13821 3.12826 -0.00194 0.00639 -3.13786 -3.13963 -0.00069 -0.00065 -3.13959 3.13539 -0.00355 -3.08328 0.06850 1.09297 -3.10777 -1.02633 0.12348 -2.95925 -3.11387 0.08659 -0.05018 3.10414 -3.09940 0.05492 0.93221 3.01358 -1.17441 2.54644 -1.65538 0.43982 -0.70493 1.37644 -2.81155 -0.14919 -3.09209 2.93423 -0.00866 1.15585 -3.05322 -0.97420 -0.50003 1.57408 -2.63009 2.71099 -1.49808 0.58093 -0.04347 3.11119 3.08468 -0.04384 1.57193 -2.60808 -0.52658 3.06465 -1.11536 0.96615 -0.06151 2.04166 -2.16002 0.11959 -3.03432 3.06550 -0.08841 1.06254 -3.12375 -1.03398 -0.60291 1.49398 -2.69944 2.77063 -1.41567 0.67410 0.57006 2.63601 -1.55073 2.25182 -1.96542 0.13103 -0.87486 1.19108 -2.99565 1.06103 -3.13789 -1.05424 -0.97722 1.10704 -3.09249 -3.10494 -1.02068 1.06298 1.06927 -3.12314 -1.03505 -3.10730 -1.01652 1.07157 -0.97263 1.11815 -3.07695 1.10861 -3.09011 -1.00183 -1.03857 1.04589 3.13418 3.11206 -1.08667 1.00162</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000026 0.000003 0.022131 0.003133</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">-4.327490e-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">-0.0893848034</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">C33H36NO4Rh</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">0.1325174 0.0803866 0.0745739</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= 802 802 805 805 806 MxSgAt= 75 MxSgA2= 75.</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">-1743.98610319292</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1743.98610319</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">1.656210258641e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.433254237785e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.779819649050e+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=     2063289 IEndB=     2063289 NGot=  5368709120 MDV=  5367337334</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  5367337334 LenY=  5366662472</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=    75.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     76 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=1111111111111111111111111</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=    5368707598 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   228 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">228 vectors produced by pass  0 Test12= 9.03D-14 1.00D-09 XBig12= 3.18D+02 8.88D+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">225 vectors produced by pass  1 Test12= 9.03D-14 1.00D-09 XBig12= 2.72D+01 8.31D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  2 Test12= 9.03D-14 1.00D-09 XBig12= 1.06D+00 1.39D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  3 Test12= 9.03D-14 1.00D-09 XBig12= 1.58D-02 1.39D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  4 Test12= 9.03D-14 1.00D-09 XBig12= 1.94D-04 1.33D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  