<?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-KIMIK6013</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/C18H12NO2.C10H15.C5H9O2.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;/h2-10H,1H3;1-5H3;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)34(27(36)37-9)23-18-16-21-14-13-19-11-10-12-20-15-17-22(23)25(21)24(19)20/h10-18H,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)(6,7);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19-1,20.1;6.3,7.3,8.3,9.3,10.3;4.3,6.1,7-1;/rA:75nRhO1OC3NC3C3C3C3C3C3HC3C3C3HHC3C3C3HC3C3C3HC3HHHHC3O1OCHHHCCCCCCHHHCHHHCHHHCHHHCHHHCCHHHCHHHCHHH/rB:;s1;s2s3;s1;s5;s6;s6;s7;s7;s8;s8;s9;s9s11;s10;s10;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:1.1856,-.3089,-.6365;1.7375,2.6372,.2779;2.6542,.617,.502;2.6198,1.8852,.6941;.3361,-1.1313,1.0916;-1.0546,-1.2498,1.1424;-1.8794,-.1248,.8842;-1.6691,-2.5003,1.3465;-3.2878,-.3002,.7494;-1.341,1.2026,.7182;-3.042,-2.6593,1.2601;-1.0407,-3.3655,1.5604;-4.1208,.8125,.3959;-3.8785,-1.5784,.9429;-2.1278,2.2562,.3809;-.2713,1.375,.8729;-3.4832,-3.6477,1.414;-3.5479,2.1,.1905;-5.5265,.633,.238;-5.3024,-1.7284,.7928;-1.6903,3.2509,.2641;-4.3766,3.1719,-.1715;-6.3199,1.7325,-.1235;-6.0906,-.6762,.4545;-5.7378,-2.7184,.9527;-5.7484,2.9859,-.3275;-3.9328,4.1585,-.3269;-7.3973,1.5932,-.2436;-7.1698,-.8033,.3376;-6.3815,3.8307,-.6089;1.0924,-1.8591,1.9527;.7659,-2.29,3.0449;2.3277,-2.0739,1.4479;3.2879,-2.6246,2.3236;3.0552,-3.6727,2.5684;4.2497,-2.5769,1.7973;3.3539,-2.0515,3.2603;2.1399,-.0477,-2.5433;.772,.3223,-2.6497;2.1758,-1.418,-2.0759;-.0575,-.8302,-2.31;.8078,-1.9068,-1.983;3.334,.8122,-2.7912;4.1192,.6165,-2.049;3.7494,.6064,-3.7902;3.0771,1.8777,-2.7382;.2237,1.6548,-3.0245;.9977,2.4312,-3.0208;-.2118,1.5985,-4.0349;-.5776,1.954,-2.3335;-1.5482,-.8544,-2.3637;-1.9741,.1063,-2.0449;-1.8777,-1.0435,-3.3979;-1.9618,-1.6428,-1.7217;.4221,-3.2868,-1.5723;-.6335,-3.3379,-1.2778;.5818,-3.9814,-2.4119;1.0358,-3.6296,-.7279;3.3982,-2.2273,-1.8185;3.2196,-2.9727,-1.0332;3.6852,-2.7573,-2.7414;4.2406,-1.5938,-1.5124;3.8113,2.4269,1.512;3.6211,3.9177,1.7936;2.7003,4.0995,2.3677;4.4713,4.3083,2.376;3.5493,4.4956,.8606;3.8967,1.6479,2.832;4.0483,.5751,2.6464;4.735,2.0178,3.4446;2.9716,1.7622,3.4198;5.0911,2.206,.691;5.0345,2.7241,-.2802;5.9676,2.5994,1.2313;5.2597,1.136,.4997;/R:/0/N:64,68,72,43,47,59,51,55,34,26,23,22,24,20,15,11,10,8,19,18,14,7,6,13,9,4,31,63,38,39,40,41,42,5,2,32,33,3,1/E:(1,2,3)(4,5,6,7,8)(29,30,31,32,33)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,35.1,36.1,39.7</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-174929.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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">1 1 1 1 1 1 1 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="83">3 5 38 39 40 41 42 4 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="83">2.0761 2.0939 2.1481 2.1499 2.0694 2.1489 2.1235 1.2317 1.2831 1.5434 1.3967 1.3576 1.4187 1.4081 1.4257 1.442 1.3848 1.0906 1.4342 1.4214 1.3575 1.0944 1.4031 1.0933 1.4241 1.4259 1.4396 1.4413 1.093 1.4024 1.4033 1.4419 1.3575 1.0933 1.3931 1.0929 1.3925 1.093 1.0929 1.0926 1.2187 1.3517 1.4114 1.1012 1.0973 1.1001 1.421 1.4483 1.4922 1.4601 1.4888 1.4556 1.4884 1.4195 1.4919 1.4905 1.0981 1.1013 1.0973 1.0963 1.1018 1.0996 1.0982 1.1018 1.0976 1.0971 1.1013 1.0987 1.0974 1.1023 1.0976 1.529 1.5351 1.5365 1.1003 1.1021 1.0998 1.0992 1.1022 1.102 1.1022 1.1022 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="155">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="155">3 3 3 3 3 3 5 5 5 5 5 38 38 39 39 40 1 2 2 3 1 1 6 5 5 7 6 6 9 6 6 11 7 7 13 7 7 15 8 8 14 9 9 18 9 9 11 10 10 18 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="155">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 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="155">5 38 39 40 41 42 38 39 40 41 42 41 42 40 42 41 4 3 63 63 6 31 31 7 8 8 9 10 10 11 12 12 13 14 14 15 16 16 14 17 17 18 19 19 11 20 20 18 21 21 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="155">90.5456 96.7966 121.2442 106.382 160.8199 144.0173 163.8514 144.1016 123.8924 108.2242 98.9493 66.1232 66.9025 66.3035 65.9806 66.7396 120.2608 124.8904 121.1834 113.926 117.8616 120.5342 119.0835 120.3294 121.0101 118.4798 119.6039 122.2652 118.1134 121.7089 118.7812 119.501 120.1074 120.5505 119.3353 121.776 119.5805 118.6423 121.1132 119.681 119.1844 120.2214 120.1439 119.633 118.4104 119.3739 122.2112 121.3206 120.0598 118.6124 118.375 119.3756 122.2447 119.1611 118.9079 121.931 121.305 118.2303 120.4636 120.5789 119.1244 120.2963 120.7251 119.0602 120.2147 120.9272 118.415 120.6577 120.5253 119.7461 119.7283 127.5039 110.9391 121.557 116.8743 111.4404 106.3657 111.4589 109.4643 108.6136 109.458 124.9623 107.1198 127.4319 125.3807 124.7022 108.9016 127.3278 123.7664 124.3387 108.364 126.1993 125.3221 127.5906 107.8169 124.9006 127.2357 124.6107 107.6661 124.8666 127.441 110.9268 110.1752 111.3577 108.0659 107.9256 108.2758 111.9028 109.3142 110.7203 108.5595 108.6408 107.5831 111.2697 109.5964 111.5368 107.8595 108.2092 108.248 111.4732 109.6517 110.8643 108.3489 108.4537 107.9457 111.0638 109.3029 111.3969 108.3542 108.5011 108.1273 110.1089 108.6964 108.0244 110.0804 110.0107 109.8817 111.1784 110.3009 111.3581 108.1376 107.5273 108.2089 110.9623 110.4843 111.0581 108.4532 107.8819 107.8865 111.1234 110.434 111.1292 107.7594 108.1733 108.0945</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="155">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="227">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="227">5 38 39 40 41 42 3 3 38 38 39 39 40 40 41 41 42 42 3 5 41 42 3 5 40 42 3 5 39 41 3 5 38 40 3 5 38 39 1 1 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 9 9 6 6 12 12 7 7 14 14 7 7 13 13 7 7 16 16 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="227">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 3 3 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 8 8 8 8 9 9 9 9 9 9 9 9 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="227">3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 4 4 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 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 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="227">4 4 4 4 4 4 6 31 6 31 6 31 6 31 6 31 6 31 43 43 43 43 47 47 47 47 59 59 59 59 51 51 51 51 55 55 55 55 2 63 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 15 16 15 16 14 17 14 17 18 19 18 19 11 20 11 20 18 21 18 21 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="227">-106.7596 87.655 55.6604 127.5041 61.5682 147.106 144.2844 -53.8843 -98.4312 63.4001 -9.5859 152.2454 -105.4615 56.3698 -31.7029 130.1284 -70.5603 91.271 -10.67 -127.1627 160.2397 -157.2973 -65.1048 83.8917 -160.4981 154.9138 41.6022 -60.4875 159.0791 -157.4558 -127.2643 40.4382 -155.787 160.2726 88.2436 -15.2474 156.6266 -161.1008 2.1565 -177.6474 5.1607 125.8177 -114.9949 -175.0273 -54.3703 64.8171 -52.7592 122.2817 145.1388 -39.8202 172.8005 -7.1597 -25.587 154.4527 170.9936 -7.4529 -4.1713 177.3823 -173.1136 5.7923 2.017 -179.0772 -175.6267 3.4162 2.884 -178.0732 175.3998 -5.0158 -3.0688 176.5156 1.0322 179.3335 -177.866 0.4353 -0.6113 178.9058 -179.6657 -0.1486 -0.3967 -179.6395 178.6535 -0.5893 0.8863 179.8933 -178.7019 0.3051 -1.8347 177.3855 179.8557 -0.9241 -1.5855 179.1799 178.8949 -0.3397 -179.259 0.7037 0.2609 -179.7763 0.7895 -179.5794 -178.4234 1.2077 1.4705 -179.318 -177.5505 1.661 0.1439 179.9254 -179.0599 0.7217 0.0152 -179.9712 -179.9464 0.0672 -0.5221 179.6108 179.4396 -0.4275 -0.2255 179.6386 -179.8484 0.0157 0.1343 179.9376 -179.6447 0.1586 -0.2153 179.9813 179.771 -0.0324 169.8754 -10.0876 69.5449 -171.2173 -51.9769 -2.5887 176.6912 -179.7042 -0.4242 3.6899 179.9493 -179.1194 -2.8601 48.3543 167.9728 -71.8676 140.0113 -100.3702 19.7894 -36.607 83.0115 -156.8289 0.5013 -177.1593 -178.81 3.5294 79.1654 -160.5418 -42.1944 -12.0146 108.2782 -133.3744 167.166 -72.5412 45.8061 -3.4068 178.3446 -179.7072 2.0442 57.4744 176.9751 -63.5985 150.7967 -89.7026 29.7238 -33.5555 85.9452 -154.6285 1.7892 179.9793 179.3792 -2.4307 53.877 173.0812 -67.0621 -37.0065 82.1977 -157.9456 145.7914 -95.0045 24.8522 77.0288 -162.9924 -43.8986 162.378 -77.6432 41.4506 -15.52 104.4588 -136.4474 60.1526 -179.8947 -59.7351 -59.6688 60.284 -179.5564 179.1006 -60.9467 59.2129 60.1521 -179.519 -59.8384 -179.1733 -58.8444 60.8361 -57.8655 62.4634 -177.8561 59.2793 178.81 -61.2354 -60.9379 58.5928 178.5474 177.7125 -62.7568 57.1978</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="227">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 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">0.00178 0.00275 0.00285 0.00308 0.00383 0.00561 0.00766 0.00847 0.00885 0.00891 0.00900 0.01018 0.01372 0.01528 0.01636 0.01699 0.01727 0.01753 0.01761 0.01775 0.01815 0.01862 0.01914 0.01978 0.02038 0.02041 0.02056 0.02072 0.02107 0.02108 0.02117 0.02123 0.02150 0.02167 0.02184 0.02188 0.02196 0.02246 0.02270 0.02369 0.02560 0.03003 0.03159 0.03402 0.03667 0.03890 0.04184 0.04438 0.04652 0.04678 0.05054 0.05333 0.05419 0.05485 0.05497 0.05507 0.05533 0.05543 0.05582 0.05601 0.05673 0.05790 0.05804 0.05828 0.05839 0.05844 0.05953 0.05982 0.06025 0.06037 0.06089 0.06092 0.06178 0.07612 0.08021 0.08628 0.10138 0.10199 0.10633 0.11752 0.12302 0.13954 0.14845 0.15005 0.15237 0.15659 0.15975 0.15984 0.15987 0.15994 0.15998 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 0.16007 0.16010 0.16025 0.16037 0.16038 0.16095 0.16111 0.16188 0.16242 0.16873 0.20428 0.21715 0.22133 0.22392 0.22576 0.22705 0.23529 0.23764 0.24359 0.24500 0.24612 0.24765 0.24834 0.24960 0.25028 0.25102 0.25305 0.26421 0.28363 0.28905 0.28963 0.29570 0.29967 0.30307 0.31923 0.32290 0.32532 0.32832 0.33224 0.33304 0.33431 0.33439 0.33440 0.33456 0.33461 0.33466 0.33481 0.33487 0.33524 0.33539 0.33545 0.33556 0.33575 0.33646 0.33658 0.33691 0.33709 0.33726 0.33749 0.33838 0.33856 0.33898 0.33923 0.33955 0.33971 0.33983 0.33993 0.34000 0.34029 0.34102 0.34149 0.34435 0.34439 0.34470 0.34473 0.34478 0.34482 0.34518 0.34737 0.34938 0.35524 0.35899 0.36797 0.38983 0.39062 0.39446 0.39665 0.39928 0.40255 0.41518 0.42933 0.43643 0.43873 0.44442 0.45147 0.45309 0.46591 0.46716 0.47447 0.51697 0.52082 0.54693 0.56500 0.74708 0.84545 0.92823 0.96440</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-4.93527515e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  </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">0.000012 0.000002 0.001113 0.000222</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">-1.229792e-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="83">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</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="226">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0874725509</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="-1.18563"
