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            <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">/ichec/packages/gaussian/09e01/l1.exe "/localscratch/505222/Gau-96628.inp" -scrdir="/localscratch/505222/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=TS-conformerb.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=40</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=100GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(modredundant, calcfc, ts, noeigentest) wb97xd/gen guess=read p</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,14=-1,18=120,26=3,38=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=1,71=2,74=-58,116=-2,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1/2</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">7/10=1,18=20,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,14=-1,18=20,26=3/3(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=1,71=1,74=-58,82=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=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,11=1,14=-1,18=20,26=3/3(-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>
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                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">TS-conformerb. Continuation</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="152">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="152">103 75 75 12 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 12 12 12 12 12 19 12 19 12 35 35 19 16 197 75 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 75 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1</array>
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="152">1 3 3 0 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 0 0 0 0 0 1 0 1 0 3 3 1 0 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
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                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /ichec/packages/gaussian/09e01/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="166">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 R157 R158 R159 R160 R161 R162 R163 R164 R165 R166</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="166">1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 7 7 9 9 11 11 13 15 15 16 16 18 18 20 20 22 22 24 26 26 27 27 29 29 31 31 33 33 35 37 37 38 38 39 40 40 42 42 44 44 46 48 48 49 49 51 51 53 53 55 55 57 59 59 60 60 62 62 64 64 66 66 68 70 71 71 71 72 72 73 73 74 74 76 76 78 83 83 84 84 84 85 86 86 87 87 88 88 89 89 90 90 91 92 92 93 93 94 94 95 95 96 96 97 98 98 99 99 100 100 101 101 102 102 103 119 119 119 120 120 121 121 122 122 123 123 125 125 127 131 131 132 132 133 133 134 134 136 136 138 142 142 143 143 144 144 145 145 147 147 149</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="166">2 3 70 71 83 4 15 26 37 48 59 5 13 6 7 8 9 10 11 12 13 14 16 24 17 18 19 20 21 22 23 24 25 27 35 28 29 30 31 32 33 34 35 36 38 46 39 40 85 41 42 43 44 45 46 47 49 57 50 51 52 53 54 55 56 57 58 60 68 61 62 63 64 65 66 67 68 69 82 72 73 83 74 75 76 77 78 79 78 80 81 84 119 86 92 98 137 87 91 88 104 89 105 90 106 91 107 108 93 97 94 109 95 110 96 111 97 112 113 99 103 100 114 101 115 102 116 103 117 118 120 131 142 121 122 123 124 125 126 127 128 127 129 130 132 133 134 135 136 137 138 139 138 140 141 143 144 145 146 147 148 149 150 149 151 152</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="166">2.482 2.4804 1.8274 2.3859 2.7968 1.9496 1.9364 1.9457 1.9471 1.9479 1.9273 1.3996 1.3948 1.0844 1.3899 1.0854 1.3923 1.0854 1.3897 1.0846 1.3929 1.0839 1.3945 1.3982 1.0862 1.3924 1.0851 1.391 1.0857 1.394 1.0855 1.3904 1.0863 1.3953 1.396 1.083 1.3893 1.0839 1.3904 1.0856 1.3931 1.0856 1.3923 1.0846 1.3978 1.3951 1.0889 1.3901 2.4554 1.0856 1.393 1.0859 1.3902 1.0856 1.3934 1.0839 1.4008 1.3934 1.0869 1.3897 1.0857 1.3944 1.0857 1.3909 1.0856 1.3943 1.0853 1.3931 1.3975 1.0846 1.3923 1.0854 1.3909 1.0859 1.394 1.0856 1.3899 1.0868 1.1553 1.3947 1.4028 2.2441 1.395 1.3443 1.3897 1.3366 1.3849 1.7293 1.3906 1.7242 1.3311 2.728 2.506 1.9324 1.9398 1.9347 2.4819 1.3986 1.3949 1.3901 1.0873 1.3928 1.0851 1.3928 1.0854 1.3934 1.0854 1.0858 1.3957 1.3995 1.3934 1.0855 1.3924 1.0859 1.3926 1.0856 1.3904 1.0852 1.085 1.3956 1.3968 1.3921 1.0852 1.3938 1.0857 1.3929 1.0856 1.3904 1.0851 1.0822 1.923 1.9422 1.9499 1.3917 1.3931 1.3922 1.0854 1.3902 1.0835 1.3934 1.0855 1.3931 1.0856 1.086 1.3968 1.3976 1.393 1.0853 1.3918 1.0857 1.3937 1.0859 1.3926 1.0859 1.0858 1.395 1.3978 1.3937 1.0851 1.3902 1.0861 1.3918 1.0862 1.3927 1.0857 1.0856</array>
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                               size="166">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="277">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="277">2 2 2 2 3 3 3 70 70 1 1 1 4 4 15 1 1 1 37 37 48 2 2 5 4 4 6 5 5 8 7 7 10 9 9 12 4 4 11 2 2 16 15 15 17 16 16 19 18 18 21 20 20 23 15 15 22 2 2 27 26 26 28 27 27 30 29 29 32 31 31 34 26 26 33 3 3 38 37 37 39 38 38 38 41 40 40 43 42 42 45 37 37 44 3 3 49 48 48 50 49 49 52 51 51 54 53 53 56 48 48 55 3 3 60 59 59 61 60 60 63 62 62 65 64 64 67 59 59 66 1 1 72 72 73 71 71 74 71 71 76 72 72 78 73 73 78 74 74 76 1 1 71 71 84 83 83 83 86 86 92 39 84 84 87 86 86 88 87 87 89 88 88 90 89 89 91 86 86 90 84 84 93 92 92 94 93 93 95 94 94 96 95 95 97 92 92 96 84 84 99 98 98 100 99 99 101 100 100 102 101 101 103 98 98 102 83 83 83 120 120 131 119 119 121 120 120 123 120 120 125 121 121 127 122 122 127 123 123 125 119 119 132 131 131 134 131 131 136 132 132 138 133 133 138 85 134 134 136 119 119 143 142 142 145 142 142 147 143 143 149 144 144 149 145 145 147</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="277">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 13 13 13 15 15 15 16 16 16 18 18 18 20 20 20 22 22 22 24 24 24 26 26 26 27 27 27 29 29 29 31 31 31 33 33 33 35 35 35 37 37 37 38 38 38 39 40 40 40 42 42 42 44 44 44 46 46 46 48 48 48 49 49 49 51 51 51 53 53 53 55 55 55 57 57 57 59 59 59 60 60 60 62 62 62 64 64 64 66 66 66 68 68 68 71 71 71 71 71 72 72 72 73 73 73 74 74 74 76 76 76 78 78 78 83 83 83 83 83 84 84 84 84 84 84 85 86 86 86 87 87 87 88 88 88 89 89 89 90 90 90 91 91 91 92 92 92 93 93 93 94 94 94 95 95 95 96 96 96 97 97 97 98 98 98 99 99 99 100 100 100 101 101 101 102 102 102 103 103 103 119 119 119 119 119 119 120 120 120 121 121 121 122 122 122 123 123 123 125 125 125 127 127 127 131 131 131 132 132 132 133 133 133 134 134 134 136 136 136 137 138 138 138 142 142 142 143 143 143 144 144 144 145 145 145 147 147 147 149 149 149</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="277">3 70 71 83 70 71 83 71 83 4 15 26 15 26 26 37 48 59 48 59 59 5 13 13 6 7 7 8 9 9 10 11 11 12 13 13 11 14 14 16 24 24 17 18 18 19 20 20 21 22 22 23 24 24 22 25 25 27 35 35 28 29 29 30 31 31 32 33 33 34 35 35 33 36 36 38 46 46 39 40 40 85 41 42 42 43 44 44 45 46 46 44 47 47 49 57 57 50 51 51 52 53 53 54 55 55 56 57 57 55 58 58 60 68 68 61 62 62 63 64 64 65 66 66 67 68 68 66 69 69 72 73 73 83 83 74 75 75 76 77 77 78 79 79 78 80 80 76 81 81 84 119 84 119 119 86 92 98 92 98 98 137 87 91 91 88 104 104 89 105 105 90 106 106 91 107 107 90 108 108 93 97 97 94 109 109 95 110 110 96 111 111 97 112 112 96 113 113 99 103 103 100 114 114 101 115 115 102 116 116 103 117 117 102 118 118 120 131 142 131 142 142 121 122 122 123 124 124 125 126 126 127 128 128 127 129 129 125 130 130 132 133 133 134 135 135 136 137 137 138 139 139 138 140 140 133 136 141 141 143 144 144 145 146 146 147 148 148 149 150 150 149 151 151 147 152 152</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="277">161.0434 85.2858 99.3333 86.8214 82.3145 89.2181 111.4535 164.477 144.9084 115.9353 107.5329 126.0459 100.0118 101.7416 101.8747 135.9016 95.9863 114.5931 101.349 99.4831 105.2206 117.9607 122.9574 118.9562 120.294 120.6408 119.0628 119.5429 120.0668 120.3902 120.2194 119.5811 120.199 120.3629 120.4698 119.1661 120.2724 121.1872 118.5404 119.5087 120.8989 119.5921 119.9751 120.1999 119.8222 119.276 120.0263 120.6959 120.0363 120.0217 119.9404 120.1668 120.0067 119.8255 120.1529 120.0434 119.8021 119.6837 121.3173 118.9373 120.968 120.7466 118.2854 118.857 120.132 120.9902 120.291 119.513 120.1957 120.1342 120.333 119.5325 120.3247 120.3514 119.3075 118.0582 121.7848 119.9142 120.1401 119.6304 120.2149 149.7437 119.2167 120.5405 120.2427 120.1618 119.7647 120.0732 120.354 120.1141 119.5303 120.0331 120.9528 119.0074 117.0536 123.5864 118.987 119.8849 120.7955 119.3171 119.7225 119.8168 120.4554 120.0837 119.7315 120.1847 120.0235 120.3838 119.5923 120.2751 120.1032 119.6162 119.5724 120.3904 119.9433 120.3175 119.8292 119.7948 119.0442 120.1763 120.7704 120.0541 120.0801 119.8591 120.2766 119.8766 119.8429 120.0588 120.1134 119.8258 106.542 123.8093 111.9781 130.4841 106.6187 125.5988 120.108 114.2926 125.8984 118.4371 115.614 118.2579 121.2942 120.4443 117.8907 121.5844 120.5123 120.1805 119.9621 119.857 151.6115 105.7572 96.6702 160.0606 102.6151 106.9494 118.3339 118.8415 103.5539 104.8469 102.608 117.6947 117.205 123.1906 119.496 120.4207 120.2063 119.37 119.8979 119.4573 120.6143 119.8775 120.0177 120.1004 120.2931 120.0442 119.6617 119.9738 120.1324 119.8875 121.906 118.7159 119.1016 120.3555 120.1104 119.533 120.2486 119.5278 120.2217 119.6388 120.1752 120.1853 120.2016 120.5269 119.2668 120.4476 120.3887 119.1629 124.0575 116.3191 119.5947 119.8348 120.5129 119.6433 120.3267 119.6747 119.9986 119.9775 119.9414 120.0803 119.6959 120.7372 119.5624 120.5466 118.4101 121.0317 119.4065 109.9505 118.3305 108.5635 99.8104 98.4071 122.5762 117.3293 120.0765 119.6269 120.1756 120.1692 120.322 119.944 119.7242 120.2972 119.6787 120.0214 119.6718 119.4809 120.8455 120.0037 119.9803 120.0159 121.3073 118.9142 119.4964 120.1353 120.5017 119.35 120.2291 119.3112 120.4467 120.1486 119.6917 120.1556 120.1127 119.1558 120.7263 132.2389 119.842 119.9718 120.1862 122.2972 118.6784 118.9621 120.2854 120.0033 119.7103 120.8087 120.082 119.1089 120.366 119.5619 120.0717 119.923 119.4398 120.6342 119.6524 120.168 120.1786</array>
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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A278 A279</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">70 70</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">82 82</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.722</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
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                        <scalar dataType="xsd:double" dictRef="g:lll">179.921</scalar>
                     </list>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="452">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="452">3 3 3 70 70 70 71 71 71 83 83 83 2 2 2 70 70 70 71 71 71 83 83 83 2 2 3 3 70 70 2 2 3 3 70 70 1 1 15 15 26 26 1 1 4 4 26 26 1 1 4 4 15 15 1 1 48 48 59 59 1 1 37 37 59 59 1 1 37 37 48 48 2 2 13 13 2 2 5 5 4 4 6 6 5 5 8 8 7 7 10 10 9 9 12 12 2 2 24 24 2 2 16 16 15 15 17 17 16 16 19 19 18 18 21 21 20 20 23 23 2 2 35 35 2 2 27 27 26 26 28 28 27 27 30 30 29 29 32 32 31 31 34 34 3 3 46 46 3 3 38 38 37 40 37 37 39 39 38 38 38 41 41 40 40 43 43 42 42 45 45 3 3 57 57 3 3 49 49 48 48 50 50 49 49 52 52 51 51 54 54 53 53 56 56 3 3 68 68 3 3 60 60 59 59 61 61 60 60 63 63 62 62 65 65 64 64 67 67 1 1 73 73 83 83 1 1 72 72 83 83 72 72 73 73 71 71 75 75 71 71 77 77 72 72 79 79 73 73 80 80 1 1 1 71 71 71 119 119 119 1 1 1 71 71 71 84 84 84 83 83 92 92 98 98 83 83 86 86 98 98 83 83 86 86 92 92 39 84 84 91 91 84 84 87 87 86 86 104 104 87 87 105 105 88 88 106 106 89 89 107 107 84 84 97 97 84 84 93 93 92 92 109 109 93 93 110 110 94 94 111 111 95 95 112 112 84 84 103 103 84 84 99 99 98 98 114 114 99 99 115 115 100 100 116 116 101 101 117 117 83 83 131 131 142 142 83 83 120 120 142 142 83 83 120 120 131 131 119 119 122 122 119 119 121 121 120 120 124 124 120 120 126 126 121 121 128 128 122 122 129 129 119 119 133 133 119 119 132 132 131 131 135 135 131 131 137 137 131 136 132 132 139 139 133 133 140 140 119 119 144 144 119 119 143 143 142 142 146 146 142 142 148 148 143 143 150 150 144 144 151 151</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="452">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 33 33 33 33 37 37 37 37 37 37 37 37 38 38 38 38 38 38 39 40 40 40 40 42 42 42 42 44 44 44 44 48 48 48 48 48 48 48 48 49 49 49 49 51 51 51 51 53 53 53 53 55 55 55 55 59 59 59 59 59 59 59 59 60 60 60 60 62 62 62 62 64 64 64 64 66 66 66 66 71 71 71 71 71 71 71 71 71 71 71 71 71 71 71 71 72 72 72 72 73 73 73 73 74 74 74 74 76 76 76 76 83 83 83 83 83 83 83 83 83 83 83 83 83 83 83 83 83 83 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 85 86 86 86 86 86 86 86 86 87 87 87 87 88 88 88 88 89 89 89 89 90 90 90 90 92 92 92 92 92 92 92 92 93 93 93 93 94 94 94 94 95 95 95 95 96 96 96 96 98 98 98 98 98 98 98 98 99 99 99 99 100 100 100 100 101 101 101 101 102 102 102 102 119 119 119 119 119 119 119 119 119 119 119 119 119 119 119 