5 Test12= 9.03D-14 1.00D-09 XBig12= 1.63D-06 1.00D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  6 Test12= 9.03D-14 1.00D-09 XBig12= 1.09D-08 6.62D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">89 vectors produced by pass  7 Test12= 9.03D-14 1.00D-09 XBig12= 5.85D-11 4.57D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">10 vectors produced by pass  8 Test12= 9.03D-14 1.00D-09 XBig12= 3.21D-13 2.80D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">7 vectors produced by pass  9 Test12= 9.03D-14 1.00D-09 XBig12= 2.86D-15 2.29D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 10 Test12= 9.03D-14 1.00D-09 XBig12= 1.56D-15 1.77D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 11 Test12= 9.03D-14 1.00D-09 XBig12= 1.68D-15 1.67D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 12 Test12= 9.03D-14 1.00D-09 XBig12= 1.17D-15 1.43D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 13 Test12= 9.03D-14 1.00D-09 XBig12= 1.51D-15 1.86D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 14 Test12= 9.03D-14 1.00D-09 XBig12= 9.71D-16 1.15D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.43D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1674 with   228 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      619.47 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">789.591 10.655 500.813 76.884 -113.693 567.998</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">576.453 4.302 422.142 46.344 -86.762 474.397</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">PT162040.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-27T05:36:18.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="145">-19.31332 -19.27865 -19.27484 -19.21164 -14.43396 -10.44376 -10.42197 -10.33622 -10.33183 -10.32639 -10.32618 -10.32509 -10.32307 -10.32183 -10.31780 -10.30731 -10.30666 -10.30427 -10.30244 -10.30019 -10.29897 -10.29777 -10.29733 -10.29631 -10.29585 -10.29579 -10.29570 -10.29510 -10.29407 -10.29336 -10.29267 -10.29099 -10.29067 -10.29027 -10.28949 -10.28840 -10.28587 -10.28569 -3.35731 -2.12342 -2.09881 -2.09496 -1.22048 -1.18380 -1.12274 -1.08187 -1.00435 -0.99849 -0.97610 -0.93295 -0.92059 -0.91265 -0.88046 -0.87931 -0.87594 -0.85027 -0.83055 -0.81440 -0.80961 -0.80881 -0.80612 -0.80537 -0.77682 -0.77658 -0.77486 -0.75460 -0.72081 -0.71788 -0.71099 -0.70646 -0.70122 -0.68786 -0.66077 -0.64917 -0.62670 -0.61705 -0.61149 -0.60973 -0.60668 -0.58834 -0.58788 -0.58286 -0.57788 -0.57168 -0.56550 -0.55967 -0.55457 -0.54849 -0.53935 -0.52830 -0.52483 -0.51735 -0.51694 -0.51482 -0.51304 -0.51230 -0.51109 -0.50951 -0.50688 -0.50408 -0.49904 -0.49325 -0.48742 -0.48316 -0.48264 -0.48086 -0.47754 -0.47553 -0.47356 -0.46940 -0.46688 -0.46449 -0.46303 -0.45480 -0.45450 -0.45140 -0.44587 -0.44525 -0.44119 -0.43985 -0.43262 -0.43126 -0.42762 -0.42553 -0.42407 -0.41963 -0.41629 -0.41333 -0.41071 -0.39857 -0.39535 -0.38970 -0.37678 -0.37272 -0.36749 -0.35502 -0.35306 -0.34108 -0.33349 -0.32242 -0.31505 -0.30357 -0.29451 -0.27824 -0.23988</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="623">0.00453 0.02538 0.03719 0.05380 0.06630 0.07255 0.08553 0.11166 0.12187 0.12575 0.12711 0.12865 0.13319 0.13707 0.15761 0.16199 0.16425 0.16924 0.17380 0.17702 0.18264 0.18671 0.19112 0.19338 0.19532 0.19652 0.20304 0.20799 0.20946 0.21201 0.21409 0.21671 0.22213 0.22598 0.22909 0.23352 0.23534 0.24189 0.24283 0.24829 0.24987 0.25051 0.25346 0.25681 0.25816 0.26030 0.26541 0.26756 0.27299 0.27596 0.28069 0.28459 0.29495 0.30311 0.30402 0.31039 0.31556 0.31649 0.32402 0.32639 0.32816 0.33347 0.33441 0.33782 0.34057 0.34464 0.34804 0.34933 0.35613 0.35892 0.36258 0.36582 0.37008 0.38121 0.38377 0.39285 0.39504 0.40094 0.40654 0.41284 0.41868 0.42176 0.42408 0.43344 0.43717 0.44074 0.44392 0.44969 0.45317 0.45714 0.45886 0.47207 0.47602 0.47913 0.48181 0.48909 0.49617 0.49756 0.50302 0.50745 0.50914 0.51280 0.51741 0.52038 0.52558 0.52908 0.54047 0.54256 0.54776 0.55048 0.55244 0.55446 0.56149 0.56511 0.56984 0.57019 0.57623 0.57994 0.58114 0.59287 0.59771 0.60006 0.60655 0.61629 0.61759 0.62282 0.62519 0.62845 0.63713 0.63774 0.64158 0.64584 0.65531 0.65700 0.66104 0.66362 0.66607 0.67043 0.67386 0.67814 0.68225 0.68645 0.69110 0.69326 0.70130 0.70311 0.70669 0.71226 0.71837 0.71998 0.72175 0.72848 0.73135 0.73531 0.73682 0.73835 0.74046 0.74349 0.74523 0.74624 0.74981 0.75237 0.75408 0.75488 0.75796 0.76044 0.76077 0.76484 0.76733 0.77128 0.77391 0.77494 0.77850 0.78053 0.78237 0.78392 0.78882 0.79163 0.79268 0.79626 0.79815 0.80246 0.80391 0.80579 0.80731 0.81073 0.81180 0.81476 0.81648 0.81896 0.82105 0.82387 0.83089 0.83183 0.83641 0.83689 0.84499 0.84766 0.85186 0.85377 0.85699 0.86320 0.86831 0.86890 0.87459 0.87679 0.88050 0.88439 0.88531 0.89263 0.89488 0.89964 0.90488 0.91113 0.91460 0.92191 0.92301 0.93589 0.93881 0.93980 0.94973 0.95850 0.96012 0.96360 0.97144 0.97964 0.98702 0.99351 0.99688 1.00502 1.02734 1.03431 1.03750 1.04123 1.05254 1.06089 1.06382 1.07390 1.08358 1.08836 1.09780 1.10609 1.11242 1.13136 1.13772 1.14993 1.15786 1.16641 1.17485 1.18474 1.19019 1.19566 1.19959 1.20594 1.21614 1.22326 1.22814 1.23174 1.24294 1.24943 1.25274 1.26266 1.26717 1.27685 1.28372 1.28621 1.28932 1.29527 1.30360 1.30515 1.31260 1.31962 1.32599 1.32869 1.33065 1.33540 1.33871 1.34384 1.34828 1.35610 1.36155 1.37191 1.37697 1.38207 1.38453 1.39296 1.40028 1.40746 1.41131 1.41729 1.43122 1.44243 1.44491 1.44953 1.45464 1.46413 1.47058 1.47929 1.48274 1.49803 1.50533 1.51116 1.52367 1.52584 1.53971 1.54833 1.55130 1.56200 1.56981 1.58076 1.58210 1.58421 1.59154 1.59709 1.59995 1.61164 1.61862 1.62378 1.62607 1.63131 1.63310 1.63463 1.63937 1.64165 1.64620 1.65045 1.65352 1.65920 1.66532 1.67223 1.67544 1.68468 1.69197 1.70088 1.70549 1.71243 1.71744 