                                 y3="-0.308848"
                                 z3="0.636539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.737527"
                                 y3="2.637178"
                                 z3="-0.277927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.654151"
                                 y3="0.617033"
                                 z3="-0.502039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.619823"
                                 y3="1.885238"
                                 z3="-0.694061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.336138"
                                 y3="-1.13129"
                                 z3="-1.09157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.054576"
                                 y3="-1.249843"
                                 z3="-1.142395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.879405"
                                 y3="-0.12478"
                                 z3="-0.884219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.669092"
                                 y3="-2.500263"
                                 z3="-1.346483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.287841"
                                 y3="-0.300169"
                                 z3="-0.749395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.340973"
                                 y3="1.202591"
                                 z3="-0.718173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.041974"
                                 y3="-2.659291"
                                 z3="-1.26012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.040647"
                                 y3="-3.365487"
                                 z3="-1.560405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.120786"
                                 y3="0.812508"
                                 z3="-0.395887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.878521"
                                 y3="-1.578429"
                                 z3="-0.942881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.127784"
                                 y3="2.256166"
                                 z3="-0.380933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.271338"
                                 y3="1.374981"
                                 z3="-0.872891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.483198"
                                 y3="-3.647659"
                                 z3="-1.413977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.547915"
                                 y3="2.100042"
                                 z3="-0.190553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.526482"
                                 y3="0.632977"
                                 z3="-0.238024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.302368"
                                 y3="-1.728364"
                                 z3="-0.792783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.690258"
                                 y3="3.25092"
                                 z3="-0.26407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.376607"
                                 y3="3.171908"
                                 z3="0.17153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.319916"
                                 y3="1.732535"
                                 z3="0.123527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.090625"
                                 y3="-0.676238"
                                 z3="-0.454496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.737834"
                                 y3="-2.71835"
                                 z3="-0.952722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.748392"
                                 y3="2.985909"
                                 z3="0.327466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.932824"
                                 y3="4.158475"
                                 z3="0.326874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.397302"
                                 y3="1.593163"
                                 z3="0.243621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.169815"
                                 y3="-0.803323"
                                 z3="-0.337627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.381454"
                                 y3="3.830733"
                                 z3="0.608883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.092394"
                                 y3="-1.859057"
                                 z3="-1.952702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-0.765937"
                                 y3="-2.290037"
                                 z3="-3.044898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="-2.327698"
                                 y3="-2.073856"
                                 z3="-1.447861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-3.287925"
                                 y3="-2.624585"
                                 z3="-2.32355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.055204"
                                 y3="-3.672683"
                                 z3="-2.568361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.249666"
                                 y3="-2.576874"
                                 z3="-1.797327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.35391"
                                 y3="-2.051511"
                                 z3="-3.260294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-2.139894"
                                 y3="-0.047659"
                                 z3="2.54328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-0.772008"
                                 y3="0.322327"
                                 z3="2.6497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-2.175782"
                                 y3="-1.418005"
                                 z3="2.075904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="0.057502"
                                 y3="-0.83019"
                                 z3="2.310037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           </atom>
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                                 y3="-0.854442"
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                                 y3="-3.286771"
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                           <atom elementType="H"
                                 id="a57"
                                 x3="-0.581829"
                                 y3="-3.981357"
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                           <atom elementType="H"
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                           <atom elementType="H"
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                           </atom>
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                                 z3="-2.831984">
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                                 id="a69"
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                                 id="a72"
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                        <bondArray>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
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                           <bond atomRefs2="a23 a28" order="S"/>
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                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
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                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a43" order="S"/>
                           <bond atomRefs2="a39 a47" order="S"/>
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                           <bond atomRefs2="a41 a42" order="S"/>
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                           <bond atomRefs2="a43 a46" 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"/>
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                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
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                           <bond atomRefs2="a55 a56" order="S"/>
                           <bond atomRefs2="a55 a58" order="S"/>
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                           <bond atomRefs2="a59 a61" order="S"/>
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                           <bond atomRefs2="a63 a68" order="S"/>
                           <bond atomRefs2="a63 a72" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a64 a67" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