119 119 119 120 120 120 120 120 120 120 120 121 121 121 121 122 122 122 122 123 123 123 123 125 125 125 125 131 131 131 131 131 131 131 131 132 132 132 132 133 133 133 133 133 133 134 134 134 134 136 136 136 136 142 142 142 142 142 142 142 142 143 143 143 143 144 144 144 144 145 145 145 145 147 147 147 147</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="452">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 71 71 71 71 71 71 83 83 83 83 83 83 4 4 4 4 4 4 15 15 15 15 15 15 26 26 26 26 26 26 37 37 37 37 37 37 48 48 48 48 48 48 59 59 59 59 59 59 5 5 5 5 13 13 13 13 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 24 24 24 24 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 27 27 27 27 35 35 35 35 29 29 29 29 31 31 31 31 33 33 33 33 35 35 35 35 38 38 38 38 46 46 46 46 39 39 40 40 40 40 85 42 42 42 42 44 44 44 44 46 46 46 46 49 49 49 49 57 57 57 57 51 51 51 51 53 53 53 53 55 55 55 55 57 57 57 57 60 60 60 60 68 68 68 68 62 62 62 62 64 64 64 64 66 66 66 66 68 68 68 68 72 72 72 72 72 72 73 73 73 73 73 73 83 83 83 83 74 74 74 74 76 76 76 76 78 78 78 78 78 78 78 78 84 84 84 84 84 84 84 84 84 119 119 119 119 119 119 119 119 119 86 86 86 86 86 86 92 92 92 92 92 92 98 98 98 98 98 98 137 87 87 87 87 91 91 91 91 88 88 88 88 89 89 89 89 90 90 90 90 91 91 91 91 93 93 93 93 97 97 97 97 94 94 94 94 95 95 95 95 96 96 96 96 97 97 97 97 99 99 99 99 103 103 103 103 100 100 100 100 101 101 101 101 102 102 102 102 103 103 103 103 120 120 120 120 120 120 131 131 131 131 131 131 142 142 142 142 142 142 121 121 121 121 122 122 122 122 123 123 123 123 125 125 125 125 127 127 127 127 127 127 127 127 132 132 132 132 133 133 133 133 134 134 134 134 136 136 136 136 137 137 138 138 138 138 138 138 138 138 143 143 143 143 144 144 144 144 145 145 145 145 147 147 147 147 149 149 149 149 149 149 149 149</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="452">4 15 26 4 15 26 4 15 26 4 15 26 37 48 59 37 48 59 37 48 59 37 48 59 72 73 72 73 72 73 84 119 84 119 84 119 5 13 5 13 5 13 16 24 16 24 16 24 27 35 27 35 27 35 38 46 38 46 38 46 49 57 49 57 49 57 60 68 60 68 60 68 6 7 6 7 11 14 11 14 8 9 8 9 10 11 10 11 12 13 12 13 4 14 4 14 17 18 17 18 22 25 22 25 19 20 19 20 21 22 21 22 23 24 23 24 15 25 15 25 28 29 28 29 33 36 33 36 30 31 30 31 32 33 32 33 34 35 34 35 26 36 26 36 39 40 39 40 44 47 44 47 85 85 41 42 41 42 137 43 44 43 44 45 46 45 46 37 47 37 47 50 51 50 51 55 58 55 58 52 53 52 53 54 55 54 55 56 57 56 57 48 58 48 58 61 62 61 62 66 69 66 69 63 64 63 64 65 66 65 66 67 68 67 68 59 69 59 69 74 75 74 75 74 75 76 77 76 77 76 77 84 119 84 119 78 79 78 79 78 80 78 80 76 81 76 81 74 81 74 81 86 92 98 86 92 98 86 92 98 120 131 142 120 131 142 120 131 142 87 91 87 91 87 91 93 97 93 97 93 97 99 103 99 103 99 103 133 88 104 88 104 90 108 90 108 89 105 89 105 90 106 90 106 91 107 91 107 86 108 86 108 94 109 94 109 96 113 96 113 95 110 95 110 96 111 96 111 97 112 97 112 92 113 92 113 100 114 100 114 102 118 102 118 101 115 101 115 102 116 102 116 103 117 103 117 98 118 98 118 121 122 121 122 121 122 132 133 132 133 132 133 143 144 143 144 143 144 123 124 123 124 125 126 125 126 127 128 127 128 127 129 127 129 125 130 125 130 123 130 123 130 134 135 134 135 136 137 136 137 138 139 138 139 138 140 138 140 85 85 136 141 136 141 134 141 134 141 145 146 145 146 147 148 147 148 149 150 149 150 149 151 149 151 147 152 147 152 145 152 145 152</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="452">95.8311 -15.0473 -134.8371 46.6116 -64.2669 175.9433 -148.3252 100.7964 -18.9934 -99.1656 149.956 30.1662 133.2121 20.099 -89.6746 -177.1916 69.6954 -40.0783 15.8544 -97.2587 152.9677 -30.671 -143.784 106.4423 -50.3141 177.7136 112.6848 -19.2875 55.9761 -75.9961 -96.281 81.7262 78.5371 -103.4557 -173.4416 4.5656 -69.1231 106.7526 46.0927 -138.0316 150.5769 -33.5474 -15.9129 163.8825 -137.3478 42.4476 118.2761 -61.9285 -65.0658 112.0471 69.6621 -113.2249 172.6741 -10.213 82.0899 -103.5792 -166.8109 7.52 -59.0523 115.2786 67.4905 -105.4128 -71.7565 115.3402 -174.9805 12.1161 -26.7505 156.7728 124.5542 -51.9225 -130.8374 52.6859 -5.6443 174.9324 178.3104 -1.1128 -174.9404 5.0542 0.8962 -179.1092 -179.7453 0.3314 0.8244 -179.0989 -179.5653 0.6746 0.512 -179.2481 179.505 -0.8904 -0.2552 179.3494 0.0986 -179.8961 179.7078 -0.2869 0.6184 -179.9925 -179.1796 0.2094 179.9481 -0.518 -0.2568 179.2772 -179.5813 -0.0661 -0.1913 179.3239 -179.5842 -0.0314 -0.076 179.4768 -179.6534 -0.016 -0.1002 179.5372 0.1607 -179.3744 179.7993 0.2643 -2.228 177.7478 -179.4098 0.566 -176.6912 1.8232 0.4428 178.9572 -179.6491 -1.294 0.3273 178.6824 -178.8214 0.9986 -0.5019 179.3181 -179.8114 0.0056 0.0088 179.8258 -0.7295 -179.2594 179.0885 0.5586 -6.2926 175.098 179.2667 0.6573 -174.7736 4.2753 -0.5458 178.5032 -46.2424 132.3589 179.6822 -0.4211 1.0737 -179.0295 -78.9666 -179.7149 0.0701 0.1808 179.9658 -179.5007 0.0449 0.2845 179.8302 0.1939 -178.8735 179.7433 0.6758 5.0937 -174.3335 178.3368 -1.0905 173.1165 -6.0236 0.3425 -178.7976 -179.8 1.0375 0.7695 -178.393 179.6048 -0.2282 0.4486 -179.3845 179.6967 -0.513 -0.1362 179.6541 0.4533 179.5976 -179.7554 -0.6112 -1.1432 -178.3562 175.3495 -1.8636 178.683 -0.7996 2.2193 -177.2632 179.2795 0.3718 2.0518 -176.8559 179.8344 0.7739 0.9458 -178.1147 178.8667 -0.4203 -0.1956 -179.4826 -1.0745 178.4096 179.6354 -0.8806 -135.8295 43.8487 2.3995 -177.9223 140.9892 -39.3325 131.7583 -50.9487 1.9823 179.2752 -146.3484 30.9446 -77.3937 117.3322 62.806 -102.4681 -4.6626 176.0266 175.6428 -3.668 -3.8467 174.8693 178.7931 -2.4909 2.5257 -177.689 -178.1574 1.6279 1.3616 -178.4239 -177.3688 2.8457 20.4081 136.6832 -97.8628 27.4698 143.745 -90.8011 -157.6266 -41.3514 84.1025 18.784 145.1797 -102.9562 2.819 129.2148 -118.9211 -162.1868 -35.791 76.073 48.5048 -127.6836 -77.2168 106.5948 175.554 -0.6343 -93.9677 79.9345 24.1111 -161.9867 133.0169 -53.0809 -150.1061 27.9294 90.5344 -91.4301 -17.3887 160.6468 -154.526 -178.1696 1.1993 -1.8341 177.5347 176.2068 -2.8793 0.1017 -178.9845 2.2706 -179.7279 -177.1035 0.898 -0.968 178.261 -178.9459 0.2831 -0.7593 179.6084 -179.9876 0.3801 1.1901 -179.7215 -179.1762 -0.0879 173.036 -6.5871 -0.8434 179.5335 -173.5724 6.094 0.5038 -179.8298 0.4556 179.9524 -179.9191 -0.4223 0.2821 179.9759 -179.2112 0.4825 -0.6218 -179.8205 179.6845 0.4858 0.2274 -179.443 179.4362 -0.2342 176.3421 -2.5664 -1.6328 179.4587 -177.1076 4.1195 1.0207 -177.7522 0.8351 -179.2521 179.7532 -0.334 0.5923 -179.7347 -179.3201 0.3529 -1.2073 179.5725 179.1202 -0.1001 0.4008 179.1412 179.6303 -1.6293 135.2585 -46.2864 8.2131 -173.3319 -94.1784 84.2767 143.6681 -30.2002 -84.039 102.0928 19.3362 -154.5321 137.3577 -45.5453 6.1099 -176.7932 -104.5087 72.5882 178.8688 -3.0595 0.4549 178.5265 -178.6273 2.5124 -0.1317 -178.9921 -0.4586 178.9304 -178.5304 0.8586 -0.1902 -179.716 178.6727 -0.8531 0.1381 179.9999 -179.2488 0.613 0.1868 -179.6749 179.706 -0.1557 -172.8695 5.8092 0.9637 179.6424 171.9477 -9.3542 -2.0336 176.6644 0.7591 -179.9777 -177.9348 1.3284 1.3816 -177.7981 -177.3016 3.5187 -45.8565 132.8387 -1.4205 178.6849 179.3197 -0.5749 0.3511 -179.7545 179.5177 -0.5879 177.4343 -2.9346 0.3453 179.9764 -177.6666 2.0912 -0.4712 179.2866 0.0994 -179.6615 -179.5327 0.7063 0.1501 179.5273 -179.61 -0.2328 -0.4245 179.9268 179.3352 -0.3135 0.2998 179.9485 -179.0699 0.5788</array>
                        <array dataType="xsd:string"
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                               dictRef="g:deriv"
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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">907</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">912</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">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 279 out of a maximum of 907</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="450">-0.00280 0.00051 0.00090 0.00167 0.00201 0.00253 0.00277 0.00406 0.00484 0.00629 0.00783 0.00865 0.00874 0.00966 0.01060 0.01136 0.01167 0.01237 0.01281 0.01327 0.01357 0.01402 0.01439 0.01474 0.01519 0.01557 0.01616 0.01642 0.01683 0.01715 0.01745 0.01754 0.01764 0.01767 0.01784 0.01791 0.01793 0.01797 0.01804 0.01818 0.01824 0.01834 0.01840 0.01843 0.01847 0.01852 0.01864 0.01865 0.01874 0.01879 0.01893 0.01912 0.01929 0.01933 0.01961 0.01973 0.02008 0.02033 0.02050 0.02102 0.02138 0.02166 0.02196 0.02210 0.02224 0.02252 0.02267 0.02283 0.02319 0.02331 0.02356 0.02370 0.02384 0.02415 0.02436 0.02453 0.02479 0.02493 0.02513 0.02518 0.02528 0.02548 0.02566 0.02572 0.02583 0.02595 0.02603 0.02621 0.02624 0.02630 0.02631 0.02638 0.02657 0.02664 0.02674 0.02706 0.02709 0.02718 0.02728 0.02756 0.02766 0.02797 0.02807 0.02817 0.02847 0.02859 0.02867 0.02886 0.02903 0.02915 0.02924 0.02934 0.02940 0.02956 0.02960 0.02961 0.02968 0.02974 0.02977 0.02989 0.02995 0.02999 0.03001 0.03012 0.03038 0.03044 0.03047 0.03058 0.03070 0.03089 0.03123 0.03147 0.03191 0.03230 0.03267 0.03306 0.03392 0.03479 0.03687 0.03816 0.03937 0.04073 0.04217 0.04420 0.04691 0.04905 0.05149 0.05269 0.05397 0.05909 0.06402 0.06724 0.06848 0.07173 0.07426 0.07834 0.08296 0.09002 0.09417 0.10205 0.10516 0.10837 0.11004 0.11051 0.11083 0.11089 0.11108 0.11129 0.11144 0.11154 0.11186 0.11273 0.11310 0.11379 0.11542 0.11580 0.11678 0.11733 0.11780 0.11810 0.11847 0.11872 0.11904 0.11927 0.11949 0.11969 0.12051 0.12066 0.12244 0.12249 0.12318 0.12334 0.12364 0.12372 0.12401 0.12403 0.12415 0.12426 0.12446 0.12453 0.12475 0.12484 0.12503 0.12522 0.12534 0.12613 0.12637 0.12664 0.12682 0.12715 0.12729 0.12828 0.13053 0.13105 0.13201 0.13234 0.13243 0.13277 0.13294 0.13297 0.13336 0.13387 0.13420 0.13720 0.14117 0.14201 0.14790 0.15189 0.15507 0.15810 0.15882 0.15953 0.16031 0.16049 0.16153 0.16244 0.16443 0.16489 0.16595 0.16641 0.16759 0.16949 0.17024 0.17211 0.17426 0.17823 0.18971 0.19134 0.19241 0.19252 0.19302 0.19329 0.19334 0.19382 0.19410 0.19427 0.19435 0.19455 0.19483 0.19485 0.19517 0.19523 0.19533 0.19542 0.19549 0.19556 0.19570 0.19581 0.19611 0.19628 0.19660 0.19895 0.20104 0.20379 0.20742 0.21016 0.21315 0.21832 0.21895 0.22064 0.22130 0.22535 0.22585 0.22906 0.23106 0.23267 0.23570 0.23597 0.24351 0.24811 0.25108 0.26016 0.26110 0.26431 0.27657 0.28059 0.28220 0.28488 0.28572 0.28611 0.28632 0.28708 0.28811 0.28848 0.28859 0.28934 0.29082 0.29251 0.30083 0.31716 0.32274 0.33356 0.34944 0.35227 0.35539 0.35847 0.36260 0.36312 0.36398 0.36438 0.36494 0.36526 0.36572 0.36598 0.36602 0.36621 0.36631 0.36645 0.36661 0.36678 0.36687 0.36705 0.36706 0.36713 0.36739 0.36748 0.36770 0.36795 0.36798 0.36805 0.36813 0.36822 0.36833 0.36856 0.36870 0.36876 0.36894 0.36906 0.36940 0.36968 0.36971 0.36988 0.37022 0.37051 0.37070 0.37079 0.37090 0.37096 0.37099 0.37112 0.37127 0.37137 0.37153 0.37175 0.37256 0.37371 0.37386 0.37450 0.37634 0.37808 0.37901 0.38587 0.38868 0.39300 0.39794 0.40108 0.41432 0.42274 0.42484 0.42560 0.42604 0.42635 0.42693 0.42731 0.42832 0.42865 0.42892 0.42920 0.43015 0.43025 0.43166 0.43185 0.43225 0.43228 0.43306 0.43500 0.43594 0.43665 0.43787 0.43884 0.43975 0.45178 0.45391 0.48081 0.48308 0.48512 0.48541 0.48620 0.48656 0.48670 0.48784 0.48815 0.48822 0.48844 0.48856 0.48882 0.48896 0.48923 0.48943 0.49009 0.49046 0.49081 0.49107 0.49114 0.49188 0.49292 0.49321 0.49346 0.49572 0.49984 0.50843 0.51084 0.52384 0.52493 0.52553 0.52578 0.52627 0.52639 0.52694 0.52755 0.52793 0.52833 0.52921 0.53068 0.54562 0.65133 0.75529 0.97387 1.12948 1.37033</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">3.494998913e-10</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.54528834e-08</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00020493 0.00000018</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000003 0.00000001</array>
                     </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">0.000019 0.000002 0.001210 0.000205</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">-1.255142e-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>