1.72470 1.73555 1.74250 1.74731 1.75714 1.76042 1.76645 1.77062 1.77437 1.77906 1.78293 1.79283 1.79673 1.80049 1.81397 1.81466 1.81857 1.82352 1.82886 1.83216 1.83875 1.84102 1.84609 1.84910 1.85198 1.85440 1.85789 1.85984 1.86365 1.86693 1.86738 1.86949 1.87189 1.87631 1.87950 1.88621 1.88810 1.88893 1.89275 1.90018 1.90240 1.90721 1.90976 1.91362 1.91499 1.91794 1.92093 1.92492 1.93222 1.93461 1.94099 1.94253 1.94822 1.95139 1.95513 1.95804 1.96644 1.96948 1.97437 1.97883 1.98090 1.98933 1.99347 1.99534 2.00189 2.00736 2.01259 2.01396 2.01777 2.02342 2.02803 2.03327 2.03748 2.04230 2.04934 2.05207 2.05589 2.05919 2.06643 2.06917 2.07538 2.08263 2.08885 2.09504 2.10238 2.10830 2.11457 2.11684 2.12053 2.12312 2.12952 2.13378 2.14308 2.14761 2.15023 2.15665 2.15995 2.16032 2.16760 2.17574 2.17939 2.19342 2.19379 2.19778 2.20592 2.20887 2.21189 2.22488 2.23323 2.23890 2.24149 2.24771 2.25230 2.27074 2.27852 2.28483 2.29305 2.29793 2.30464 2.30587 2.30815 2.31478 2.32363 2.32555 2.32732 2.33576 2.33733 2.33979 2.34890 2.35682 2.36316 2.36734 2.37157 2.38398 2.39548 2.39887 2.40773 2.40937 2.42267 2.43018 2.43585 2.44934 2.45370 2.46328 2.46897 2.47341 2.48484 2.48696 2.49276 2.49561 2.50228 2.51208 2.51562 2.51753 2.51938 2.53284 2.53759 2.54077 2.55266 2.55856 2.56435 2.56824 2.57676 2.58038 2.58890 2.60145 2.60383 2.61524 2.62358 2.63371 2.65171 2.65772 2.67053 2.68088 2.68508 2.69482 2.70691 2.71299 2.71606 2.71891 2.72679 2.72916 2.73171 2.73817 2.74804 2.75573 2.76631 2.77030 2.77355 2.77564 2.79308 2.79451 2.79878 2.80578 2.82164 2.82447 2.83069 2.83418 2.84158 2.84515 2.85735 2.86342 2.86761 2.87327 2.87378 2.88349 2.89633 2.90268 2.92950 2.93526 2.93827 2.94659 2.96017 2.96776 2.97038 2.98535 2.98646 2.98928 3.00552 3.01696 3.01993 3.02658 3.02962 3.03396 3.03691 3.03958 3.04230 3.05081 3.05378 3.05474 3.05969 3.06600 3.07104 3.08412 3.08933 3.10596 3.11293 3.11754 3.11965 3.12509 3.13228 3.13792 3.14931 3.15030 3.16149 3.18222 3.19892 3.22539 3.25431 3.25778 3.26739 3.28284 3.28688 3.29794 3.34002 3.34447 3.37950 3.42016 3.44299 3.57173 3.63189 3.63959 3.66223 3.75531 3.80237 3.81158 3.86479 3.97658 4.17371 4.18611 4.27944 4.33301 4.35237 4.38320 4.45100 4.45375 4.47034 4.48623 4.49713 4.51711 4.53148 4.55673 4.59000 4.61262 30.74726 102.14903</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="75">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="75">Rh O O C N C C C C C C H C C C H H C C C H C C C H C H H H H C O O C H H H C C C C C C H H H C H H H C H H H C H H H C H H H C C H H H C H H H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="75">-0.010671 -0.171193 -0.294119 0.356514 -0.391217 0.183000 -0.022635 -0.126458 0.053903 -0.104397 -0.063105 0.013492 0.024985 -0.005750 -0.197538 0.254540 0.024190 0.047015 0.004861 -0.036379 0.012379 -0.102510 -0.091336 -0.055054 0.026765 -0.017459 0.023310 0.025365 0.025059 0.038730 