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                           <bond atomRefs2="a72 a75" order="S"/>
                           <bond atomRefs2="a72 a74" 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/C18H12NO2.C10H15.C5H9O2.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;/h2-10H,1H3;1-5H3;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)34(27(36)37-9)23-18-16-21-14-13-19-11-10-12-20-15-17-22(23)25(21)24(19)20/h10-18H,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)(6,7);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19-1,20.1;6.3,7.3,8.3,9.3,10.3;4.3,6.1,7-1;/rA:75nRhO1OC3NC3C3C3C3C3C3HC3C3C3HHC3C3C3HC3C3C3HC3HHHHC3O1OCHHHCCCCCCHHHCHHHCHHHCHHHCHHHCCHHHCHHHCHHH/rB:;s1;s2s3;s1;s5;s6;s6;s7;s7;s8;s8;s9;s9s11;s10;s10;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:-1.1856,-.3088,.6365;-1.7375,2.6372,-.2779;-2.6542,.617,-.502;-2.6198,1.8852,-.6941;-.3361,-1.1313,-1.0916;1.0546,-1.2498,-1.1424;1.8794,-.1248,-.8842;1.6691,-2.5003,-1.3465;3.2878,-.3002,-.7494;1.341,1.2026,-.7182;3.042,-2.6593,-1.2601;1.0406,-3.3655,-1.5604;4.1208,.8125,-.3959;3.8785,-1.5784,-.9429;2.1278,2.2562,-.3809;.2713,1.375,-.8729;3.4832,-3.6477,-1.414;3.5479,2.1,-.1906;5.5265,.633,-.238;5.3024,-1.7284,-.7928;1.6903,3.2509,-.2641;4.3766,3.1719,.1715;6.3199,1.7325,.1235;6.0906,-.6762,-.4545;5.7378,-2.7184,-.9527;5.7484,2.9859,.3275;3.9328,4.1585,.3269;7.3973,1.5932,.2436;7.1698,-.8033,-.3376;6.3815,3.8307,.6089;-1.0924,-1.8591,-1.9527;-.7659,-2.29,-3.0449;-2.3277,-2.0739,-1.4479;-3.2879,-2.6246,-2.3236;-3.0552,-3.6727,-2.5684;-4.2497,-2.5769,-1.7973;-3.3539,-2.0515,-3.2603;-2.1399,-.0477,2.5433;-.772,.3223,2.6497;-2.1758,-1.418,2.0759;.0575,-.8302,2.31;-.8078,-1.9068,1.983;-3.334,.8122,2.7912;-4.1192,.6164,2.049;-3.7494,.6064,3.7902;-3.0771,1.8777,2.7382;-.2237,1.6548,3.0245;-.9977,2.4312,3.0208;.2118,1.5985,4.0349;.5776,1.954,2.3335;1.5482,-.8544,2.3637;1.974,.1063,2.0449;1.8777,-1.0435,3.398;1.9618,-1.6428,1.7217;-.4221,-3.2868,1.5723;.6335,-3.3379,1.2778;-.5818,-3.9814,2.4119;-1.0358,-3.6296,.7279;-3.3982,-2.2273,1.8185;-3.2196,-2.9727,1.0332;-3.6852,-2.7573,2.7414;-4.2406,-1.5938,1.5124;-3.8113,2.4269,-1.512;-3.6211,3.9177,-1.7936;-2.7003,4.0995,-2.3677;-4.4713,4.3083,-2.376;-3.5493,4.4956,-.8606;-3.8967,1.6479,-2.832;-4.0483,.5751,-2.6464;-4.735,2.0178,-3.4446;-2.9717,1.7622,-3.4198;-5.0911,2.206,-.691;-5.0345,2.7241,.2802;-5.9676,2.5994,-1.2313;-5.2597,1.136,-.4997;/R:/0/N:64,68,72,43,47,59,51,55,34,26,23,22,24,20,15,11,10,8,19,18,14,7,6,13,9,4,31,63,38,39,40,41,42,5,2,32,33,3,1/E:(1,2,3)(4,5,6,7,8)(29,30,31,32,33)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,35.1,36.1,39.7</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1437460 0.0714273 0.0659966</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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4.46009 4.49126 4.49829 4.50866 4.51580 4.56742 4.61124 30.74588 102.13767</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">-2.8285 -4.2535 12.0328</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">13.0722</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-218.2957 -231.8808 -242.2583</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.4305 -3.2029 -6.7321</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.5159 -1.0692 -11.4467 9.4305 -3.2029 -6.7321</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-96.1844 -90.3726 138.9509 -13.0921 -47.0242 42.2561 -101.2481 16.2430 50.6767 17.2651</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13904.7279 -5566.0100 -4150.3906 153.7770 78.1896 216.3738 41.2565 -12.6291 -88.9755 -3178.9584 -3211.3908 -1662.6295 116.0970 -5.0110 -3.3685</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="-1.192996"
                                 y3="-0.311473"
                                 z3="0.639602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.731038"
                                 y3="2.634736"
                                 z3="-0.285631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.648534"
                                 y3="0.615157"
                                 z3="-0.505639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.614059"
                                 y3="1.883312"
                                 z3="-0.700372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.333535"
                                 y3="-1.127254"
                                 z3="-1.088185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.057272"
                                 y3="-1.247511"
                                 z3="-1.138762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.883864"
                                 y3="-0.12454"
                                 z3="-0.877698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.669751"
                                 y3="-2.498366"
                                 z3="-1.345926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.292339"
                                 y3="-0.302129"
                                 z3="-0.745748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.347438"
                                 y3="1.202879"
                                 z3="-0.706382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.042536"
                                 y3="-2.659602"
                                 z3="-1.261818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.039897"
                                 y3="-3.362254"
                                 z3="-1.561148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.127451"
                                 y3="0.808605"
                                 z3="-0.391186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.881067"
                                 y3="-1.580606"
                                 z3="-0.943642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.136277"
                                 y3="2.25456"
                                 z3="-0.368023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.277621"
                                 y3="1.377113"
                                 z3="-0.857782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.48209"
                                 y3="-3.648251"
                                 z3="-1.418594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.556644"
                                 y3="2.096315"
                                 z3="-0.181354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.533278"
                                 y3="0.627002"
                                 z3="-0.236905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.305065"
                                 y3="-1.732674"
                                 z3="-0.796918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.70018"
                                 y3="3.249485"
                                 z3="-0.24729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.387418"
                                 y3="3.166296"
                                 z3="0.181513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.328853"
                                 y3="1.724719"
                                 z3="0.125506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.09536"
                                 y3="-0.682363"
                                 z3="-0.457817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.738937"
                                 y3="-2.722806"
                                 z3="-0.96023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.759327"
                                 y3="2.978284"
                                 z3="0.333845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.945146"
                                 y3="4.152986"
                                 z3="0.34035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.406342"
                                 y3="1.583747"
                                 z3="0.242774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.174647"
                                 y3="-0.811065"
                                 z3="-0.343655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.394054"
                                 y3="3.821639"
                                 z3="0.615919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.08963"
                                 y3="-1.85326"
                                 z3="-1.951243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-0.764036"
                                 y3="-2.281802"
                                 z3="-3.044493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="-2.324657"
                                 y3="-2.069055"
                                 z3="-1.445788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-3.287242"
                                 y3="-2.614534"
                                 z3="-2.32231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.058188"
                                 y3="-3.663004"
                                 z3="-2.568886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.248651"
                                 y3="-2.564308"
                                 z3="-1.795737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.351206"
                                 y3="-2.039463"
                                 z3="-3.257944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-2.146758"
                                 y3="-0.040696"
                                 z3="2.539307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-0.77711"
                                 y3="0.325408"
                                 z3="2.642157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-2.186548"
                                 y3="-1.411499"
                                 z3="2.077739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="0.048309"