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0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">lanl2dz</scalar>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.0</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.3500000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">83</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">lanl2dz</scalar>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.0</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0500000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="79">4 5 7 9 11 13 15 16 18 20 22 24 26 27 29 31 33 35 37 38 40 42 44 46 48 49 51 53 55 57 59 60 62 64 66 68 70 71 72 73 74 76 78 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 120 121 122 123 125 127 131 132 133 134 136 138 142 143 144 145 147 149</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="60">6 8 10 12 14 17 19 21 23 25 28 30 32 34 36 39 41 43 45 47 50 52 54 56 58 61 63 65 67 69 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 124 126 128 129 130 135 137 139 140 141 146 148 150 151 152</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">75 77 81</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">79 80 85</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">82</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">2 3 84 119</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d)</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">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">600.3243032 157.6910176 49.8841995 15.5966895 5.5099296</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">59.3442526 83.7426061 18.4530248 12.4194606 8.8172913</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">53.4309068 65.6671843 16.8369862 11.3042136 8.0312444</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">0 1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">64.3993653 43.4625053 19.4020301 4.6879328</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">3.02795320 24.75265160 142.68442890 32.14068570</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 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">33</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">33</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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">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">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">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">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">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">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">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">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">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">34</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">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">49</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">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">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">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">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">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">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">61</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">62</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">63</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">64</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">65</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">66</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">71</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">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">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">74</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">75</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">9</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">76</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">77</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">9</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">78</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">79</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">17</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">80</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">17</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">81</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">9</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">82</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">83</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">79</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">19</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="5">1 2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">622.6287956 136.2843607 33.1549781 9.9894895 3.0481312</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-60.00000000 -555.52923120 -168.00197850 -63.03998750 -4.25166810</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 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="6">0 1 2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="6">194.7374304 351.5327447 122.3270402 32.0914617 5.2451812 4.4916223</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="6">3.00000000 38.60208800 864.83707270 374.99355200 289.79101000 -152.45327730</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="6">0.00000000 0.00000000 0.00000000 0.00000000 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="4">0 1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">420.6158801 109.4417815 34.1714280 5.9879750</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">2.00000000 73.88856250 326.67298720 126.58145910</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 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="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">219.2666158 122.7297786 63.1063369 18.3684520 4.4972844</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">3.00000000 55.67931490 449.19873350 215.02690910 64.08409950</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 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="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">108.5506037 56.4795527 29.2069159 9.5440543 2.8965118</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">4.00000000 51.80653350 231.21831130 119.00473860 15.34241880</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">84</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">33</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">85</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">17</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">86</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">87</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">88</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">89</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">90</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">91</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">92</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">93</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">94</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">95</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">96</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">97</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">98</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">99</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">100</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">101</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">102</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">103</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">104</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">105</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">106</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">107</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">108</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">109</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">110</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">111</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">112</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">113</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">114</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">115</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">116</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">117</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">118</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">119</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">33</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">120</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">121</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">122</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">123</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">124</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">125</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">126</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">127</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">128</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">129</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">130</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">131</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">132</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">133</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">134</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">135</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">136</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">137</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">138</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">139</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">140</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">141</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">142</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">143</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">144</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">145</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">146</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">147</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">148</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">149</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">150</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">151</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">152</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>
                     <module cmlx:templateRef="erniedeleted">
                        <list cmlx:templateRef="deleted">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:erniedeleted">2</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:ernietotal">1432</scalar>
                           </list>
                        </list>
                     </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=      0 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">152</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">152</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">152</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">-0.2647855062</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">C79H60As4AuCl3F3ORh</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="1.806176"
                                 y3="0.595345"
                                 z3="-0.02638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="As"
                                 id="a2"
                                 x3="1.155522"
                                 y3="2.238533"
                                 z3="1.71636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="As"
                                 id="a3"
                                 x3="3.195287"
                                 y3="-0.868421"
                                 z3="-1.468644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.918762"
                                 y3="4.076147"
                                 z3="1.109707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.05608"
                                 y3="4.786586"
                                 z3="0.708988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="3.042309"
                                 y3="4.350985"
                                 z3="0.825298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.94073"
                                 y3="6.061941"
                                 z3="0.168595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="2.83427"
                                 y3="6.595218"
                                 z3="-0.140086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.686072"
                                 y3="6.648788"
                                 z3="0.02724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.592531"
                                 y3="7.641743"
                                 z3="-0.400938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.445537"
                                 y3="5.957143"
                                 z3="0.442496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.428362"
                                 y3="6.405478"
                                 z3="0.345701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.333287"
                                 y3="4.677169"
                                 z3="0.9803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.236456"
                                 y3="4.165566"
                                 z3="1.292487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.672358"