0.335207 -0.347974 -0.351605 0.131274 0.050919 0.055027 0.048159 -0.193927 -0.068810 -0.156094 -0.203562 -0.072404 0.081184 0.058583 0.060038 0.059615 0.084724 0.051009 0.061025 0.059061 0.077450 0.068199 0.054111 0.062652 0.081804 0.069320 0.056203 0.042063 0.087955 0.040451 0.051086 0.068563 -0.407154 0.034773 0.048847 0.042521 0.043847 -0.004523 0.052825 0.052262 0.058160 0.001885 0.047533 0.046598 0.056832</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="39">1 2 3 4 5 6 7 8 9 10 11 13 14 15 18 19 20 22 23 24 26 31 32 33 34 38 39 40 41 42 43 47 51 55 59 63 64 68 72</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">Rh O O C N C C C C C C C C C C C C C C C C C O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.010671 0.083347 -0.294119 0.356514 -0.391217 0.183000 -0.022635 -0.112967 0.053903 -0.104397 -0.038914 0.024985 -0.005750 -0.185159 0.047015 0.004861 -0.009614 -0.079200 -0.065971 -0.029995 0.021271 0.335207 -0.347974 -0.351605 0.285379 -0.193927 -0.068810 -0.156094 -0.203562 -0.072404 0.259420 0.255818 0.262412 0.249391 0.248055 -0.407154 0.169987 0.158724 0.152849</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.79245904e+00 -1.93383239e+00 1.79401009e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.89591152e+02 1.06548010e+01 5.00813123e+02 7.68842260e+01 -1.13693438e+02 5.67997950e+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">-9.1040 -3.0965 -0.0006 0.0003 0.0007 6.8020 19.4437 22.7675 33.2563</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="219">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="219">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="219">18.5652 22.4410 33.0327 38.3661 43.7067 51.6039 59.9472 74.2722 88.9823 97.7587 106.7731 109.4367 117.9132 127.7781 133.1817 136.2380 143.7225 146.5343 154.6353 159.6629 166.0218 169.4577 185.0084 198.9253 201.3767 220.0661 222.5733 225.9696 240.7025 245.7712 255.4992 259.2907 265.6251 272.3737 280.6416 282.6763 295.7770 296.1329 303.2918 305.3350 308.7806 325.4076 336.8537 341.2800 362.9773 373.6117 387.7199 389.4596 391.7893 409.2507 425.7906 439.1925 447.2679 474.1056 487.3104 501.8769 526.0302 534.6091 542.7354 543.5660 549.5341 552.6005 568.5004 571.9003 591.6113 605.5542 606.8178 611.4860 650.0823 656.7822 661.3552 662.8633 715.4049 725.7297 735.5783 762.8581 777.6986 782.9592 788.5548 791.3933 800.2500 818.9894 820.7784 824.9169 827.8230 854.2636 871.0361 886.8491 896.2808 915.2053 930.0577 948.8218 949.4236 958.1324 961.3836 962.6210 972.7738 975.1875 1003.5668 1010.8239 1022.7864 1028.0648 1030.1562 1035.5431 1042.4428 1043.8913 1044.6392 1052.2986 1055.8033 1058.0665 1089.5152 1089.8548 1097.4624 1118.0137 1120.0427 1129.9937 1153.1402 1167.5477 1177.3474 1187.9996 1191.0620 1193.1856 1196.0127 1217.3965 1235.7369 1237.9522 1243.2675 1256.2960 1266.8818 1269.2867 1289.1499 1295.4319 1342.6798 1347.5619 1370.1092 1375.3847 