                                 y3="-0.830627"
                                 z3="2.308917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-0.820413"
                                 y3="-1.904986"
                                 z3="1.984946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="-3.337777"
                                 y3="0.825243"
                                 z3="2.783815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.12591"
                                 y3="0.62674"
                                 z3="2.045461">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.751142"
                                 y3="0.628928"
                                 z3="3.785473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.077323"
                                 y3="1.889451"
                                 z3="2.722088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="-0.225063"
                                 y3="1.658791"
                                 z3="3.010133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.996226"
                                 y3="2.437911"
                                 z3="2.998788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.2066"
                                 y3="1.607615"
                                 z3="4.022493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.579612"
                                 y3="1.950988"
                                 z3="2.320102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="1.53946"
                                 y3="-0.85937"
                                 z3="2.361766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.968224"
                                 y3="0.099358"
                                 z3="2.040977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.868822"
                                 y3="-1.047664"
                                 z3="3.39614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.950374"
                                 y3="-1.650178"
                                 z3="1.721022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a55"
                                 x3="-0.438991"
                                 y3="-3.286699"
                                 z3="1.574134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.616521"
                                 y3="-3.340983"
                                 z3="1.279604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-0.600855"
                                 y3="-3.981196"
                                 z3="2.413339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-1.053276"
                                 y3="-3.627491"
                                 z3="0.729347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a59"
                                 x3="-3.411805"
                                 y3="-2.216577"
                                 z3="1.8177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-3.23274"
                                 y3="-2.967243"
                                 z3="1.037515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-3.706784"
                                 y3="-2.740408"
                                 z3="2.741572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a62"
                                 x3="-4.24966"
                                 y3="-1.58095"
                                 z3="1.503471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a63"
                                 x3="-3.805459"
                                 y3="2.42398"
                                 z3="-1.518418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a64"
                                 x3="-3.615511"
                                 y3="3.914541"
                                 z3="-1.801224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-2.694746"
                                 y3="4.09602"
                                 z3="-2.375589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-4.465806"
                                 y3="4.304448"
                                 z3="-2.383843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-3.543725"
                                 y3="4.493169"
                                 z3="-0.868682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a68"
                                 x3="-3.891085"
                                 y3="1.643743"
                                 z3="-2.837713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a69"
                                 x3="-4.042515"
                                 y3="0.571091"
                                 z3="-2.651305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a70"
                                 x3="-4.72964"
                                 y3="2.013014"
                                 z3="-3.450288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a71"
                                 x3="-2.966223"
                                 y3="1.757737"
                                 z3="-3.425961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a72"
                                 x3="-5.085114"
                                 y3="2.203625"
                                 z3="-0.696943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a73"
                                 x3="-5.028425"
                                 y3="2.722922"
                                 z3="0.273635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a74"
                                 x3="-5.961648"
                                 y3="2.596254"
                                 z3="-1.237627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a75"
                                 x3="-5.253566"
                                 y3="1.133835"
                                 z3="-0.504357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a5" 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="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" 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 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a25" 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 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a43" order="S"/>
                           <bond atomRefs2="a39 a47" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a40 a59" order="S"/>
                           <bond atomRefs2="a41 a51" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a42 a55" order="S"/>
                           <bond atomRefs2="a43 a44" order="S"/>
                           <bond atomRefs2="a43 a46" 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 a53" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a55 a57" order="S"/>
                           <bond atomRefs2="a55 a56" order="S"/>
                           <bond atomRefs2="a55 a58" 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 a68" order="S"/>
                           <bond atomRefs2="a63 a72" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a64 a67" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                           <bond atomRefs2="a68 a70" order="S"/>
                           <bond atomRefs2="a68 a71" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                           <bond atomRefs2="a72 a75" order="S"/>
                           <bond atomRefs2="a72 a74" 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/C18H12NO2.C10H15.C5H9O2.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;/h2-10H,1H3;1-5H3;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)34(27(36)37-9)23-18-16-21-14-13-19-11-10-12-20-15-17-22(23)25(21)24(19)20/h10-18H,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)(6,7);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19-1,20.1;6.3,7.3,8.3,9.3,10.3;4.3,6.1,7-1;/rA:75nRhO1OC3NC3C3C3C3C3C3HC3C3C3HHC3C3C3HC3C3C3HC3HHHHC3O1OCHHHCCCCCCHHHCHHHCHHHCHHHCHHHCCHHHCHHHCHHH/rB:;s1;s2s3;s1;s5;s6;s6;s7;s7;s8;s8;s9;s9s11;s10;s10;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:-1.193,-.3115,.6396;-1.731,2.6347,-.2856;-2.6485,.6152,-.5056;-2.6141,1.8833,-.7004;-.3335,-1.1273,-1.0882;1.0573,-1.2475,-1.1388;1.8839,-.1245,-.8777;1.6698,-2.4984,-1.3459;3.2923,-.3021,-.7457;1.3474,1.2029,-.7064;3.0425,-2.6596,-1.2618;1.0399,-3.3623,-1.5611;4.1275,.8086,-.3912;3.8811,-1.5806,-.9436;2.1363,2.2546,-.368;.2776,1.3771,-.8578;3.4821,-3.6483,-1.4186;3.5566,2.0963,-.1814;5.5333,.627,-.2369;5.3051,-1.7327,-.7969;1.7002,3.2495,-.2473;4.3874,3.1663,.1815;6.3289,1.7247,.1255;6.0954,-.6824,-.4578;5.7389,-2.7228,-.9602;5.7593,2.9783,.3338;3.9451,4.153,.3403;7.4063,1.5837,.2428;7.1746,-.8111,-.3437;6.3941,3.8216,.6159;-1.0896,-1.8533,-1.9512;-.764,-2.2818,-3.0445;-2.3247,-2.0691,-1.4458;-3.2872,-2.6145,-2.3223;-3.0582,-3.663,-2.5689;-4.2487,-2.5643,-1.7957;-3.3512,-2.0395,-3.2579;-2.1468,-.0407,2.5393;-.7771,.3254,2.6422;-2.1865,-1.4115,2.0777;.0483,-.8306,2.3089;-.8204,-1.905,1.9849;-3.3378,.8252,2.7838;-4.1259,.6267,2.0455;-3.7511,.6289,3.7855;-3.0773,1.8895,2.7221;-.2251,1.6588,3.0101;-.9962,2.4379,2.9988;.2066,1.6076,4.0225;.5796,1.951,2.3201;1.5395,-.8594,2.3618;1.9682,.0994,2.041;1.8688,-1.0477,3.3961;1.9504,-1.6502,1.721;-.439,-3.2867,1.5741;.6165,-3.341,1.2796;-.6009,-3.9812,2.4133;-1.0533,-3.6275,.7293;-3.4118,-2.2166,1.8177;-3.2327,-2.9672,1.0375;-3.7068,-2.7404,2.7416;-4.2497,-1.581,1.5035;-3.8055,2.424,-1.5184;-3.6155,3.9145,-1.8012;-2.6947,4.096,-2.3756;-4.4658,4.3044,-2.3838;-3.5437,4.4932,-.8687;-3.8911,1.6437,-2.8377;-4.0425,.5711,-2.6513;-4.7296,2.013,-3.4503;-2.9662,1.7577,-3.426;-5.0851,2.2036,-.6969;-5.0284,2.7229,.2736;-5.9616,2.5963,-1.2376;-5.2536,1.1338,-.5044;/R:/0/N:64,68,72,43,47,59,51,55,34,26,23,22,24,20,15,11,10,8,19,18,14,7,6,13,9,4,31,63,38,39,40,41,42,5,2,32,33,3,1/E:(1,2,3)(4,5,6,7,8)(29,30,31,32,33)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,35.1,36.1,39.7</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1440241 