                                 y3="2.466944"
                                 z3="2.898109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.707983"
                                 y3="1.533437"
                                 z3="2.874696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.664374"
                                 y3="0.691578"
                                 z3="2.189717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.80544"
                                 y3="1.683542"
                                 z3="3.718387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.60604"
                                 y3="0.951952"
                                 z3="3.682879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.872286"
                                 y3="2.76771"
                                 z3="4.587269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.731081"
                                 y3="2.888567"
                                 z3="5.240371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.840845"
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1.64430 1.65404 1.65734 1.66432 1.66787 1.68130 1.68768 1.68965 1.69706 1.71327 1.71763 1.72106 1.72418 1.73172 1.73827 1.74290 1.74783 1.75246 1.77537 1.77763 1.78227 1.78914 1.80192 1.80767 1.81795 1.83793 1.84827 1.85371 1.85624 1.86486 1.86677 1.86996 1.87315 1.87562 1.87892 1.87915 1.88176 1.88423 1.88573 1.88743 1.88972 1.89441 1.89554 1.89687 1.89780 1.89927 1.90057 1.90340 1.90560 1.90629 1.90938 1.91360 1.91657 1.91787 1.91976 1.92238 1.92579 1.93160 1.93318 1.93471 1.93707 1.93942 1.94481 1.94585 1.94974 1.95203 1.95463 1.95600 1.95891 1.96019 1.96395 1.96686 1.96843 1.97142 1.97410 1.98100 1.98482 1.99016 1.99349 1.99446 1.99568 1.99957 2.00716 2.00832 2.01264 2.01699 2.02318 2.02380 2.02504 2.02756 2.02855 2.03210 2.03381 2.03505 2.03683 2.03861 2.03999 2.04177 2.04432 2.04624 2.04785 2.04856 2.05064 2.05155 2.05307 2.05571 2.05680 2.05907 2.06219 2.06322 2.06534 2.06807 2.06872 2.07187 2.07350 2.07639 2.07687 2.07792 2.07963 2.08167 2.08326 2.08406 2.08486 2.08581 2.08732 2.08938 2.08997 2.09154 2.09206 2.09336 2.09522 2.09655 2.09675 2.09789 2.09860 2.10011 2.10157 2.10319 2.10564 2.10717 2.10738 2.10900 2.11110 2.11263 2.11378 2.11537 2.11806 2.12160 2.12312 2.12387 2.12568 2.12869 2.13198 2.13375 2.13718 2.13978 2.14080 2.14523 2.14813 2.14961 2.15046 2.15266 2.15473 2.15650 2.15805 2.16084 2.16244 2.16575 2.16846 2.17194 2.17402 2.17484 2.17811 2.18286 2.18394 2.18605 2.18745 2.18944 2.19299 2.19618 2.19779 2.20053 2.20161 2.20415 2.20732 2.20943 2.21139 2.21264 2.21641 2.21667 2.21856 2.22066 2.22266 2.22603 2.22655 2.22922 2.23357 2.23702 2.23801 2.23984 2.24112 2.24250 2.24499 2.24687 2.24966 2.25471 2.25759 2.26028 2.26975 2.27594 2.27923 2.28504 2.28789 2.30969 2.32237 2.36208 2.36781 2.37304 2.37381 2.37633 2.37720 2.37868 2.37978 2.38283 2.38603 2.38653 2.38876 2.39105 2.39263 2.39498 2.39660 2.39711 2.39773 2.39995 2.40077 2.40144 2.40333 2.40456 2.40643 2.40714 2.40851 2.41294 2.41898 2.42164 2.43271 2.43767 2.43869 2.44302 2.44714 2.45403 2.45695 2.45836 2.46042 2.46144 2.46332 2.46586 2.46676 2.46744 2.46825 2.47010 2.47028 2.47179 2.47363 2.47431 2.47453 2.47553 2.47607 2.47714 2.47877 2.48014 2.48093 2.48321 2.48448 2.48514 2.48631 2.48665 2.48798 2.48847 2.48961 2.49070 2.49156 2.49553 2.50119 2.50567 2.50678 2.50814 2.50931 2.51451 2.51509 2.51672 2.51981 2.52297 2.52378 2.52601 2.53008 2.53134 2.53474 2.53589 2.53766 2.54063 2.54159 2.54470 2.54692 2.54904 2.55143 2.55230 2.55491 2.55716 2.55972 2.56216 2.56355 2.56587 2.56788 2.56877 2.57135 2.57420 2.57489 2.57742 2.57798 2.58265 2.58349 2.58435 2.58678 2.58993 2.59081 2.59463 2.59820 2.60198 2.60273 2.60655 2.61040 2.61330 2.61541 2.61688 2.61729 2.61976 2.62029 2.62259 2.62592 2.62651 2.62746 2.62839 2.62989 2.63060 2.63352 2.63505 2.63759 2.63819 2.63866 2.63967 2.64341 2.64477 2.64537 2.64794 2.65056 2.65249 2.65377 2.65536 2.65726 2.65918 2.66079 2.66508 2.67033 2.67145 2.67718 2.68368 2.68876 2.68994 2.69120 2.69404 2.69559 2.69841 2.69994 2.70234 2.70559 2.70656 2.70829 2.71216 2.71549 2.71767 2.71961 2.72381 2.72542 2.72649 2.72849 2.72990 2.73110 2.73213 2.73577 2.73590 2.73778 2.73842 2.74160 2.74260 2.74377 2.74478 2.74551 2.74704 2.74876 2.75147 2.75406 2.75628 2.75880 2.76000 2.76450 2.76745 2.77375 2.77756 2.77950 2.78065 2.78764 2.79210 2.79795 2.80064 2.80194 2.80989 2.81542 2.81848 2.82167 2.82484 2.82731 2.82897 2.82970 2.83151 2.83497 2.83685 2.83796 2.84105 2.84308 2.84531 2.84801 2.85232 2.85498 2.85890 2.86568 2.86759 2.87199 2.87871 2.88034 2.88422 2.88468 2.88772 2.89110 2.89407 2.90324 2.92868 2.93125 2.93396 2.93552 2.93838 2.94112 2.94201 2.94629 2.94789 2.95216 2.95742 2.96153 2.99445 3.06373 3.06859 3.06942 3.07045 3.07170 3.07325 3.07561 3.07673 3.08133 3.08780 3.08914 3.09410 3.14810 3.15319 3.16035 3.16098 3.16349 3.16523 3.16710 3.16907 3.17215 3.17517 3.17864 3.18214 3.18243 3.19438 3.27936 3.28268 3.28620 3.28686 3.29461 3.29935 3.30244 3.30556 3.30900 3.31132 3.31768 3.32099 3.32866 3.33217 3.33518 3.33717 3.33910 3.34135 3.34308 3.34480 3.34585 3.34944 3.35170 3.35311 3.35709 3.35824 3.36302 3.37817 3.38012 3.38329 3.38727 3.38815 3.39165 3.39433 3.39666 3.39989 3.40362 3.40875 3.41347 3.42524 3.42839 3.42933 3.43044 3.43117 3.43228 3.43466 3.43709 3.44078 3.44528 3.44938 3.45063 3.45333 3.48574 3.51654 3.53069 3.53899 3.53957 3.54259 3.54386 3.54671 3.54913 3.55015 3.55668 3.55797 3.56065 3.56852 3.63049 3.63278 3.63981 3.64101 3.64980 3.65089 3.65261 3.65336 3.65955 3.66285 3.66674 3.67473 3.99876 4.00247 4.00476 4.00591 4.00778 4.00885 4.01239 4.01300 4.01688 4.02562 4.02596 4.02775 7.35971 7.36438 7.40403 7.45090 18.13701 21.92822</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="152">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</array>
                           <array dataType="xsd:string" dictRef="cc:elementType" size="152">Rh As As C C H C H C H C H C H C C H C H C H C H C H C C H C H C H C H C H C C H C H C H C H C H C C H C H C H C H C H C C H C H C H C H C H C C C C C F C F C Cl Cl F O Au As Cl C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H As C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="152">-0.063828 0.380211 0.341645 -0.063539 -0.132021 0.149469 -0.124578 0.132866 -0.121258 0.127584 -0.102746 0.117392 -0.118575 0.122966 -0.080341 -0.075457 0.154412 -0.109151 0.121607 -0.124340 0.128612 -0.121751 0.129364 -0.137279 0.140680 -0.040686 -0.101271 0.113471 -0.108208 0.112093 -0.130724 0.126028 -0.127387 0.129992 -0.118152 0.142874 -0.093499 -0.081023 0.198538 -0.130105 0.129549 -0.112706 0.120269 -0.111881 0.122131 -0.122481 0.122729 -0.031651 -0.128802 0.118764 -0.129508 0.144747 -0.131762 0.125555 -0.113914 0.129893 -0.132785 0.141832 -0.074577 -0.048755 0.167930 -0.113624 0.122057 -0.121335 0.120613 -0.124840 0.121201 -0.134545 0.130413 0.223581 -0.289724 0.462297 0.449332 -0.280913 -0.348382 -0.257089 -0.261474 0.541560 0.021079 0.016027 -0.391472 -0.420748 -0.266643 0.322231 -0.722491 -0.041378 -0.129740 -0.114487 -0.117162 -0.118609 -0.129149 -0.063203 -0.132454 -0.128504 -0.128187 -0.112532 -0.118018 -0.068229 -0.137795 -0.120525 -0.130304 -0.126371 -0.087031 0.136709 0.137419 0.134182 0.133945 0.138697 0.130809 0.126901 0.128202 0.130703 0.133495 0.130808 0.126016 0.129027 0.146576 0.148870 0.429339 -0.019544 -0.103117 -0.080880 -0.118437 0.136237 -0.120197 0.103479 -0.132313 0.124644 0.137602 0.120251 -0.075396 -0.131157 -0.080967 -0.131967 0.126605 -0.117894 0.177375 -0.127989 0.120340 0.129957 0.123144 -0.073751 -0.126372 -0.110357 -0.132136 0.141823 -0.110940 0.120924 -0.126976 0.126719 0.120490 0.127207</array>
                        </list>
                        <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                     </module>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.2879 4.3017 5.2898</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.5695</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-555.1679 -584.6214 -605.3542</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.8511 2.9779 5.7365</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.5466 -2.9069 -23.6397 1.8511 2.9779 5.7365</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-55.4052 83.8014 110.4626 -69.2932 21.9669 7.4026 19.6067 47.6433 -118.0024 -14.0168</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-38422.0406 -30425.2497 -25364.7664 -153.5227 524.3364 218.4117 188.9424 -129.8102 -190.1947 -11739.4639 -10369.3040 -9180.9641 392.9057 100.9304 344.5243</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">C79H60As4AuCl3F3ORh</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="1.730029"
                                 y3="0.637064"
                                 z3="-0.152928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="As"
                                 id="a2"
                                 x3="1.160112"
                                 y3="2.478655"
                                 z3="1.412678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="As"
                                 id="a3"
                                 x3="3.062257"
                                 y3="-0.91783"
                                 z3="-1.557902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.18954"
                                 y3="4.238632"
                                 z3="0.596496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.384471"
                                 y3="4.947108"
                                 z3="0.464284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="3.30415"
                                 y3="4.551189"
                                 z3="0.883878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.403965"
                                 y3="6.162597"
                                 z3="-0.21389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="3.339532"
                                 y3="6.702837"
                                 z3="-0.317727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.231199"
                                 y3="6.681262"
                                 z3="-0.75646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.250278"
                                 y3="7.629113"
                                 z3="-1.285244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.034997"
                                 y3="5.983633"
                                 z3="-0.614806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.886978"
                                 y3="6.378224"
                                 z3="-1.030317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.01661"
                                 y3="4.767194"
                                 z3="0.057021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.922558"
                                 y3="4.236831"
                                 z3="0.168277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.63326"
                                 y3="2.643075"
                                 z3="2.672656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.792999"
                                 y3="1.896605"
                                 z3="2.4594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.848834"
                                 y3="1.20324"
                                 z3="1.62512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.874858"
                                 y3="2.014025"
                                 z3="3.327378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.766715"
                                 y3="1.423231"
                                 z3="3.145289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.804911"
                                 y3="2.876991"
                                 z3="4.41619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.645794"
                                 y3="2.966225"
                                 z3="5.097035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.648023"
                                 y3="3.620749"
                                 z3="4.636054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.585107"
                                 y3="4.292189"
                                 z3="5.486747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.567736"
                                 y3="3.505797"
                                 z3="3.767634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.669544"
                                 y3="4.08267"
                                 z3="3.960386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.413626"
                                 y3="2.65214"
                                 z3="2.552384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                        <bondArray/>