1379.2410 1383.8381 1391.3246 1392.9882 1395.2629 1399.0542 1401.6403 1408.5050 1430.5014 1431.0144 1435.1504 1436.7332 1440.2059 1442.5178 1444.7211 1445.5278 1445.6449 1448.8942 1449.3677 1452.1546 1454.2784 1454.9789 1455.3190 1459.0845 1465.1748 1466.0989 1466.6156 1467.5049 1468.2978 1470.3748 1476.0040 1483.6629 1488.5867 1499.3476 1500.6003 1512.1716 1553.5389 1557.4092 1563.5713 1604.8659 1608.8668 1661.5650 1667.3419 1685.6881 1714.4533 1767.8799 1783.1580 3052.4036 3053.7089 3054.6500 3054.8829 3055.0607 3055.4500 3058.2423 3058.6319 3061.9462 3140.5296 3144.9899 3146.0898 3146.6171 3148.5513 3149.3572 3150.4343 3150.9553 3153.4046 3164.3008 3167.6448 3175.1085 3176.5673 3178.9345 3181.1851 3185.1509 3186.5640 3190.7279 3193.4214 3194.9682 3195.1651 3195.6068 3203.2359 3211.2392 3217.4358 3276.1757 3491.2608</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="219">3.7271 4.7587 5.0245 4.2572 3.3904 4.7533 8.9040 4.2419 4.3386 2.2990 3.2219 1.7892 3.2526 3.7559 3.5551 3.4054 1.9875 1.9567 1.1898 2.0058 2.6856 1.5488 3.6129 3.4125 3.4661 1.8898 1.2754 1.1595 2.3065 3.5881 2.8199 2.3810 3.4150 2.9204 4.0531 1.3449 2.3485 1.3025 4.1200 2.4862 3.0747 2.9069 3.3606 2.5044 4.3317 3.5565 2.9058 2.8687 3.6333 5.3458 5.8853 5.0608 5.2529 3.7988 4.3577 6.2301 5.4379 3.6165 4.2109 3.9045 4.2366 3.7025 2.5470 5.6065 6.5729 4.0356 3.9125 4.0385 6.8005 3.7435 3.8053 3.7615 6.4209 3.4631 1.4541 5.7260 3.7014 3.8984 2.9869 1.2544 7.8078 2.8494 2.2594 2.5267 4.8060 2.0387 5.2735 1.6165 2.1175 1.6288 4.2390 1.5649 6.3134 1.5799 1.4712 1.4419 1.4308 1.2233 4.1685 1.3756 1.3777 1.4632 4.5416 1.4480 1.4400 1.4506 1.4497 1.4131 1.5685 1.5991 1.8982 2.5173 1.8450 1.7731 2.1146 1.7033 1.2277 1.9618 1.3030 1.3601 2.7789 3.3700 1.9832 2.0432 2.0350 2.6443 2.7576 1.5752 2.1640 2.4242 1.7381 5.2945 3.6056 4.3007 2.7141 1.3917 1.4229 1.2649 1.2885 1.2675 1.3621 1.2990 2.6618 1.3115 1.1888 1.1293 1.2105 7.3913 1.1319 1.1253 1.0743 1.0548 1.0648 1.1685 2.1096 1.0850 1.0549 1.0656 1.0564 1.4498 1.0603 4.6908 1.0754 1.1426 1.1772 2.3015 2.6321 3.1446 1.7027 1.7083 4.3126 4.0110 5.3183 5.8531 5.6878 6.7362 6.1725 7.8370 7.0527 7.8919 7.9774 10.2184 11.6062 1.0332 1.0408 1.0383 1.0390 1.0368 1.0401 1.0421 1.0381 1.0413 1.1026 1.1070 1.1004 1.1002 1.1003 1.0983 1.1052 1.1052 1.1046 1.1047 1.1045 1.1045 1.1046 1.1035 1.1031 1.1064 1.1049 1.0906 1.0882 1.1032 1.0923 1.0879 1.0931 1.0992 1.0995 1.0935 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="219">0.0008 0.0014 0.0032 0.0037 0.0038 0.0075 0.0189 0.0138 0.0202 0.0129 0.0216 0.0126 0.0266 0.0361 0.0372 0.0372 0.0242 0.0248 0.0168 0.0301 0.0436 0.0262 0.0729 0.0796 0.0828 0.0539 0.0372 0.0349 0.0787 0.1277 0.1085 0.0943 0.1420 0.1277 0.1881 0.0633 0.1210 0.0673 0.2233 0.1366 0.1727 0.1814 0.2247 0.1719 0.3363 0.2925 0.2574 0.2564 0.3286 0.5275 0.6287 0.5752 0.6191 0.5031 0.6097 0.9246 0.8865 0.6090 0.7308 0.6797 