0.0713455 0.0659576</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= 809 809 809 810 810 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= 809 809 810 810 810 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">-1.11283378e+00 -1.67346260e+00 4.73408631e+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">0.001018750 -0.001059734 -0.003085831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000111021 -0.000115433 0.000052104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001043987 -0.000826981 -0.000564546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000067633 0.000392253 0.000123961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000221074 0.000363416 -0.000069125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000237463 0.000008083 0.000076756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026188 -0.000045880 -0.000027410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000045717 0.000054658 -0.000024931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004195 0.000011636 0.000015338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000107943 0.000055093 0.000042131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035991 0.000024877 0.000004464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000018956 0.000003094 0.000003902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008528 0.000020269 -0.000000849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000021034 0.000014021 0.000005377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000022915 0.000006125 -0.000004514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000017148 0.000046708 0.000026716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009632 0.000019121 0.000007785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005132 0.000009454 0.000009444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006101 0.000027146 0.000007495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000025468 0.000028019 0.000006475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014380 0.000005415 0.000000305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000017926 0.000020743 0.000003833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013180 0.000022738 0.000007288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002648 0.000017089 0.000011758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009152 0.000027149 0.000008804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014093 0.000027532 0.000005180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016582 0.000015809 0.000000928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006951 0.000031885 0.000006923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002137 0.000030970 0.000008746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016078 0.000025865 0.000004066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014955 -0.000136675 0.000214011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007564 0.000023346 -0.000108034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000083775 0.000100003 -0.000072083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000087216 -0.000032950 0.000044994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000025151 0.000003921 -0.000017926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020594 -0.000015818 -0.000007479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011179 -0.000004171 -0.000009818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000587114 -0.000531938 0.000660572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000228313 -0.000898367 0.001173571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001016232 0.000999203 0.000320961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001018239 0.000290978 0.000494378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000236940 0.001091276 0.000354933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000175770 0.000114460 0.000015984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000032170 0.000002116 -0.000009611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012229 0.000003203 0.000007749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024420 0.000016361 -0.000002869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000104083 0.000182048 -0.000035007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001621 0.000030100 0.000005982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008991 0.000032909 0.000010875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004909 0.000041052 -0.000014225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000195613 0.000022614 0.000027997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000038907 0.000005887 0.000011399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000028556 0.000011024 0.000022697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041011 0.000004928 0.000014052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000051992 -0.000181533 0.000112012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000028302 -0.000023639 0.000018059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000029230 -0.000015390 0.000025050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000024359 -0.000033285 0.000022986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000107397 -0.000072308 0.000140168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020737 -0.000037716 0.000004686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000879 -0.000015399 0.000025003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027711 -0.000038826 0.000012040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014661 0.000017088 -0.000029428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000018604 -0.000003067 -0.000010728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000017834 -0.000008085 -0.000004379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015962 -0.000025221 -0.000011736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020071 -0.000014713 -0.000006470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005277 -0.000019022 -0.000004932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015779 -0.000022551 0.000011020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007995 -0.000020872 -0.000019071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012045 -0.000008580 -0.000002940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020575 -0.000015287 -0.000028474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008417 -0.000024784 -0.000003349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002611 -0.000029474 -0.000006062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020895 -0.000023990 -0.000009133</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.003085831</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000318341</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">-1743.98535712021</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.98535764880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000528595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.98535767844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.98535767971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.98535768150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.98535768182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.98535768205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.98535768189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000163</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">-1743.98535768</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">1.656209527378e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.416244279802e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.694259815749e+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">PT120675.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-27T04:05:17.000</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">0.010473 -0.349071 -0.423169 0.339376 -0.453242 0.134934 -0.000228 -0.043943 0.035436 -0.042574 -0.085311 0.018734 0.047238 0.001818 -0.044858 0.053102 0.027445 0.006084 -0.000834 -0.037042 0.033075 -0.083216 -0.081100 -0.048560 0.029478 -0.016961 0.029171 0.029144 0.028554 0.042287 0.338446 -0.344580 -0.346941 0.135483 0.045729 0.058453 0.051963 -0.099037 -0.108957 -0.144094 -0.162361 -0.072868 0.089035 0.064323 0.066139 0.064269 0.090712 0.068981 0.072892 0.079728 0.130455 0.056950 0.070455 0.056555 0.086758 0.061121 0.070494 0.077769 0.096092 0.067311 0.074932 0.073099 -0.359618 0.034689 0.029359 0.024132 0.026514 -0.004975 0.046333 0.030053 0.039534 -0.010643 0.035511 0.034676 0.048890</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">-19.27877 -19.22664 -19.20930 -19.20164 -14.42859 -10.42086 -10.38148 -10.35391 -10.35284 -10.34951 -10.34418 -10.34113 -10.33815 -10.33515 -10.31087 -10.31057 -10.31016 -10.31003 -10.30472 -10.30436 -10.30355 -10.30344 -10.30308 -10.30270 -10.30164 -10.30143 -10.30136 -10.30132 -10.29997 -10.29973 -10.29970 -10.29936 -10.29872 -10.29554 -10.29451 -10.27906 -10.27529 -10.27245 -3.37797 -2.14840 -2.11613 -2.11503 -1.18263 -1.13111 -1.08125 -1.03657 -1.02481 -1.00115 -0.97985 -0.93753 -0.92029 -0.89796 -0.89589 -0.89301 -0.88481 -0.85417 -0.83699 -0.82239 -0.82158 -0.81962 -0.81877 -0.80912 -0.77962 -0.76332 -0.75874 -0.73588 -0.72895 -0.71930 -0.71169 -0.71033 -0.69616 -0.68168 -0.65131 -0.62997 -0.62939 -0.62798 -0.61243 -0.60023 -0.59642 -0.58454 -0.58319 -0.57394 -0.56811 -0.56269 -0.55996 -0.54923 -0.54581 -0.53359 -0.52962 -0.52720 -0.52613 -0.52539 -0.52328 -0.52260 -0.51988 -0.51917 -0.51063 -0.50719 -0.50034 -0.49729 -0.49396 -0.49287 -0.48967 -0.48864 -0.48557 -0.48451 -0.48313 -0.47780 -0.47768 -0.47312 -0.46742 -0.46679 -0.46163 -0.45715 -0.45318 -0.45018 -0.44829 -0.44553 -0.44450 -0.44127 -0.43936 -0.43421 -0.43136 -0.42803 -0.42119 -0.41025 -0.40011 -0.39818 -0.39730 -0.39208 -0.38303 -0.37738 -0.37564 -0.36875 -0.36255 -0.35527 -0.34780 -0.33764 -0.33035 -0.32457 -0.32301 -0.31323 -0.30742 -0.29494 -0.24889</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="623">-0.02194 -0.00173 0.02997 0.03604 0.05986 0.08394 0.10977 0.11396 0.11547 0.12213 0.12724 0.12869 0.13538 0.14342 0.15173 0.15973 0.16637 0.16992 0.17135 0.17474 0.18125 0.18408 0.18489 0.19163 0.19445 0.19991 0.20096 0.20663 0.20714 0.21127 0.21567 0.21819 0.22112 0.22321 0.22871 0.22978 0.23391 0.23514 0.23881 0.24118 0.24506 0.24623 0.24797 0.25285 0.25653 0.26169 0.26351 0.26797 0.26986 0.27778 0.28317 0.28732 0.29433 0.29485 0.29694 0.30323 0.30821 0.31291 0.31861 0.32096 0.32347 0.32641 0.32698 0.33387 0.33851 0.34105 0.34270 0.34824 0.35155 0.35710 0.35994 0.36147 0.37342 0.37605 0.38506 0.38847 0.38981 0.39340 0.40310 0.41147 0.41533 0.41901 0.42333 0.42850 0.43083 0.43300 0.43656 0.44832 0.45506 0.46486 0.46537 0.47377 0.47865 0.48579 0.48689 0.49296 0.49478 0.49774 0.50067 0.50184 0.50546 0.50868 0.51242 0.51665 0.52205 0.52511 0.53125 0.53387 0.53551 0.53879 0.54953 0.55693 0.56048 0.56393 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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">0.006716 -0.348537 -0.424269 0.339766 -0.454445 0.135230 -0.000022 -0.044154 0.035445 -0.044097 -0.085390 0.018779 0.047418 0.001853 -0.043939 0.052769 0.027395 0.005642 -0.000865 -0.037030 0.032905 -0.083196 -0.081125 -0.048590 0.029454 -0.017004 0.029110 0.029111 0.028528 0.042257 0.338884 -0.344164 -0.347378 0.135545 0.045852 0.058602 0.052108 -0.097703 -0.109647 -0.143679 -0.160337 -0.073316 0.089641 0.063958 0.066104 0.064413 0.091514 0.069236 0.072887 0.079070 0.131339 0.056815 0.070380 0.056397 0.086798 0.061194 0.070397 0.078136 0.096418 0.067278 0.074904 0.073570 -0.359735 0.034687 0.029486 0.024198 0.026581 -0.004831 0.046188 0.030119 0.039626 -0.010673 0.035596 0.034709 0.049119</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">-1.15513675e+00 -1.66618318e+00 4.72651407e+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">-2.9361 -4.2350 12.0136</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">13.0722</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-218.0966 -231.8446 -242.3485</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.3605 -3.2547 -6.5963</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.6666 -1.0814 -11.5853 9.3605 -3.2547 -6.5963</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-97.9419 -90.2143 138.3043 -13.6271 -46.8399 42.0327 -101.4830 16.1773 50.6689 17.4113</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13922.4215 -5552.8631 -4147.0969 153.0334 75.7509 215.0058 42.5408 -13.1549 -89.2128 -3180.2638 -3214.2105 -1658.8323 116.4292 -5.4460 -3.5652</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a41 a51" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a55" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a46" 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 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a58" 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 a68" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a72 a75" order="S"/>
                  <bond atomRefs2="a72 a74" 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/C18H12NO2.C10H15.C5H9O2.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;/h2-10H,1H3;1-5H3;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)34(27(36)37-9)23-18-16-21-14-13-19-11-10-12-20-15-17-22(23)25(21)24(19)20/h10-18H,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)(6,7);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19-1,20.1;6.3,7.3,8.3,9.3,10.3;4.3,6.1,7-1;/rA:75nRhO1OC3NC3C3C3C3C3C3HC3C3C3HHC3C3C3HC3C3C3HC3HHHHC3O1OCHHHCCCCCCHHHCHHHCHHHCHHHCHHHCCHHHCHHHCHHH/rB:;s1;s2s3;s1;s5;s6;s6;s7;s7;s8;s8;s9;s9s11;s10;s10;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:-1.193,-.3115,.6396;-1.731,2.6347,-.2856;-2.6485,.6152,-.5056;-2.6141,1.8833,-.7004;-.3335,-1.1273,-1.0882;1.0573,-1.2475,-1.1388;1.8839,-.1245,-.8777;1.6698,-2.4984,-1.3459;3.2923,-.3021,-.7457;1.3474,1.2029,-.7064;3.0425,-2.6596,-1.2618;1.0399,-3.3623,-1.5611;4.1275,.8086,-.3912;3.8811,-1.5806,-.9436;2.1363,2.2546,-.368;.2776,1.3771,-.8578;3.4821,-3.6483,-1.4186;3.5566,2.0963,-.1814;5.5333,.627,-.2369;5.3051,-1.7327,-.7969;1.7002,3.2495,-.2473;4.3874,3.1663,.1815;6.3289,1.7247,.1255;6.0954,-.6824,-.4578;5.7389,-2.7228,-.9602;5.7593,2.9783,.3338;3.9451,4.153,.3403;7.4063,1.5837,.2428;7.1746,-.8111,-.3437;6.3941,3.8216,.6159;-1.0896,-1.8533,-1.9512;-.764,-2.2818,-3.0445;-2.3247,-2.0691,-1.4458;-3.2872,-2.6145,-2.3223;-3.0582,-3.663,-2.5689;-4.2487,-2.5643,-1.7957;-3.3512,-2.0395,-3.2579;-2.1468,-.0407,2.5393;-.7771,.3254,2.6422;-2.1865,-1.4115,2.0777;.0483,-.8306,2.3089;-.8204,-1.905,1.9849;-3.3378,.8252,2.7838;-4.1259,.6267,2.0455;-3.7511,.6289,3.7855;-3.0773,1.8895,2.7221;-.2251,1.6588,3.0101;-.9962,2.4379,2.9988;.2066,1.6076,4.0225;.5796,1.951,2.3201;1.5395,-.8594,2.3618;1.9682,.0994,2.041;1.8688,-1.0477,3.3961;1.9504,-1.6502,1.721;-.439,-3.2867,1.5741;.6165,-3.341,1.2796;-.6009,-3.9812,2.4133;-1.0533,-3.6275,.7293;-3.4118,-2.2166,1.8177;-3.2327,-2.9672,1.0375;-3.7068,-2.7404,2.7416;-4.2497,-1.581,1.5035;-3.8055,2.424,-1.5184;-3.6155,3.9145,-1.8012;-2.6947,4.096,-2.3756;-4.4658,4.3044,-2.3838;-3.5437,4.4932,-.8687;-3.8911,1.6437,-2.8377;-4.0425,.5711,-2.6513;-4.7296,2.013,-3.4503;-2.9662,1.7577,-3.426;-5.0851,2.2036,-.6969;-5.0284,2.7229,.2736;-5.9616,2.5963,-1.2376;-5.2536,1.1338,-.5044;/R:/0/N:64,68,72,43,47,59,51,55,34,26,23,22,24,20,15,11,10,8,19,18,14,7,6,13,9,4,31,63,38,39,40,41,42,5,2,32,33,3,1/E:(1,2,3)(4,5,6,7,8)(29,30,31,32,33)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,35.1,36.1,39.7</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-174930.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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">1 1 1 1 1 1 1 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="83">3 5 38 39 40 41 42 4 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="83">2.0709 2.0951 2.1429 2.1421 2.0653 2.1441 2.1185 1.2314 1.2835 1.543 1.3969 1.3578 1.4186 1.4081 1.4257 1.4419 1.3848 1.0906 1.4342 1.4214 1.3575 1.0944 1.4031 1.0933 1.4241 1.4259 1.4396 1.4413 1.093 1.4024 1.4033 1.4419 1.3575 1.0933 1.3931 1.0929 1.3925 1.093 1.0929 1.0926 1.2185 1.3518 1.4115 1.1012 1.0973 1.1001 1.4215 1.447 1.4927 1.459 1.4893 1.4555 1.489 1.4191 1.4924 1.4911 1.0981 1.1012 1.0974 1.0963 1.1017 1.0996 1.0981 1.1018 1.0976 1.0972 1.1013 1.0987 1.0974 1.1022 1.0976 1.529 1.5351 1.5365 1.1003 1.102 1.0998 1.0992 1.1022 1.102 1.1022 1.1022 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="155">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="155">3 3 3 3 3 3 5 5 5 5 5 38 38 39 39 40 1 2 2 3 1 1 6 5 5 7 6 6 9 6 6 11 7 7 13 7 7 15 8 8 14 9 9 18 9 9 11 10 10 18 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="155">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 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="155">5 38 39 40 41 42 38 39 40 41 42 41 42 40 42 41 4 3 63 63 6 31 31 7 8 8 9 10 10 11 12 12 13 14 14 15 16 16 14 17 17 18 19 19 11 20 20 18 21 21 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="155">90.372 96.9434 121.3584 106.5756 161.0512 144.2283 164.3424 143.81 124.3475 108.0771 99.1302 66.2999 67.0668 66.4714 66.1607 66.8835 120.4725 124.8261 121.2257 113.9479 118.152 120.2618 119.037 120.3525 120.9891 118.4788 119.607 122.2647 118.1114 121.7157 118.7842 119.4917 120.1094 120.553 119.3311 121.7783 119.589 118.6314 121.1109 119.6803 119.1878 120.221 120.1467 119.6306 118.4081 119.3759 122.2115 121.3245 120.0589 118.6094 118.3721 119.3785 122.2448 119.1615 118.908 121.9305 121.3059 118.2287 120.4643 120.5782 119.1241 120.2973 120.7265 119.0591 120.2145 120.9256 118.4168 120.6575 120.5237 119.7473 119.7286 127.5549 110.8815 121.5636 116.9067 111.4171 106.368 111.4555 109.4682 108.6254 109.467 125.0053 107.0721 127.4125 125.4426 124.6889 108.9362 127.2739 123.7866 124.2112 108.4048 126.1976 125.3038 127.6414 107.7984 124.9207 127.2407 124.5437 107.6582 124.8784 127.4329 110.9576 110.1864 111.3461 108.0574 107.9296 108.2485 111.8995 109.3098 110.7399 108.5496 108.6284 107.5934 111.2827 109.5871 111.5471 107.863 108.1986 108.2406 111.4623 109.6836 110.8696 108.3463 108.4283 107.9472 111.0849 109.3171 111.4092 108.3294 108.491 108.1124 110.1038 108.6988 108.02 110.0872 110.0083 109.8843 111.1803 110.2945 111.3562 108.1405 107.5309 108.2092 110.9723 110.4749 111.061 108.4445 107.8837 107.8898 111.1233 110.4241 111.1386 107.7604 108.1747 108.0927</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="155">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="227">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="227">5 38 39 40 41 42 3 3 38 38 39 39 40 40 41 41 42 42 3 5 41 42 3 5 40 42 3 5 39 41 3 5 38 40 3 5 38 39 1 1 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 9 9 6 6 12 12 7 7 14 14 7 7 13 13 7 7 16 16 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="227">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 3 3 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 8 8 8 8 9 9 9 9 9 9 9 9 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="227">3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 4 4 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 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 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="227">4 4 4 4 4 4 6 31 6 31 6 31 6 31 6 31 6 31 43 43 43 43 47 47 47 47 59 59 59 59 51 51 51 51 55 55 55 55 2 63 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 15 16 15 16 14 17 14 17 18 19 18 19 11 20 11 20 18 21 18 21 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="227">-106.5355 87.3405 55.1043 127.2635 60.4985 147.1762 144.2111 -54.063 -97.6833 64.0426 -8.6894 153.0364 -105.3031 56.4228 -31.3933 130.3326 -70.4202 91.3056 -10.6354 -127.9402 