                        <formula concise="C79H60As4Cl3F3AuORh"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1727.7573596000018</scalar>
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                        <formula convention="iupac:inchi" inline="InChI=1/79C.4As.Au.3Cl.3F.O.Rh.60H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;7;9;11;13;15;16;18;20;22;24;26;27;29;31;33;35;37;38;40;42;44;46;48;49;51;53;55;57;59;60;62;64;66;68;70;71;72;73;74;76;78;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;120;121;122;123;125;127;131;132;133;134;136;138;142;143;144;145;147;149;2;3;84;119;83;79;80;85;75;77;81;82;1;6;8;10;12;14;17;19;21;23;25;28;30;32;34;36;39;41;43;45;47;50;52;54;56;58;61;63;65;67;69;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;124;126;128;129;130;135;137;139;140;141;146;148;150;151;152/rA:152nRhAs0As0C0C0H0C0H0C0H0C0H0C0H0C0C0H0C0H0C0H0C0H0C0H0C0C0H0C0H0C0H0C0H0C0H0C0C0H0C0H0C0H0C0H0C0H0C0C0H0C0H0C0H0C0H0C0H0C0C0H0C0H0C0H0C0H0C0H0C0C0C0C0C0F0C0F0C0Cl0Cl0F0O0AuAs0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0As0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.73,.6371,-.1529;1.1601,2.4787,1.4127;3.0623,-.9178,-1.5579;1.1895,4.2386,.5965;2.3845,4.9471,.4643;3.3041,4.5512,.8839;2.404,6.1626,-.2139;3.3395,6.7028,-.3177;1.2312,6.6813,-.7565;1.2503,7.6291,-1.2852;.035,5.9836,-.6148;-.887,6.3782,-1.0303;.0166,4.7672,.057;-.9226,4.2368,.1683;2.6333,2.6431,2.6727;3.793,1.8966,2.4594;3.8488,1.2032,1.6251;4.8749,2.014,3.3274;5.7667,1.4232,3.1453;4.8049,2.877,4.4162;5.6458,2.9662,5.097;3.648,3.6207,4.6361;3.5851,4.2922,5.4867;2.5677,3.5058,3.7676;1.6695,4.0827,3.9604;-.4136,2.6521,2.5524;-1.1632,1.5383,2.9289;-.9367,.5695,2.5018;-2.2065,1.6591,3.8399;-2.7813,.7809,4.1148;-2.5234,2.9013,4.3783;-3.3348,2.9951,5.0936;-1.8081,4.0261,3.98;-2.0619,5.0042,4.376;-.7621,3.9032,3.071;-.2241,4.7933,2.7617;3.0389,-2.8279,-1.9313;2.0638,-3.314,-2.8054;1.2784,-2.6514,-3.164;2.0911,-4.6481,-3.1952;1.3293,-5.0174,-3.8747;3.086,-5.5019,-2.7249;3.1049,-6.5424,-3.0349;4.058,-5.0164,-1.8569;4.8386,-5.6736,-1.4863;4.0389,-3.6805,-1.4617;4.8136,-3.3174,-.7961;4.7267,-.738,-.5677;4.7592,-1.2856,.7202;3.9104,-1.8555,1.0877;5.864,-1.1028,1.543;5.873,-1.5415,2.5359;6.9463,-.3479,1.0923;7.8098,-.197,1.733;6.9139,.214,-.18;7.7504,.809,-.5331;5.8111,.0168,-1.0104;5.7956,.4672,-1.9977;3.4477,-.2509,-3.3239;2.5715,.6646,-3.9026;1.6793,.9756,-3.3696;2.813,1.1411,-5.1878;2.1162,1.8468,-5.6292;3.9258,.7001,-5.8963;4.1139,1.0718,-6.899;4.7923,-.2329,-5.3276;5.6525,-.5902,-5.8852;4.5483,-.7168,-4.0473;5.2127,-1.4599,-3.6143;2.8344,1.8823,-.9135;.8433,-1.2206,1.0322;1.373,-1.0838,2.3178;.8972,-2.5535,.5906;1.9914,-2.0938,3.0558;1.2943,.0965,2.9645;1.4535,-3.6239,1.2812;.3164,-2.8623,-.5702;2.0257,-3.3711,2.5222;2.6724,-1.7776,4.6141;1.4099,-5.2246,.6459;2.5889,-4.3636,3.209;3.5294,2.6657,-1.3992;-.946,-.2452,-.0403;-2.7293,-1.9972,.7325;-.3972,-.9155,-3.0562;-2.0679,-3.1128,2.1667;-1.4827,-2.4955,3.2771;-.9169,-3.2563,4.2941;-.9022,-4.6455,4.1945;-1.4698,-5.2662,3.0855;-2.0569,-4.5049,2.078;-4.3498,-1.2117,1.4524;-4.5302,-.9807,2.8165;-5.6208,-.2397,3.266;-6.5444,.2697,2.3573;-6.3838,.0179,.9976;-5.2946,-.7195,.5473;-3.4017,-3.2676,-.5514;-4.6237,-3.9179,-.3644;-5.0847,-4.8197,-1.3172;-4.323,-5.0799,-2.4552;-3.1035,-4.4344,-2.6409;-2.6406,-3.5242,-1.6936;-1.4445,-1.4114,3.3432;-.4623,-2.7638,5.1481;-.4384,-5.2406,4.9745;-1.4495,-6.3476,2.9969;-2.4876,-4.9975,1.2123;-3.8257,-1.3844,3.5373;-5.7507,-.0669,4.3302;-7.3903,.8524,2.7086;-7.0984,.4001,.2758;-5.1821,-.9088,-.5151;-5.2211,-3.7118,.5189;-6.0378,-5.3189,-1.1721;-4.6835,-5.7846,-3.1985;-2.5115,-4.6214,-3.531;-1.7092,-2.9915,-1.8711;-2.238,1.4255,-1.4088;-1.3839,2.3985,-2.8342;-2.036,2.6694,-4.0355;-.0908,2.8696,-2.6272;-1.3901,3.4103,-5.0215;-3.0372,2.2882,-4.2107;.5508,3.6218,-3.6045;.4234,2.6225,-1.7053;-.1006,3.8914,-4.8057;-1.8943,3.6082,-5.9623;1.5591,3.9832,-3.4275;.3987,4.4711,-5.5764;-3.8296,.6705,-2.2322;-5.0569,1.3378,-2.1897;-3.7584,-.6002,-2.8069;-6.2032,.7282,-2.6926;-5.1334,2.3232,-1.7431;-4.9102,-1.2146,-3.2908;-2.7958,-1.0985,-2.8743;-6.1346,-.5552,-3.2303;-7.1528,1.2536,-2.6527;-4.8416,-2.2164,-3.7034;-7.0331,-1.0369,-3.6039;-3.086,2.8572,-.4093;-3.2066,4.1519,-.9187;-3.6489,2.5544,.8314;-3.8694,5.1346,-.1881;-2.7755,4.3949,-1.8854;-4.3267,3.5316,1.5522;-3.5663,1.5509,1.2388;-4.4323,4.8247,1.0472;-3.9549,6.1397,-.5902;-4.7653,3.2776,2.5112;-4.9543,5.5896,1.6139;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0217593 0.0191830 0.0170466</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 79.</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= 1434 1438 1444 1450 1450 MxSgAt= 152 MxSgA2= 152.</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= 0 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="8">Defaulting to unpruned grid for atomic number 79.</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= 1438 1447 1447 1454 1460 MxSgAt= 152 MxSgA2= 152.</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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=   152.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process    153 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">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 13421769562 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 96.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 459 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">456 vectors produced by pass 0 Test12= 5.20D-13 1.00D-09 XBig12= 9.51D-02 4.42D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">456 vectors produced by pass 1 Test12= 5.20D-13 1.00D-09 XBig12= 1.61D-02 2.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">456 vectors produced by pass 2 Test12= 5.20D-13 1.00D-09 XBig12= 1.05D-03 5.21D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">456 vectors produced by pass 3 Test12= 5.20D-13 1.00D-09 XBig12= 2.65D-05 5.41D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">453 vectors produced by pass 4 Test12= 5.20D-13 1.00D-09 XBig12= 4.35D-07 4.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">453 vectors produced by pass 5 Test12= 5.20D-13 1.00D-09 XBig12= 4.38D-09 5.41D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">453 vectors produced by pass 6 Test12= 5.20D-13 1.00D-09 XBig12= 3.63D-11 4.87D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">170 vectors produced by pass 7 Test12= 5.20D-13 1.00D-09 XBig12= 2.83D-13 2.29D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 8 Test12= 5.20D-13 1.00D-09 XBig12= 4.61D-15 2.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 9 Test12= 5.20D-13 1.00D-09 XBig12= 4.03D-15 2.22D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 10 Test12= 5.20D-13 1.00D-09 XBig12= 2.15D-15 1.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 11 Test12= 5.20D-13 1.00D-09 XBig12= 4.83D-15 1.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 12 Test12= 5.20D-13 1.00D-09 XBig12= 2.94D-15 1.19D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 13 Test12= 5.20D-13 1.00D-09 XBig12= 5.57D-15 1.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 14 Test12= 5.20D-13 1.00D-09 XBig12= 3.22D-15 1.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 15 Test12= 5.20D-13 1.00D-09 XBig12= 3.35D-15 1.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 16 Test12= 5.20D-13 1.00D-09 XBig12= 2.49D-15 1.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.00D-16</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 3412 with 459 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.29357021e+00 1.69241961e+00 2.08116097e+00</array>
               </module>
               <module cmlx:templateRef="l716.polarizability">
                  <array cmlx:templateRef="polariz"
                         dataType="xsd:double"
                         dictRef="cc:polarizability"
                         size="6">0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="152">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="152">45 33 33 6 6 1 6 1 6 1 6 1 6 1 6 6 1 6 1 6 1 6 1 6 1 6 6 1 6 1 6 1 6 1 6 1 6 6 1 6 1 6 1 6 1 6 1 6 6 1 6 1 6 1 6 1 6 1 6 6 1 6 1 6 1 6 1 6 1 6 6 6 6 6 9 6 9 6 17 17 9 8 79 33 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 33 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000191714 -0.000801767 -0.000439174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000073748 0.001749377 -0.000796542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000244884 0.001210191 0.000202048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000418199 0.000294369 0.000386711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000140328 0.000072054 0.000016258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000078043 -0.000032862 -0.000049060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000060431 -0.000002286 -0.000015272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007890 0.000014612 0.000003555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000046987 -0.000105031 -0.000033228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000022622 0.000014354 0.000000314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000087113 0.000035231 -0.000047837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000055766 -0.000064278 -0.000027090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000186544 0.000161000 -0.000040690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000267464 0.000247333 0.000082452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000608130 -0.000168426 0.000140318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000080941 0.000053236 -0.000174084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000059570 0.000120539 0.000199268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000095306 -0.000021638 -0.000152531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000018799 0.000001887 0.000051689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000090471 0.000118195 0.000090752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000126464 -0.000064131 -0.000175868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000098715 0.000044791 0.000297931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000057909 -0.000074186 -0.000074141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000339009 0.000039969 0.000436333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011800 -0.000087514 -0.000041536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001452312 -0.001163461 0.000573970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001317076 0.000034787 0.000182411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001901777 -0.000910631 -0.000391231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000693541 -0.000490716 -0.000295806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000953192 0.000257077 -0.001075213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000379190 -0.000055676 -0.000470589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022911 0.000008129 -0.000027615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000478746 0.000043984 0.000403390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017826 0.000062807 0.000043232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000283550 0.000028637 0.000194192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000340142 -0.000257374 0.000011797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000152894 0.000094433 0.000310135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000273897 -0.000033972 0.000457332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000145275 -0.000086105 -0.001114904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000073122 0.000202961 0.000008192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000068997 0.000030583 0.000060105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076308 -0.000271619 0.000010703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000037729 -0.000000669 0.000058184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000090025 -0.000100629 -0.000026443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000049233 -0.000031184 -0.000034113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000088631 0.000045587 0.000066156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016195 -0.000021945 0.000036843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000361289 -0.000111258 0.000022655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000148721 0.000028400 0.000309699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000051795 -0.000098304 0.000022524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000077684 0.000179891 -0.000168466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000029060 -0.000088607 0.000007915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010041 0.000013532 0.000002942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001805 -0.000019975 0.000001358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000094423 -0.000060770 