0.7538 0.6661 0.4850 1.0804 1.3554 0.8719 0.8488 0.8897 1.6933 0.9514 0.9806 0.9738 1.9362 1.0746 0.4635 1.9633 1.3190 1.4081 1.0943 0.4629 2.9460 1.1261 0.8968 1.0130 1.9405 0.8766 2.3574 0.7491 1.0022 0.8038 2.1604 0.8300 3.3530 0.8545 0.8011 0.7872 0.7977 0.6854 2.4736 0.8281 0.8491 0.9112 2.8397 0.9149 0.9220 0.9314 0.9321 0.9219 1.0302 1.0548 1.3276 1.7616 1.3092 1.3058 1.5630 1.2815 0.9618 1.5756 1.0641 1.1310 2.3227 2.8268 1.6715 1.7841 1.8309 2.3877 2.5113 1.4648 2.0464 2.3012 1.7019 5.2348 3.8297 4.6013 3.0018 1.5511 1.5948 1.4272 1.4696 1.4491 1.5624 1.4981 3.0811 1.5330 1.4333 1.3626 1.4689 8.9893 1.3832 1.3796 1.3212 1.2986 1.3111 1.4453 2.6110 1.3480 1.3145 1.3290 1.3183 1.8185 1.3410 5.9405 1.3628 1.4498 1.4953 2.9317 3.3785 4.0784 2.2229 2.2627 5.7217 5.4039 7.5625 8.3646 8.1928 10.2222 9.4135 12.7478 11.5520 13.2125 13.8154 18.8165 21.7430 5.6720 5.7184 5.7084 5.7131 5.7016 5.7212 5.7427 5.7218 5.7521 6.4074 6.4510 6.4171 6.4179 6.4269 6.4182 6.4632 6.4651 6.4714 6.5173 6.5299 6.5603 6.5668 6.5705 6.5770 6.6132 6.6103 6.5419 6.5384 6.6350 6.5702 6.5453 6.6084 6.6784 6.7059 6.9152 7.6574</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="219">0.0207 0.1913 0.7195 1.3264 1.2371 2.7717 2.9350 2.6089 0.7405 0.5023 1.7423 0.3640 0.3216 5.5629 0.8876 4.2439 3.4674 2.1692 2.7289 4.8958 2.2835 1.7261 0.7908 3.5013 10.2272 0.2210 0.3192 0.7589 2.5388 3.9382 3.4909 2.6603 0.4573 1.7338 0.8995 4.9405 0.9326 1.1654 21.8997 3.0065 6.3887 5.6051 3.5767 0.6180 1.9142 5.1505 13.5305 11.5212 18.5878 48.2973 9.6065 1.5999 5.2378 4.3405 4.1353 2.9130 4.2377 1.1623 20.4244 1.4152 0.5788 2.9331 0.0590 1.5654 1.5359 24.9584 5.0749 3.1749 5.2608 1.5959 5.4762 13.8752 2.4947 17.4274 45.9359 1.9676 16.2460 6.9239 7.8172 10.6824 60.3995 68.8320 0.7242 0.4242 5.1230 3.1238 11.7380 68.3065 26.4643 38.0508 15.9555 6.7081 13.0849 4.7655 5.4032 1.7188 1.9337 1.0784 9.1425 1.6647 1.9028 4.3193 57.0920 27.4111 31.8461 29.3138 1.1731 1.6656 0.8476 6.5881 33.9109 1.1349 12.2373 0.0714 50.5401 37.4673 11.0343 147.3001 3.9492 35.7268 66.0046 7.9187 49.2492 481.3918 6.8485 81.6818 87.2152 22.0803 147.3055 54.8651 42.0836 156.4480 86.2377 65.2788 725.9659 12.0373 32.2889 8.0246 23.2363 7.0477 46.2020 21.4134 641.6907 11.4337 6.5376 2.4580 7.7583 8.4585 11.7008 5.3027 10.4940 8.4094 2.0686 35.2060 47.5798 5.7883 28.0426 18.9427 8.4953 14.0239 14.8178 135.2654 74.9950 122.7997 52.8232 20.1614 45.9718 19.4220 487.8088 75.4358 77.6498 14.1713 42.9134 23.7037 259.8091 19.1039 62.6892 39.7745 206.2262 136.1413 155.5947 739.3689 1136.6516 93.3858 38.8158 2.7010 73.0999 17.9415 8.8522 23.8277 25.0503 26.2403 9.0262 32.5484 4.5393 9.7334 3.9356 10.6778 14.2874 8.7568 49.5263 22.2230 19.1665 8.2564 9.6810 12.2409 8.3346 18.5488 6.9338 12.4748 4.2858 9.7434 20.8975 1.2612 17.0915 34.0930 43.0618 2.6663 1385.3514</array>
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