160.1502 -157.3523 -64.742 83.0193 -160.4256 154.9503 41.5242 -60.6925 159.0785 -157.4072 -126.4718 39.8767 -155.7797 160.2734 87.8553 -15.6962 156.5891 -161.0472 2.5162 -177.2711 5.0993 125.7629 -115.0477 -175.105 -54.4414 64.7481 -52.8593 122.1973 145.1861 -39.7572 172.7489 -7.2099 -25.6853 154.3559 171.1292 -7.3432 -4.0499 177.4776 -173.2277 5.718 1.9195 -179.1348 -175.7122 3.354 2.8234 -178.1104 175.4809 -4.9302 -3.0134 176.5755 1.043 179.3657 -177.8954 0.4273 -0.584 178.9396 -179.6616 -0.138 -0.4208 -179.665 178.6526 -0.5916 0.8715 179.8833 -178.7212 0.2906 -1.784 177.4376 179.8852 -0.8932 -1.5717 179.1882 178.9022 -0.3378 -179.2708 0.6934 0.2556 -179.7802 0.7829 -179.5799 -178.4314 1.2058 1.4504 -179.3326 -177.5754 1.6416 0.1459 179.9283 -179.0635 0.7189 0.0201 -179.967 -179.9429 0.07 -0.5205 179.6123 179.4427 -0.4245 -0.2186 179.6456 -179.8477 0.0165 0.1318 179.9372 -179.648 0.1573 -0.2163 179.9783 179.7706 -0.0348 169.7119 -10.2498 69.7731 -170.9959 -51.745 -2.7122 176.6414 -179.7189 -0.3653 3.7022 -179.6829 -179.216 -2.601 48.7162 168.351 -71.5239 140.1559 -100.2092 19.9159 -36.3313 83.3035 -156.5714 0.6916 -177.1385 -178.6895 3.4804 78.8741 -160.8505 -42.4813 -12.2987 107.9767 -133.6541 166.9657 -72.7589 45.6102 -3.3038 178.5794 -179.9566 1.9265 57.7723 177.2644 -63.3107 150.895 -89.6129 29.8119 -33.0415 86.4507 -154.1245 1.6096 179.6641 179.3746 -2.5709 53.9267 173.1372 -67.0149 -36.7831 82.4274 -157.7247 145.8124 -94.977 24.8708 77.0694 -162.9411 -43.8219 162.3696 -77.6408 41.4784 -15.3704 104.6191 -136.2617 60.1535 -179.8932 -59.7388 -59.6719 60.2815 -179.5641 179.0914 -60.9552 59.1992 60.1512 -179.5305 -59.8502 -179.1749 -58.8566 60.8237 -57.8641 62.4542 -177.8655 59.295 178.8203 -61.2278 -60.9119 58.6133 178.5652 177.73 -62.7447 57.2071</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="227">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="219">0.00021 0.00071 0.00080 0.00118 0.00148 0.00194 0.00221 0.00229 0.00308 0.00350 0.00381 0.00430 0.00600 0.00610 0.01134 0.01218 0.01246 0.01335 0.01380 0.01466 0.01551 0.01572 0.01612 0.01710 0.01805 0.01868 0.01897 0.01966 0.02094 0.02119 0.02138 0.02288 0.02341 0.02372 0.02393 0.02451 0.02526 0.02543 0.02554 0.02579 0.02690 0.02729 0.02785 0.02818 0.02951 0.02997 0.03147 0.03165 0.03516 0.03675 0.03917 0.04089 0.04112 0.04129 0.04153 0.04185 0.04212 0.04226 0.04259 0.04263 0.04302 0.04350 0.04383 0.04406 0.04461 0.04494 0.04540 0.04555 0.04601 0.04657 0.04843 0.05239 0.05267 0.05963 0.06153 0.06705 0.07652 0.08209 0.08309 0.08347 0.08579 0.09461 0.10752 0.10944 0.11184 0.11390 0.11600 0.11744 0.11825 0.11836 0.12020 0.12075 0.12149 0.12156 0.12182 0.12193 0.12281 0.12318 0.12423 0.12448 0.12653 0.12880 0.13254 0.13695 0.13784 0.14124 0.14226 0.14416 0.14472 0.14498 0.14548 0.14695 0.14848 0.15014 0.15067 0.15228 0.15293 0.15554 0.17229 0.17384 0.17424 0.17767 0.17931 0.18129 0.18591 0.19202 0.19272 0.19391 0.19672 0.19771 0.19923 0.20027 0.20356 0.20678 0.20925 0.21056 0.21793 0.23554 0.23892 0.25677 0.26042 0.26118 0.26410 0.26534 0.26846 0.28831 0.28930 0.29130 0.29582 0.29869 0.30739 0.31312 0.31395 0.31883 0.32107 0.32636 0.33844 0.33907 0.33927 0.33978 0.33982 0.34039 0.34100 0.34104 0.34158 0.34199 0.34202 0.34525 0.34586 0.34637 0.34685 0.34779 0.34796 0.34803 0.34875 0.34972 0.35024 0.35034 0.35112 0.35193 0.35286 0.35294 0.35335 0.35381 0.35454 0.35495 0.35587 0.35703 0.36047 0.36141 0.36175 0.36250 0.36279 0.36312 0.36361 0.36486 0.36811 0.37069 0.38673 0.39045 0.39486 0.39739 0.40251 0.42470 0.43284 0.46358 0.46614 0.47265 0.48138 0.49157 0.50782 0.51246 0.53849 0.54762 0.55041 0.55646 0.85948 0.86111 0.89521</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 80.22 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00189342 0.00000938 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000906 0.00000002 0.00000002</array>
                     </list>
                  </module>
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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">0.000012 0.000002 0.021547 0.001893</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.337567e-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">-0.0875696359</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">0.1440241 0.0713455 0.0659576</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= 809 809 810 810 810 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">-1743.98535768196</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1743.98535768</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">1.656209531415e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.416244280260e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.694259816292e+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= 2.92D+02 8.55D+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= 3.96D+01 1.10D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  2 Test12= 9.03D-14 1.00D-09 XBig12= 1.78D+00 1.54D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  3 Test12= 9.03D-14 1.00D-09 XBig12= 3.50D-02 1.83D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  4 Test12= 9.03D-14 1.00D-09 XBig12= 3.62D-04 1.52D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  5 Test12= 9.03D-14 1.00D-09 XBig12= 2.69D-06 1.04D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">202 vectors produced by pass  6 Test12= 9.03D-14 1.00D-09 XBig12= 1.59D-08 8.99D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">86 vectors produced by pass  7 Test12= 9.03D-14 1.00D-09 XBig12= 8.62D-11 5.99D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">14 vectors produced by pass  8 Test12= 9.03D-14 1.00D-09 XBig12= 4.55D-13 4.62D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">7 vectors produced by pass  9 Test12= 9.03D-14 1.00D-09 XBig12= 3.58D-15 3.55D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 10 Test12= 9.03D-14 1.00D-09 XBig12= 2.61D-15 3.53D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 11 Test12= 9.03D-14 1.00D-09 XBig12= 2.36D-15 2.13D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 12 Test12= 9.03D-14 1.00D-09 XBig12= 1.61D-15 2.91D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 13 Test12= 9.03D-14 1.00D-09 XBig12= 8.93D-16 2.00D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 14 Test12= 9.03D-14 1.00D-09 XBig12= 1.04D-15 2.08D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 15 Test12= 9.03D-14 1.00D-09 XBig12= 1.43D-15 2.54D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 16 Test12= 9.03D-14 1.00D-09 XBig12= 5.44D-16 1.58D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 17 Test12= 9.03D-14 1.00D-09 XBig12= 2.42D-16 1.71D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 18 Test12= 9.03D-14 1.00D-09 XBig12= 2.31D-16 1.04D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 19 Test12= 9.03D-14 1.00D-09 XBig12= 2.80D-16 1.51D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 20 Test12= 9.03D-14 1.00D-09 XBig12= 3.04D-16 1.31D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 21 Test12= 9.03D-14 1.00D-09 XBig12= 2.75D-16 1.47D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 22 Test12= 9.03D-14 1.00D-09 XBig12= 2.68D-16 1.29D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 23 Test12= 9.03D-14 1.00D-09 XBig12= 2.78D-16 1.31D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 24 Test12= 9.03D-14 1.00D-09 XBig12= 2.80D-16 1.25D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 25 Test12= 9.03D-14 1.00D-09 XBig12= 2.68D-16 1.25D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 26 Test12= 9.03D-14 1.00D-09 XBig12= 3.04D-16 1.17D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 27 Test12= 9.03D-14 1.00D-09 XBig12= 2.60D-16 1.17D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 28 Test12= 9.03D-14 1.00D-09 XBig12= 2.74D-16 1.65D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 29 Test12= 9.03D-14 1.00D-09 XBig12= 2.50D-16 1.11D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 30 Test12= 9.03D-14 1.00D-09 XBig12= 2.82D-16 1.00D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 31 Test12= 9.03D-14 1.00D-09 XBig12= 2.64D-16 1.04D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 32 Test12= 9.03D-14 1.00D-09 XBig12= 2.55D-16 1.33D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 33 Test12= 9.03D-14 1.00D-09 XBig12= 2.52D-16 1.22D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 4.26D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1709 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      602.38 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">735.426 71.911 648.096 30.357 64.509 423.632</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">546.666 43.767 528.423 29.102 48.079 382.672</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">PT146279.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-27T06:08:51.