0.000021924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027210 0.000039765 0.000016740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000080844 0.000057390 0.000073716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006097 -0.000090703 0.000048478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000527117 -0.000889212 0.000325238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000155617 0.000519283 0.000312870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000334253 -0.000041696 -0.000283172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000128888 0.000021742 -0.000043287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000079948 0.000039900 0.000030796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000057475 0.000085291 0.000186667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019284 -0.000003257 -0.000046952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000112317 -0.000213531 -0.000116433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019111 0.000021748 -0.000016829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000077814 0.000016102 -0.000222475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013581 0.000047984 -0.000110183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000173394 -0.000017961 -0.000337446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000105046 0.000100797 0.000272923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000154552 -0.000257097 -0.000400436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000703235 -0.001144074 0.000485321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000452068 0.000069705 -0.000129457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000281981 -0.000073465 -0.000528335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000052197 0.000125984 0.000036495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000570739 0.000275693 -0.002915063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013246 -0.000025514 0.000056410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000280525 0.000077131 0.000068074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011476 0.000142535 0.000029527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000072297 -0.000140654 -0.000032768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000282583 -0.000049459 -0.000166302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001892525 0.000939217 -0.000676502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000815454 0.001610896 0.001538414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000423340 0.000143932 0.000248048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000338412 -0.000710933 0.000439691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000531663 0.000252700 -0.000157992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000220596 -0.000094651 -0.000096037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000255090 0.000055684 0.000181051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000092291 -0.000096973 0.000020444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000247787 0.000399299 0.000170643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000318106 -0.000778274 -0.000486466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000044052 0.000097688 0.000045091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000018633 0.000020369 -0.000049521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000148486 0.000036968 -0.000003867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019375 0.000118855 0.000098196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000332002 -0.000050880 0.000171183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002132 -0.001194024 -0.001013709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000184898 0.000589676 0.000121369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000180516 -0.000175919 0.000092961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000288599 0.000056703 -0.000245329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007489 0.000389026 0.000112090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000768306 -0.000008909 -0.004762880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000588400 0.000073201 0.000057840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000082379 0.000113092 -0.000019556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014707 -0.000033787 0.000105172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000077704 0.000025771 0.000040297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095241 -0.000008002 0.000115917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000192173 0.000076974 -0.000036092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000028062 0.000016090 -0.000011542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016414 -0.000039180 -0.000009581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005484 0.000015067 0.000017287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000324730 -0.000113958 0.000598147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028184 0.000225335 -0.000124872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004869 -0.000101070 0.000009874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000035849 0.000058266 0.000001694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023367 -0.000003654 -0.000037234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000074028 -0.000219846 0.006026428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000152043 0.000347749 0.001321011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000584680 -0.000385514 0.000173746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000149628 -0.000268047 -0.000013350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000102398 0.000048552 0.000096231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000025617 -0.000084996 -0.000034698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024965 -0.000010585 -0.000025047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000203194 0.000077162 -0.000035948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000156674 -0.000026039 0.000373719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006370 -0.000001303 0.000003072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005723 0.000052618 -0.000005135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000097587 0.000016862 0.000106373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000414 -0.000020935 0.000007303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019214 -0.000182116 0.000114999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000121061 -0.000129239 0.000045777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041799 0.000235121 -0.000499231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000072237 -0.000146182 -0.000063043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000030272 -0.000024518 0.000006577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000188547 0.000190085 -0.000079057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000422854 -0.000288820 0.000058169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000090124 0.000290720 -0.000157419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010686 0.000007293 -0.000014499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010627 0.000095052 0.000062195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034976 -0.000000090 0.000010433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001057182 -0.000553941 -0.000408305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000203139 -0.000030718 0.000024750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000361185 0.000039721 0.000363087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000371123 0.000097789 -0.000185038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000150162 0.000128947 -0.000204848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024688 -0.000251125 0.000040482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000312852 0.000203508 0.000557608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000210134 0.000211790 0.000157551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000028016 -0.000009319 0.000009602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027633 0.000008284 0.000029090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006730 0.000000124 0.000047211</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.006026428</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000518382</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /ichec/packages/gaussian/09e01/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">-13979.6887286596</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-13979.6906628023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001934142696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-13979.6908151896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152387314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-13979.6908223291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007139512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-13979.6908327127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010383599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-13979.6908341034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001390741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-13979.6908341977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-13979.6908342205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-13979.6908342230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-13979.6908342237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-13979.6908342229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-13979.6908342238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-13979.6908342239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</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">-13979.6908342</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.380828957483e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.046408098084e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.401804641621e+04</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=    10020168 IEndB=    10020168 NGot= 13421772800 MDV= 13415076215</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX= 13415076215 LenY= 13411769273</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 /ichec/packages/gaussian/09e01/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8866754S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2020-03-20T03:30:49.000</scalar>
               </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="92">1 2 3 4 5 7 9 11 13 15 16 18 20 22 24 26 27 29 31 33 35 37 38 40 42 44 46 48 49 51 53 55 57 59 60 62 64 66 68 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 99 100 101 102 103 119 120 121 122 123 125 127 131 132 133 134 136 138 142 143 144 145 147 149</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="92">Rh As As C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C F C F C Cl Cl F O Au As Cl C C C C C C C C C C C C C C C C C C As C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="92">-0.063828 0.380211 0.341645 -0.063539 0.017448 0.008289 0.006326 0.014646 0.004391 -0.080341 0.078955 0.012455 0.004272 0.007613 0.003401 -0.040686 0.012200 0.003884 -0.004696 0.002605 0.024722 -0.093499 0.117515 -0.000556 0.007562 0.010250 0.000248 -0.031651 -0.010038 0.015239 -0.006207 0.015980 0.009048 -0.074577 0.119175 0.008433 -0.000722 -0.003639 -0.004133 0.223581 -0.289724 0.462297 0.449332 -0.280913 -0.348382 -0.257089 -0.261474 0.541560 0.021079 0.016027 -0.391472 -0.420748 -0.266643 0.322231 -0.722491 -0.041378 0.006968 0.022932 0.017020 0.015337 0.009548 -0.063203 -0.001645 -0.001604 0.000015 0.018172 0.015477 -0.068229 -0.006987 0.005491 -0.001278 0.020205 0.061839 0.429339 -0.019544 0.033120 0.022600 0.006207 0.017405 -0.012061 -0.075396 -0.004552 0.096408 -0.011627 0.012062 -0.004845 -0.073751 0.015451 0.010567 -0.005417 0.009551 0.000232</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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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="152">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="152">Rh As As C C H C H C H C H C H C C H C H C H C H C H C C H C H C H C H C H C C H C H C H C H C H C C H C H C H C H C H C C H C H C H C H C H C C C C C F C F C Cl Cl F O Au As Cl C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H As C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="152">-0.044389 0.387230 0.346122 -0.072978 -0.122854 0.146733 -0.119576 0.130446 -0.125594 0.127014 -0.108575 0.120116 -0.113599 0.127018 -0.036130 -0.100222 0.156986 -0.103334 0.119319 -0.124367 0.126472 -0.120375 0.126194 -0.119088 0.114768 -0.073508 -0.058329 0.125341 -0.108396 0.109103 -0.126913 0.125292 -0.115626 0.127964 -0.136636 0.137118 -0.094318 -0.076838 0.189313 -0.126136 0.128090 -0.113275 0.121162 -0.111594 0.122287 -0.122569 0.123912 -0.042234 -0.118804 0.115884 -0.126832 0.145658 -0.132923 0.127091 -0.115808 0.130477 -0.134094 0.142660 -0.071695 -0.051331 0.162056 -0.114697 0.125454 -0.121663 0.121645 -0.124302 0.122015 -0.134642 0.130176 0.198067 -0.262344 0.441942 0.473656 -0.288090 -0.347457 -0.257201 -0.300806 0.538225 0.026415 0.017784 -0.395638 -0.425048 -0.298804 0.354450 -0.687961 -0.039789 -0.134180 -0.126133 -0.121212 -0.106591 -0.124526 -0.058284 -0.140100 -0.122058 -0.126633 -0.109327 -0.110314 -0.089448 -0.131183 -0.122859 -0.124909 -0.136303 -0.092029 0.110240 0.147307 0.135901 0.135832 0.139703 0.119404 0.123804 0.125872 0.125066 0.130057 0.133204 0.125409 0.126851 0.144846 0.190475 0.427462 -0.022919 -0.119789 -0.086013 -0.118866 0.132828 -0.125299 0.107213 -0.130766 0.124517 0.150362 0.122539 -0.089621 -0.125988 -0.086822 -0.133932 0.127546 -0.117144 0.166900 -0.125103 0.120206 0.128520 0.123752 -0.076172 -0.146139 -0.085860 -0.120859 0.134283 -0.102079 0.127948 -0.127036 0.124214 0.117092 0.122861</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1211.971 -24.2311200 .381 47.310 -4.1581189 .871</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.17946510e+00 1.84059666e+00 1.61667905e+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">-2.9979 4.6783 4.1092</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9108</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-560.1594 -577.8454 -606.1490</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9036 -6.3337 5.8382</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.2252 3.5392 -24.7644 1.9036 -6.3337 5.8382</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.1814 47.5110 28.7044 -94.4430 16.3677 8.7064 -13.1919 79.4615 -59.0406 -19.3325</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-37975.5048 -31503.6768 -24828.4267 81.0681 404.1915 187.1206 187.2228 -300.5344 -159.3508 -11870.9296 -10281.8905 -9150.6176 497.0202 27.3917 155.7154</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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            </propertyList>
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                         dictRef="cc:dipole"
                         size="3"
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                        <array dataType="xsd:double" dictRef="cc:distance" size="166">2.4834 2.4832 1.8299 2.3752 2.8199 1.9402 1.9454 1.9508 1.9463 1.945 1.9266 1.3954 1.3951 1.0856 1.392 1.0853 1.3924 1.0855 1.392 1.0855 1.3898 1.0843 1.3956 1.3956 1.0862 1.392 1.0852 1.3911 1.0856 1.3928 1.0856 1.3908 1.0848 1.3944 1.3984 1.0827 1.3904 1.085 1.3905 1.0857 1.3912 1.0853 1.3912 1.0851 1.3969 1.3956 1.0883 1.3902 2.4151 1.0855 1.3928 1.0859 1.3907 1.0856 1.3932 1.084 1.3999 1.3935 1.0865 1.3896 1.0856 1.3943 1.0858 1.3912 1.0855 1.3944 1.0853 1.3932 1.3971 1.0848 1.3918 1.0855 1.3909 1.0859 1.3945 1.0856 1.3903 1.0868 1.1544 1.3971 1.4052 2.3029 1.3954 1.3482 1.39 1.3342 1.3848 1.7297 1.3898 1.7227 1.3319 2.6167 2.5166 1.9336 1.9394 1.9272 2.4124 1.3987 1.395 1.3904 1.0868 1.3929 1.0856 1.3919 1.0851 1.3925 1.0852 1.0851 1.3953 1.3979 1.393 1.0858 1.3922 1.0859 1.3922 1.0855 1.3902 1.0853 1.0849 1.3968 1.3963 1.3906 1.0861 1.3939 1.0856 1.3923 1.0859 1.3929 1.0852 1.0876 1.9257 1.9444 1.9411 1.3934 1.3917 1.3922 1.0856 1.3902 1.0842 1.3931 1.0855 1.3929 1.0856 1.086 1.3976 1.3964 1.3923 1.0846 1.3922 1.0861 1.3932 1.086 1.392 1.0856 1.0858 1.3965 1.3956 1.3924 1.086 1.3907 1.0862 1.3924 1.0859 1.3922 1.0847 1.0857</array>
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                               size="166">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="277">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="277">2 2 2 2 3 3 3 70 70 1 1 1 4 4 15 1 1 1 37 37 48 2 2 5 4 4 6 5 5 8 7 7 10 9 9 12 4 4 11 2 2 16 15 15 17 16 16 19 18 18 21 20 20 23 15 15 22 2 2 27 26 26 28 27 27 30 29 29 32 31 31 34 26 26 33 3 3 38 37 37 39 38 38 38 41 40 40 43 42 42 45 37 37 44 3 3 49 48 48 50 49 49 52 51 51 54 53 53 56 48 48 55 3 3 60 59 59 61 60 60 63 62 62 65 64 64 67 59 59 66 1 1 72 72 73 71 71 74 71 71 76 72 72 78 73 73 78 74 74 76 1 1 71 71 84 83 83 83 86 86 92 39 84 84 87 86 86 88 87 87 89 88 88 90 89 89 91 86 86 90 84 84 93 92 92 94 93 93 95 94 94 96 95 95 97 92 92 96 84 84 99 98 98 100 99 99 101 100 100 102 101 101 103 98 98 102 83 83 83 120 120 131 119 119 121 120 120 123 120 120 125 121 121 127 122 122 127 123 123 125 119 119 132 131 131 134 131 131 136 132 132 138 133 133 138 85 134 134 136 119 119 143 142 142 145 142 142 147 143 143 149 144 144 149 145 145 147</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="277">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 13 13 13 15 15 15 16 16 16 18 18 18 20 20 20 22 22 22 24 24 24 26 26 26 27 27 27 29 29 29 31 31 31 33 33 33 35 35 35 37 37 37 38 38 38 39 40 40 40 42 42 42 44 44 44 46 46 46 48 48 48 49 49 49 51 51 51 53 53 53 55 55 55 57 57 57 59 59 59 60 60 60 62 62 62 64 64 64 66 66 66 68 68 68 71 71 71 71 71 72 72 72 73 73 73 74 74 74 76 76 76 78 78 78 83 83 83 83 83 84 84 84 84 84 84 85 86 86 86 87 87 87 88 88 88 89 89 89 90 90 90 91 91 91 92 92 92 93 93 93 94 94 94 95 95 95 96 96 96 97 97 97 98 98 98 99 99 99 100 100 100 101 101 101 102 102 102 103 103 103 119 119 119 119 119 119 120 120 120 121 121 121 122 122 122 123 123 123 125 125 125 127 127 127 131 131 131 132 132 132 133 133 133 134 134 134 136 136 136 137 138 138 138 142 142 142 143 143 143 144 144 144 145 145 145 147 147 147 149 149 149</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="277">3 70 71 83 70 71 83 71 83 4 15 26 15 26 26 37 48 59 48 59 59 5 13 13 6 7 7 8 9 9 10 11 11 12 13 13 11 14 14 16 24 24 17 18 18 19 20 20 21 22 22 23 24 24 22 25 25 27 35 35 28 29 29 30 31 31 32 33 33 34 35 35 33 36 36 38 46 46 39 40 40 85 41 42 42 43 44 44 45 46 46 44 47 47 49 57 57 50 51 51 52 53 53 54 55 55 56 57 57 55 58 58 60 68 68 61 62 62 63 64 64 65 66 66 67 68 68 66 69 69 72 73 73 83 83 74 75 75 76 77 77 78 79 79 78 80 80 76 81 81 84 119 84 119 119 86 92 98 92 98 98 137 87 91 91 88 104 104 89 105 105 90 106 106 91 107 107 90 108 108 93 97 97 94 109 109 95 110 110 96 111 111 97 112 112 96 113 113 99 103 103 100 114 114 101 115 115 102 116 116 103 117 117 102 118 118 120 131 142 131 142 142 121 122 122 123 124 124 125 126 126 127 128 128 127 129 129 125 130 130 132 133 133 134 135 135 136 137 137 138 139 139 138 140 140 133 136 141 141 143 144 144 145 146 146 147 148 148 149 150 150 149 151 151 147 152 152</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="277">160.7568 84.0263 100.3555 89.3723 82.3655 89.5905 109.6215 164.7695 143.3392 113.8274 107.2892 128.271 100.6201 100.2141 103.0014 135.7722 96.4977 114.1535 101.4596 99.5711 105.2727 120.8891 119.5775 119.404 120.2405 120.0973 119.6612 119.5595 120.2189 120.2216 120.0172 119.8317 120.1508 120.5796 119.9494 119.47 120.494 120.2147 119.2876 119.0182 121.6587 119.3123 120.0993 120.3618 119.5261 119.2224 120.087 120.6902 120.1929 119.7747 120.031 120.1409 120.163 119.6961 120.3006 120.4679 119.2249 121.3556 119.8188 118.7224 119.7259 120.7235 119.5487 119.5551 120.155 120.2821 120.1704 119.6214 120.2012 120.2618 120.1477 119.5905 120.5775 120.3041 119.1162 118.031 121.7655 119.8769 119.8699 119.7164 120.4058 157.4588 119.2196 120.5068 120.2731 120.2261 119.7391 120.0347 120.2871 120.1444 119.5679 120.0145 120.931 119.0521 116.8774 123.6661 119.0821 119.8875 120.779 119.3323 119.6648 119.8005 120.532 120.1193 119.7455 120.135 120.0585 120.3925 119.549 120.1898 120.1736 119.6299 118.8417 121.1196 119.9696 120.1043 119.9611 119.8863 119.1238 120.0394 120.8316 120.028 120.1046 119.8622 120.2099 119.9572 119.8303 119.9358 120.2165 119.8472 103.9467 124.8031 111.5607 132.9697 106.5734 125.7229 120.3297 113.9401 126.134 118.4402 115.3562 118.3425 121.2451 120.4002 117.9291 121.48 120.5767 120.1122 119.9419 119.937 150.2289 104.9389 96.2224 158.9635 104.7841 111.8522 114.0716 118.842 104.133 103.4849 102.8681 129.6904 118.5075 122.0906 119.1865 120.6235 120.2205 119.1404 119.8507 119.8439 120.2806 119.828 120.0039 120.164 120.3059 120.116 119.576 120.1885 120.0433 119.7554 122.5497 117.8414 119.1631 120.3176 120.2358 119.4447 120.2285 119.6374 120.1328 119.6516 120.1446 120.2014 120.1784 120.6565 119.1627 120.4343 120.1638 119.4018 121.5328 118.4183 120.0473 120.0211 120.1106 119.8643 119.9506 119.8482 120.2013 120.0699 119.9042 120.0256 120.2163 120.4863 119.2896 119.6932 120.6807 119.5806 120.6797 113.1264 115.7159 104.2292 101.6657 98.4456 121.9233 118.2322 119.8198 119.7961 120.1645 120.0288 120.4898 119.3434 120.1476 120.2298 119.694 120.0756 119.6808 119.616 120.6995 119.977 120.0005 120.0213 121.3646 119.0699 119.4542 120.1942 120.5516 119.2357 120.1662 119.2271 120.6062 120.1472 119.659 120.1897 120.2333 119.1513 120.6113 148.3324 119.7642 120.0515 120.1839 122.2583 118.2866 119.3776 120.2656 119.8521 119.8808 120.3226 120.2126 119.4636 120.0591 119.7588 120.1786 120.1082 119.3907 120.5002 119.8571 120.0424 120.1004</array>
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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A278 A279</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">70 70</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">82 82</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1685</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="g:lll">180.2695</scalar>
                     </list>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="452">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="452">3 3 3 70 70 70 71 71 71 83 83 83 2 2 2 70 70 70 71 71 71 83 83 83 2 2 3 3 70 70 2 2 3 3 70 70 1 1 15 15 26 26 1 1 4 4 26 26 1 1 4 4 15 15 1 1 48 48 59 59 1 1 37 37 59 59 1 1 37 37 48 48 2 2 13 13 2 2 5 5 4 4 6 6 5 5 8 8 7 7 10 10 9 9 12 12 2 2 24 24 2 2 16 16 15 15 17 17 16 16 19 19 18 18 21 21 20 20 23 23 2 2 35 35 2 2 27 27 26 26 28 28 27 27 30 30 29 29 32 32 31 31 34 34 3 3 46 46 3 3 38 38 37 40 37 37 39 39 38 38 38 41 41 40 40 43 43 42 42 45 45 3 3 57 57 3 3 49 49 48 48 50 50 49 49 52 52 51 51 54 54 53 53 56 56 3 3 68 68 3 3 60 60 59 59 61 61 60 60 63 63 62 62 65 65 64 64 67 67 1 1 73 73 83 83 1 1 72 72 83 83 72 72 73 73 71 71 75 75 71 71 77 77 72 72 79 79 73 73 80 80 1 1 1 71 71 71 119 119 119 1 1 1 71 71 71 84 84 84 83 83 92 92 98 98 83 83 86 86 98 98 83 83 86 86 92 92 39 84 84 91 91 84 84 87 87 86 86 104 104 87 87 105 105 88 88 106 106 89 89 107 107 84 84 97 97 84 84 93 93 92 92 109 109 93 93 110 110 94 94 111 111 95 95 112 112 84 84 103 103 84 84 99 99 98 98 114 114 99 99 115 115 100 100 116 116 101 101 117 117 83 83 131 131 142 142 83 83 120 120 142 142 83 83 120 120 131 131 119 119 122 122 119 119 121 121 120 120 124 124 120 120 126 126 121 121 128 128 122 122 129 129 119 119 133 133 119 119 132 132 131 131 135 135 131 131 137 137 131 136 132 132 139 139 133 133 140 140 119 119 144 144 119 119 143 143 142 142 146 146 142 142 148 148 143 143 150 150 144 144 151 151</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="452">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 33 33 33 33 37 37 37 37 37 37 37 37 38 38 38 38 38 38 39 40 40 40 40 42 42 42 42 44 44 44 44 48 48 48 48 48 48 48 48 49 49 49 49 51 51 51 51 53 53 53 53 55 55 55 55 59 59 59 59 59 59 59 59 60 60 60 60 62 62 62 62 64 64 64 64 66 66 66 66 71 71 71 71 71 71 71 71 71 71 71 71 71 71 71 71 72 72 72 72 73 73 73 73 74 74 74 74 76 76 76 76 83 83 83 83 83 83 83 83 83 83 83 83 83 83 83 83 83 83 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 85 86 86 86 86 86 86 86 86 87 87 87 87 88 88 88 88 89 89 89 89 90 90 90 90 92 92 92 92 92 92 92 92 93 93 93 93 94 94 94 94 95 95 95 95 96 96 96 96 98 98 98 98 98 98 98 98 99 99 99 99 100 100 100 100 101 101 101 101 102 102 102 102 119 119 119 119 119 119 119 119 119 119 119 119 119 119 119 119 119 119 120 120 120 120 120 120 120 120 121 121 121 121 122 122 122 122 123 123 123 123 125 125 125 125 131 131 131 131 131 131 131 131 132 132 132 132 133 133 133 133 133 133 134 134 134 134 136 136 136 136 142 142 142 142 142 142 142 142 143 143 143 143 144 144 144 144 145 145 145 145 147 147 147 147</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="452">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 71 71 71 71 71 71 83 83 83 83 83 83 4 4 4 4 4 4 15 15 15 15 15 15 26 26 26 26 26 26 37 37 37 37 37 37 48 48 48 48 48 48 59 59 59 59 59 59 5 5 5 5 13 13 13 13 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 24 24 24 24 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 27 27 27 27 35 35 35 35 29 29 29 29 31 31 31 31 33 33 33 33 35 35 35 35 38 38 38 38 46 46 46 46 39 39 40 40 40 40 85 42 42 42 42 44 44 44 44 46 46 46 46 49 49 49 49 57 57 57 57 51 51 51 51 53 53 53 53 55 55 55 55 57 57 57 57 60 60 60 60 68 68 68 68 62 62 62 62 64 64 64 64 66 66 66 66 68 68 68 68 72 72 72 72 72 72 73 73 73 73 73 73 83 83 83 83 74 74 74 74 76 76 76 76 78 78 78 78 78 78 78 78 84 84 84 84 84 84 84 84 84 119 119 119 119 119 119 119 119 119 86 86 86 86 86 86 92 92 