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="145">-19.27877 -19.22664 -19.20930 -19.20164 -14.42859 -10.42086 -10.38148 -10.35391 -10.35284 -10.34951 -10.34418 -10.34113 -10.33815 -10.33515 -10.31087 -10.31057 -10.31016 -10.31003 -10.30472 -10.30436 -10.30355 -10.30344 -10.30308 -10.30270 -10.30163 -10.30143 -10.30136 -10.30132 -10.29997 -10.29973 -10.29970 -10.29936 -10.29872 -10.29554 -10.29451 -10.27906 -10.27529 -10.27245 -3.37797 -2.14840 -2.11613 -2.11503 -1.18263 -1.13111 -1.08125 -1.03657 -1.02481 -1.00115 -0.97985 -0.93753 -0.92029 -0.89796 -0.89589 -0.89301 -0.88481 -0.85417 -0.83699 -0.82239 -0.82158 -0.81962 -0.81877 -0.80912 -0.77962 -0.76332 -0.75874 -0.73588 -0.72895 -0.71930 -0.71169 -0.71033 -0.69616 -0.68168 -0.65131 -0.62997 -0.62939 -0.62798 -0.61243 -0.60023 -0.59642 -0.58454 -0.58319 -0.57394 -0.56811 -0.56269 -0.55996 -0.54923 -0.54581 -0.53359 -0.52962 -0.52720 -0.52613 -0.52539 -0.52328 -0.52260 -0.51988 -0.51917 -0.51063 -0.50719 -0.50034 -0.49729 -0.49396 -0.49287 -0.48967 -0.48864 -0.48557 -0.48451 -0.48313 -0.47780 -0.47768 -0.47312 -0.46742 -0.46679 -0.46163 -0.45715 -0.45318 -0.45018 -0.44829 -0.44553 -0.44450 -0.44127 -0.43936 -0.43421 -0.43136 -0.42803 -0.42119 -0.41025 -0.40011 -0.39818 -0.39730 -0.39208 -0.38303 -0.37738 -0.37564 -0.36875 -0.36255 -0.35527 -0.34780 -0.33764 -0.33035 -0.32457 -0.32301 -0.31323 -0.30742 -0.29494 -0.24889</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="623">-0.02194 -0.00173 0.02997 0.03604 0.05986 0.08394 0.10977 0.11396 0.11547 0.12213 0.12724 0.12869 0.13538 0.14342 0.15173 0.15973 0.16637 0.16992 0.17135 0.17474 0.18125 0.18408 0.18489 0.19163 0.19445 0.19991 0.20096 0.20663 0.20714 0.21127 0.21567 0.21819 0.22112 0.22321 0.22871 0.22978 0.23391 0.23514 0.23881 0.24118 0.24506 0.24623 0.24797 0.25285 0.25653 0.26169 0.26351 0.26797 0.26986 0.27778 0.28317 0.28732 0.29433 0.29485 0.29694 0.30323 0.30821 0.31291 0.31861 0.32096 0.32347 0.32641 0.32698 0.33387 0.33851 0.34105 0.34270 0.34824 0.35155 0.35710 0.35994 0.36147 0.37342 0.37605 0.38506 0.38847 0.38981 0.39340 0.40310 0.41147 0.41533 0.41901 0.42333 0.42850 0.43083 0.43300 0.43656 0.44832 0.45506 0.46486 0.46537 0.47377 0.47865 0.48579 0.48689 0.49296 0.49478 0.49774 0.50067 0.50184 0.50546 0.50868 0.51242 0.51665 0.52205 0.52511 0.53125 0.53387 0.53551 0.53879 0.54953 0.55693 0.56048 0.56393 0.56820 0.57137 0.57768 0.58270 0.58450 0.58656 0.58970 0.59673 0.59708 0.60590 0.60967 0.61821 0.62192 0.62952 0.63378 0.63443 0.63815 0.64312 0.64584 0.65118 0.65764 0.66027 0.66255 0.66630 0.67304 0.67768 0.68105 0.68522 0.69091 0.69398 0.69840 0.70065 0.70379 0.70732 0.71192 0.71755 0.72129 0.72548 0.72834 0.72904 0.73117 0.73442 0.73645 0.74137 0.74295 0.74379 0.74653 0.74821 0.74944 0.75403 0.75736 0.75858 0.76123 0.76390 0.76471 0.76851 0.77003 0.77106 0.77220 0.77555 0.77790 0.77862 0.78123 0.78580 0.78780 0.78900 0.79236 0.79618 0.79828 0.80042 0.80454 0.80599 0.80792 0.80916 0.81531 0.81915 0.82181 0.82447 0.82809 0.82971 0.83426 0.83681 0.83931 0.84085 0.84706 0.84864 0.85286 0.85592 0.85928 0.86498 0.87219 0.87275 0.87804 0.88271 0.88970 0.89151 0.89323 0.89882 0.90369 0.91214 0.91620 0.91718 0.92088 0.92958 0.93123 0.93855 0.94350 0.94948 0.95199 0.96247 0.96415 0.96476 0.97566 0.98055 0.98786 0.99391 0.99829 1.00622 1.02556 1.03375 1.04099 1.04514 1.05544 1.06065 1.07800 1.09022 1.10722 1.11007 1.11462 1.12224 1.13684 1.13963 1.14506 1.15538 1.16157 1.17011 1.17877 1.18345 1.19096 1.19303 1.20760 1.21349 1.21589 1.22254 1.23203 1.23718 1.24529 1.24953 1.25294 1.26004 1.26309 1.27643 1.28009 1.28739 1.29270 1.30020 1.30400 1.30861 1.31292 1.32133 1.32359 1.32966 1.33482 1.33893 1.34291 1.34664 1.35167 1.35770 1.36274 1.36941 1.37971 1.38175 1.38567 1.39388 1.40686 1.41508 1.41840 1.42738 1.43864 1.43942 1.44575 1.45260 1.45909 1.46018 1.47142 1.48293 1.48333 1.49078 1.49887 1.50954 1.52619 1.52934 1.53406 1.53626 1.54883 1.56567 1.57362 1.57449 1.57818 1.58587 1.59683 1.60991 1.61221 1.61722 1.61960 1.62468 1.62880 1.63487 1.63648 1.63841 1.64414 1.64631 1.64901 1.65070 1.65763 1.66694 1.68268 1.68390 1.68827 1.68997 1.69684 1.70781 1.71692 1.72415 1.73187 1.73808 1.74139 1.75268 1.75535 1.75957 1.76313 1.76861 1.77262 1.78191 1.78255 1.78927 1.80359 1.80841 1.81030 1.81180 1.81925 1.82535 1.82759 1.82873 1.83566 1.83782 1.84056 1.84448 1.84776 1.84795 1.84957 1.85687 1.85770 1.86382 1.86711 1.86814 1.87199 1.87563 1.87854 1.88021 1.88392 1.88615 1.88912 1.89417 1.89758 1.90525 1.90602 1.91066 1.91418 1.91453 1.92334 1.92436 1.92870 1.93647 1.93809 1.94323 1.95113 1.95356 1.95610 1.96403 1.96558 1.96867 1.97134 1.97827 1.98102 1.98452 1.99053 1.99350 1.99780 2.00282 2.00600 2.01120 2.01958 2.02241 2.02623 2.03266 2.03528 2.04223 2.04546 2.05571 2.06268 2.06563 2.06777 2.07335 2.07756 2.08234 2.09212 2.09512 2.10146 2.10217 2.11106 2.11387 2.11842 2.12424 2.13147 2.13897 2.14189 2.14472 2.14741 2.15278 2.16063 2.16313 2.17013 2.17622 2.17899 2.18304 2.19366 2.19934 2.20616 2.20939 2.22211 2.22495 2.23479 2.24302 2.24840 2.25235 2.26487 2.27399 2.28449 2.28977 2.29286 2.29531 2.30057 2.30711 2.31068 2.31338 2.31730 2.32192 2.32362 2.32950 2.33226 2.34245 2.34726 2.36255 2.36464 2.36977 2.37445 2.38079 2.39686 2.40631 2.40997 2.41584 2.41880 2.42801 2.43529 2.44175 2.44980 2.45374 2.46263 2.47148 2.47748 2.48821 2.49536 2.49937 2.50202 2.50556 2.50935 2.51535 2.52233 2.52571 2.52935 2.53629 2.54954 2.55326 2.56364 2.57277 2.58182 2.58916 2.59147 2.60224 2.61539 2.61721 2.62991 2.64085 2.65088 2.65959 2.68550 2.69769 2.70255 2.70687 2.71112 2.71858 2.72719 2.72935 2.73791 2.74209 2.74744 2.75305 2.75681 2.76845 2.77240 2.77699 2.78102 2.78279 2.78893 2.79363 2.80218 2.80278 2.80575 2.81462 2.82652 2.83930 2.84064 2.84873 2.86130 2.86547 2.87096 2.87439 2.87708 2.87848 2.89118 2.91434 2.92807 2.92901 2.93657 2.95445 2.95852 2.96258 2.97128 2.98555 2.99503 3.00803 3.01348 3.02182 3.02617 3.03088 3.03420 3.03921 3.04157 3.04662 3.05091 3.05485 3.06129 3.06261 3.06808 3.07664 3.07791 3.08241 3.09453 3.10019 3.11216 3.11373 3.12306 3.12745 3.13549 3.13889 3.14575 3.15672 3.17802 3.18892 3.19156 3.23373 3.24102 3.24785 3.28563 3.29160 3.30201 3.32013 3.34723 3.36462 3.37773 3.48583 3.53841 3.56841 3.61621 3.68191 3.75962 3.76272 3.79882 3.83749 3.84646 4.15651 4.16726 4.19871 4.31400 4.32065 4.38405 4.40072 4.43791 4.45434 4.45985 4.49242 4.49926 4.50862 4.51765 4.56896 4.61444 30.75087 102.13902</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">0.006716 -0.348537 -0.424270 0.339766 -0.454445 0.135230 -0.000022 -0.044154 0.035444 -0.044097 -0.085390 0.018779 0.047418 0.001853 -0.043939 0.052769 0.027395 0.005642 -0.000865 -0.037030 0.032905 -0.083196 -0.081125 -0.048590 0.029454 -0.017004 0.029110 0.029111 0.028528 0.042257 0.338884 -0.344164 -0.347378 0.135545 0.045852 0.058602 0.052108 -0.097703 -0.109647 -0.143679 -0.160337 -0.073315 0.089641 0.063958 0.066104 0.064413 0.091514 0.069236 0.072887 0.079070 0.131338 0.056815 0.070380 0.056397 0.086798 0.061194 0.070397 0.078136 0.096418 0.067278 0.074904 0.073570 -0.359735 0.034687 0.029486 0.024198 0.026581 -0.004831 0.046188 0.030119 0.039626 -0.010673 0.035596 0.034709 0.049119</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">0.006716 -0.348537 -0.424270 0.339766 -0.454445 0.135230 -0.000022 -0.025376 0.035444 0.008672 -0.057995 0.047418 0.001853 -0.011035 0.005642 -0.000865 -0.007577 -0.054086 -0.052013 -0.020062 0.025254 0.338884 -0.344164 -0.347378 0.292108 -0.097703 -0.109647 -0.143679 -0.160337 -0.073315 0.284116 0.312706 0.314931 0.296525 0.312170 -0.359735 0.114952 0.111103 0.108751</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">-1.15513540e+00 -1.66618162e+00 4.72651582e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.35425812e+02 7.19113258e+01 6.48095696e+02 3.03566430e+01 6.45086468e+01 4.23631838e+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">-10.9774 -0.0005 0.0002 0.0004 13.3359 20.7462 27.3108 29.5082 32.4782</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">24.0821 28.4604 31.5671 34.3355 39.4208 41.2508 53.7764 65.0355 69.1455 71.2031 78.2321 88.3564 118.2048 120.2484 124.5494 129.0727 137.4119 139.7085 145.2147 151.6075 158.1851 163.5390 169.6026 177.7685 185.4562 193.0533 206.0073 220.3022 222.0338 227.0514 239.1072 249.8500 260.2061 266.8740 278.6452 285.9623 292.7304 294.8856 300.2994 304.8326 314.9362 320.2894 330.5431 339.9218 359.5901 367.6352 384.4085 393.4948 422.0106 431.9007 452.2036 457.4084 466.8898 474.3182 485.9257 508.4995 521.9476 532.9412 542.0602 543.3275 544.8501 566.4219 570.5384 576.6600 581.4014 584.9228 607.8594 624.5338 639.9247 649.8629 653.4900 656.0187 706.7655 725.8782 742.7185 765.9117 784.0532 789.5668 796.4454 800.6766 821.7339 822.7975 825.7808 830.1689 833.1413 851.3658 879.8392 901.6072 916.6488 931.1792 940.8195 951.2524 952.1957 953.6208 963.2447 966.1519 974.3550 1000.1630 1002.4439 1025.7069 1029.3522 1029.7461 1032.8618 1033.3322 1038.6974 1040.5130 1042.7476 1050.9053 1052.9923 1081.7289 1092.9722 1095.1985 1099.2574 1120.3054 1122.8528 1129.9619 1156.5522 1168.8499 1189.5765 1192.5396 1193.6363 1195.6224 1202.6008 1225.1257 1230.5291 1247.9691 1250.8830 1252.6944 1265.5075 1269.4717 1287.0083 1304.7836 1340.7938 1356.3035 1375.0015 1378.5899 1380.4895 1381.4763 1383.7304 1392.7616 1395.4158 1395.5820 1397.3014 1419.7488 1423.7333 1424.6107 1426.0035 1432.0493 1434.0775 1438.5579 1440.7006 1442.4011 1443.4807 1444.6189 1447.8176 1450.1358 1453.7680 1454.5052 1456.2075 1457.0380 1459.4548 1461.3688 1465.0825 1468.5865 1472.2155 1481.0779 1482.9335 1487.2632 1495.8735 1498.8671 1507.5343 1522.0431 1548.5253 1565.6043 1574.2852 1581.3826 1622.6105 1672.5955 1686.1495 1692.9361 1727.2842 1734.0131 1794.2561 3038.6185 3041.4293 3049.2421 3054.7583 3060.7562 3061.5935 3062.0285 3064.0605 3064.7809 3129.0172 3130.1244 3141.3168 3150.3676 3150.9517 3151.4038 3155.7831 3156.0815 3158.1618 3158.2263 3158.8880 3159.9201 3186.4689 3187.0111 3187.6621 3189.0627 3193.6359 3196.5496 3197.5821 3200.1097 3201.0921 3201.9128 3206.3786 3213.9367 3214.9385 3222.5089 3233.3511</array>
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                  <bond atomRefs2="a42 a55" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a46" 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 a57" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
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                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a72 a75" order="S"/>
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               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">577.2628999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H12NO2.C10H15.C5H9O2.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;/h2-10H,1H3;1-5H3;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)34(27(36)37-9)23-18-16-21-14-13-19-11-10-12-20-15-17-22(23)25(21)24(19)20/h10-18H,1-9H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