92 92 92 92 98 98 98 98 98 98 137 87 87 87 87 91 91 91 91 88 88 88 88 89 89 89 89 90 90 90 90 91 91 91 91 93 93 93 93 97 97 97 97 94 94 94 94 95 95 95 95 96 96 96 96 97 97 97 97 99 99 99 99 103 103 103 103 100 100 100 100 101 101 101 101 102 102 102 102 103 103 103 103 120 120 120 120 120 120 131 131 131 131 131 131 142 142 142 142 142 142 121 121 121 121 122 122 122 122 123 123 123 123 125 125 125 125 127 127 127 127 127 127 127 127 132 132 132 132 133 133 133 133 134 134 134 134 136 136 136 136 137 137 138 138 138 138 138 138 138 138 143 143 143 143 144 144 144 144 145 145 145 145 147 147 147 147 149 149 149 149 149 149 149 149</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="452">4 15 26 4 15 26 4 15 26 4 15 26 37 48 59 37 48 59 37 48 59 37 48 59 72 73 72 73 72 73 84 119 84 119 84 119 5 13 5 13 5 13 16 24 16 24 16 24 27 35 27 35 27 35 38 46 38 46 38 46 49 57 49 57 49 57 60 68 60 68 60 68 6 7 6 7 11 14 11 14 8 9 8 9 10 11 10 11 12 13 12 13 4 14 4 14 17 18 17 18 22 25 22 25 19 20 19 20 21 22 21 22 23 24 23 24 15 25 15 25 28 29 28 29 33 36 33 36 30 31 30 31 32 33 32 33 34 35 34 35 26 36 26 36 39 40 39 40 44 47 44 47 85 85 41 42 41 42 137 43 44 43 44 45 46 45 46 37 47 37 47 50 51 50 51 55 58 55 58 52 53 52 53 54 55 54 55 56 57 56 57 48 58 48 58 61 62 61 62 66 69 66 69 63 64 63 64 65 66 65 66 67 68 67 68 59 69 59 69 74 75 74 75 74 75 76 77 76 77 76 77 84 119 84 119 78 79 78 79 78 80 78 80 76 81 76 81 74 81 74 81 86 92 98 86 92 98 86 92 98 120 131 142 120 131 142 120 131 142 87 91 87 91 87 91 93 97 93 97 93 97 99 103 99 103 99 103 133 88 104 88 104 90 108 90 108 89 105 89 105 90 106 90 106 91 107 91 107 86 108 86 108 94 109 94 109 96 113 96 113 95 110 95 110 96 111 96 111 97 112 97 112 92 113 92 113 100 114 100 114 102 118 102 118 101 115 101 115 102 116 102 116 103 117 103 117 98 118 98 118 121 122 121 122 121 122 132 133 132 133 132 133 143 144 143 144 143 144 123 124 123 124 125 126 125 126 127 128 127 128 127 129 127 129 125 130 125 130 123 130 123 130 134 135 134 135 136 137 136 137 138 139 138 139 138 140 138 140 85 85 136 141 136 141 134 141 134 141 145 146 145 146 147 148 147 148 149 150 149 150 149 151 149 151 147 152 147 152 145 152 145 152</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="452">78.6041 -31.7891 -154.8602 33.4387 -76.9544 159.9744 -161.3019 88.3049 -34.7662 -110.4388 139.168 16.0969 137.456 23.6473 -86.3288 -177.1786 69.0127 -40.9634 15.7911 -98.0176 152.0063 -32.9391 -146.7477 103.2761 -50.3643 -179.6923 113.0673 -16.2607 55.2066 -74.1214 -109.22 74.1146 67.6275 -109.038 171.6763 -4.9891 -83.6263 92.2127 30.7895 -153.3715 136.2376 -47.9233 7.4848 -173.7231 -111.7793 67.0128 145.0144 -36.1935 22.1174 -161.6231 153.8002 -29.9403 -102.6793 73.5802 76.9255 -109.6482 -171.1247 2.3016 -63.2614 110.165 69.2302 -103.6648 -70.1426 116.9623 -173.5114 13.5935 -27.1388 155.8855 123.5562 -53.4195 -131.6762 51.3482 -4.5082 175.1186 179.6457 -0.7276 -175.4627 5.2493 0.4386 -178.8494 -179.5615 0.3807 0.0675 -179.9904 -179.9598 0.2621 -0.0181 -179.7961 179.8124 -0.5517 0.0347 179.6706 0.2006 179.4952 179.8405 -0.8649 -2.67 178.6321 178.5091 -0.1888 -178.7267 2.2155 0.0619 -178.9958 179.8683 0.0953 1.163 -178.6101 179.6954 0.1261 -0.0743 -179.6436 179.6876 -0.2527 0.1176 -179.8228 0.1587 179.2281 -179.7819 -0.7125 -6.5241 173.9774 177.1765 -2.322 -174.2133 6.3288 2.1444 -177.3135 179.6212 0.6316 0.1218 -178.8677 -179.6846 1.2723 1.3333 -177.7098 178.5738 -1.4455 -0.469 179.5118 -0.2778 179.1865 179.7031 -0.8327 -7.035 173.9859 179.4101 0.4309 -173.7809 5.6509 -0.4733 178.9585 -40.243 138.729 179.9942 -0.2589 1.0205 -179.2325 -101.0664 -179.7974 0.1271 -0.0532 179.8714 -179.8952 -0.168 0.0295 179.7567 0.3422 -179.1003 -179.9287 0.6288 5.2497 -174.3432 178.4849 -1.108 173.1045 -5.9499 0.3569 -178.6974 -179.5662 1.0224 0.8387 -178.5726 179.6521 -0.179 0.246 -179.5851 179.5312 -0.5654 -0.2998 179.6036 0.4738 179.5333 -179.6223 -0.5628 -1.2425 -178.7125 175.7688 -1.7013 179.0606 -0.6834 2.1187 -177.6252 179.4136 0.2361 1.938 -177.2396 179.987 0.8153 0.8237 -178.348 179.0174 -0.3962 -0.1557 -179.5694 -1.0694 178.6755 179.5147 -0.7404 -131.6636 49.3819 5.2621 -173.6924 147.1901 -31.7643 123.3092 -59.8747 -2.8668 173.9494 -154.7825 22.0336 -88.2899 88.6579 54.9575 -128.0948 -4.0932 177.1752 174.9194 -3.8122 -0.5916 178.042 -177.4936 1.1399 -0.0051 -178.9225 178.7377 -0.1798 2.1365 -178.946 -176.51 2.4075 18.2989 136.1569 -102.2099 13.834 131.6921 -106.6747 -165.0333 -47.1752 74.4579 27.0411 151.3849 -96.0987 31.891 156.2348 -91.2488 -151.2472 -26.9034 85.613 50.0402 -124.5809 -73.6118 111.7671 179.1376 4.5166 -93.4668 78.7997 28.733 -159.0005 136.442 -51.2915 -158.6129 20.9343 76.7045 -103.7483 -31.4961 148.0511 179.9589 -175.9164 2.6307 -1.1358 177.4114 174.6129 -4.0808 0.0271 -178.6665 1.546 179.7381 -177.0167 1.1754 -0.8395 178.4186 -179.0236 0.2345 -0.2614 179.2035 -179.5183 -0.0534 0.6678 179.3652 -178.8 -0.1026 170.5577 -9.9549 -1.6106 177.8767 -171.0359 8.8349 1.5006 -178.6287 0.3886 179.9771 -179.1028 0.4858 0.9617 -179.6074 -178.6248 0.8061 -1.073 179.4954 179.4964 0.0648 -0.1638 179.9645 179.2763 -0.5955 179.405 0.1363 -0.135 -179.4037 -179.7995 -2.2644 -0.2453 177.2898 0.3691 -179.6141 179.6396 -0.3436 -0.2227 179.9669 179.7604 -0.05 -0.1596 -179.1408 179.6507 0.6694 0.3925 -177.17 179.3859 1.8234 141.1315 -40.6811 12.6998 -169.1127 -89.2509 88.9365 134.1374 -42.0068 -92.9654 90.8904 11.4258 -164.7185 145.3219 -37.9018 12.6569 -170.5668 -93.8658 82.9105 178.1372 -3.0503 -0.0221 178.7904 -177.5081 4.0822 0.7187 -177.691 -0.6098 179.1219 -179.424 0.3078 -0.7785 179.9207 177.6184 -1.6824 0.55 -179.8428 -179.1807 0.4264 0.143 -179.464 179.4362 -0.1709 -174.8601 3.5632 1.2695 179.6929 173.9993 -6.2437 -2.2197 177.5372 0.5633 179.8306 -177.8807 1.3866 1.343 -177.9235 -178.4106 2.323 -28.415 151.3409 -1.4518 178.7731 179.2848 -0.4903 0.5004 -179.7247 179.7561 -0.4691 177.4608 -2.9828 0.7185 -179.7251 -176.6985 2.9048 0.1732 179.7765 -0.9284 179.7526 179.5153 0.1964 -0.8569 179.5033 179.5368 -0.103 0.2426 -179.6253 179.5586 -0.3092 0.6477 -179.4845 -179.7165 0.1513</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">saddle point</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="450">-0.00298 -0.00001 0.00091 0.00157 0.00184 0.00222 0.00235 0.00389 0.00395 0.00556 0.00663 0.00720 0.00796 0.00847 0.00961 0.00975 0.01087 0.01117 0.01130 0.01224 0.01229 0.01272 0.01301 0.01334 0.01380 0.01438 0.01484 0.01503 0.01536 0.01578 0.01606 0.01629 0.01684 0.01715 0.01726 0.01728 0.01751 0.01752 0.01764 0.01770 0.01781 0.01790 0.01791 0.01795 0.01798 0.01807 0.01810 0.01815 0.01825 0.01828 0.01831 0.01834 0.01850 0.01857 0.01863 0.01871 0.01886 0.01905 0.01935 0.01964 0.01994 0.02006 0.02096 0.02123 0.02133 0.02186 0.02200 0.02202 0.02256 0.02256 0.02279 0.02295 0.02320 0.02346 0.02354 0.02362 0.02368 0.02405 0.02429 0.02443 0.02456 0.02476 0.02477 0.02498 0.02513 0.02521 0.02541 0.02557 0.02574 0.02578 0.02580 0.02587 0.02592 0.02603 0.02612 0.02615 0.02617 0.02632 0.02648 0.02658 0.02672 0.02680 0.02712 0.02717 0.02742 0.02757 0.02780 0.02790 0.02797 0.02816 0.02841 0.02851 0.02869 0.02881 0.02899 0.02912 0.02918 0.02925 0.02933 0.02942 0.02952 0.02956 0.02961 0.02965 0.02967 0.02975 0.02979 0.02987 0.02991 0.02997 0.03012 0.03020 0.03026 0.03042 0.03048 0.03061 0.03097 0.03119 0.03160 0.03267 0.03310 0.03411 0.03458 0.03781 0.04030 0.04199 0.04440 0.04640 0.04900 0.04981 0.05243 0.06033 0.06277 0.06454 0.06708 0.07314 0.07617 0.08040 0.08482 0.08966 0.09763 0.10203 0.10496 0.10667 0.10964 0.11000 0.11052 0.11071 0.11102 0.11132 0.11161 0.11174 0.11203 0.11214 0.11218 0.11295 0.11525 0.11643 0.11665 0.11676 0.11733 0.11786 0.11829 0.11854 0.11874 0.11944 0.11952 0.11981 0.12003 0.12124 0.12255 0.12265 0.12276 0.12283 0.12323 0.12352 0.12369 0.12383 0.12389 0.12416 0.12423 0.12446 0.12457 0.12471 0.12481 0.12494 0.12529 0.12540 0.12582 0.12596 0.12651 0.12667 0.12704 0.12992 0.13018 0.13060 0.13097 0.13125 0.13186 0.13275 0.13349 0.13372 0.13378 0.13453 0.13495 0.13595 0.13997 0.14233 0.14624 0.14783 0.15318 0.15682 0.15761 0.15942 0.16021 0.16091 0.16243 0.16279 0.16371 0.16403 0.16650 0.16699 0.16777 0.16809 0.17145 0.17265 0.17375 0.17910 0.18144 0.18856 0.19099 0.19203 0.19213 0.19266 0.19309 0.19320 0.19359 0.19368 0.19409 0.19420 0.19436 0.19445 0.19456 0.19467 0.19478 0.19487 0.19503 0.19541 0.19561 0.19565 0.19599 0.19612 0.19647 0.19662 0.19781 0.19935 0.20110 0.20428 0.20687 0.21034 0.21304 0.21887 0.22135 0.22378 0.22536 0.22809 0.23015 0.23263 0.23974 0.24133 0.24212 0.24311 0.24993 0.25781 0.25817 0.26158 0.26705 0.26965 0.27926 0.28204 0.28498 0.28540 0.28639 0.28684 0.28740 0.28800 0.28894 0.28939 0.29073 0.29174 0.29349 0.30295 0.31446 0.33211 0.33324 0.34881 0.36109 0.36139 0.36333 0.36363 0.36473 0.36480 0.36505 0.36515 0.36541 0.36570 0.36584 0.36589 0.36614 0.36622 0.36633 0.36643 0.36649 0.36651 0.36663 0.36671 0.36684 0.36706 0.36714 0.36738 0.36749 0.36763 0.36764 0.36771 0.36777 0.36789 0.36803 0.36813 0.36825 0.36828 0.36841 0.36863 0.36872 0.36905 0.36916 0.36932 0.36966 0.36968 0.36997 0.37013 0.37015 0.37027 0.37036 0.37052 0.37073 0.37081 0.37138 0.37172 0.37249 0.37334 0.37344 0.37424 0.37504 0.37764 0.37934 0.38527 0.39318 0.41003 0.42185 0.42426 0.42617 0.42675 0.42715 0.42819 0.42830 0.42898 0.42947 0.42966 0.43035 0.43048 0.43168 0.43240 0.43283 0.43300 0.43365 0.43373 0.43465 0.43521 0.43556 0.43618 0.43638 0.43695 0.43986 0.46991 0.47641 0.48509 0.48603 0.48658 0.48674 0.48712 0.48735 0.48789 0.48809 0.48825 0.48836 0.48883 0.48899 0.48966 0.48995 0.49014 0.49026 0.49042 0.49065 0.49081 0.49116 0.49123 0.49158 0.49260 0.49326 0.49473 0.50099 0.50998 0.52371 0.52445 0.52552 0.52566 0.52590 0.52619 0.52659 0.52715 0.52800 0.52902 0.52929 0.53049 0.54288 0.56436 0.71951 1.00350 1.13604 1.17863</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R82       R4       D225      D224      D232</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                   -0.39550   0.35711   0.24096   0.22368  -0.17978</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R5        R92      D227       A9       D233</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 89.01 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">0.01200761 0.00007338 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00004164 0.00000148 0.00000148</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="897">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 R157 R158 R159 R160 R161 R162 R163 R164 R165 R166 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452</array>
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-3.13819 0.00214 -0.00093 3.13940 -3.13976 -0.00291 0.00057 3.13742 0.00601 -3.12596 -3.14029 0.01092 0.09326 -3.04116 3.11568 -0.01874 3.01964 -0.10526 0.00588 -3.11903 -3.13428 0.01751 0.01445 -3.11695 3.13542 -0.00331 0.00412 -3.13462 3.13363 -0.00943 -0.00511 3.13502 0.00811 3.13311 -3.13494 -0.00994 -0.02187 -3.11905 3.06757 -0.02961 3.12512 -0.01205 0.03691 -3.10026 3.13123 0.00407 0.03396 -3.09319 3.14135 0.01423 0.01444 -3.11268 3.12448 -0.00690 -0.00267 -3.13405 -0.01864 3.11854 3.13312 -0.01288 -2.29925 0.86003 0.09112 -3.03278 2.56662 -0.55729 2.15286 -1.04407 -0.04978 3.03648 -2.70006 0.38620 -1.54227 1.53962 0.95642 -2.24488 -0.07077 3.09247 3.05411 -0.06583 -0.01010 3.10787 -3.09786 0.02011 -0.00019 -3.12316 3.11994 -0.00303 0.03698 -3.12323 -3.08121 0.04176 0.32477 2.38115 -1.77935 0.24364 2.30001 -1.86048 -2.87593 -0.81956 1.30313 0.47043 2.63810 -1.68110 0.56226 2.72994 -1.58927 -2.64069 -0.47302 1.49096 0.87088 -2.17724 -1.28616 1.94891 3.12512 0.07700 -1.62231 1.38216 0.51027 -2.76844 2.39010 -0.88862 -2.77029 0.36344 1.33582 -1.81363 -0.55246 2.58127 3.14157 -3.07094 0.04508 -0.02004 3.09599 3.04822 -0.07062 0.00072 -3.11813 0.02702 3.13703 -3.08928 0.02073 -0.01453 3.11404 -3.12440 0.00417 -0.00466 3.12763 -3.13321 -0.00092 0.01156 3.13048 -3.12077 -0.00186 2.97474 -0.17601 -0.02807 3.10437 -2.98312 0.15552 0.02605 -3.11849 0.00679 3.14094 -3.12573 0.00843 0.01683 -3.13456 -3.11729 0.01450 -0.01886 3.13315 3.13254 0.00136 -0.00268 -3.14134 3.12865 -0.01001 3.13114 0.00224 -0.00246 -3.13137 -3.13807 -0.03914 -0.00422 3.09472 0.00647 -3.13477 3.13541 -0.00583 -0.00380 3.14101 3.13744 -0.00094 -0.00291 -3.12681 3.13546 0.01156 0.00690 -3.09250 3.13101 0.03161 2.48135 -0.69055 0.24187 -2.93003 -1.53788 1.57341 2.34354 -0.73201 -1.62222 1.58542 0.20135 -2.87420 2.53573 -0.66255 0.21948 -2.97879 -1.63906 1.44586 3.10958 -0.05245 -0.00124 3.11991 -3.09893 0.07136 0.01302 -3.09988 -0.00990 3.12650 -3.13108 0.00532 -0.01355 3.14050 3.09911 -0.03003 0.00937 -3.13925 -3.12702 0.00755 0.00234 -3.13223 3.13133 -0.00323 -3.05341 0.06073 0.02188 3.13602 3.03818 -0.10766 -0.03866 3.09869 0.01008 3.13875 -3.10442 0.02425 0.02359 -3.10539 -3.11370 0.04051 -0.49408 2.64325 -0.02535 3.12015 3.12923 -0.00844 0.00855 -3.13696 3.13734 -0.00817 3.09648 -0.05241 0.01219 -3.13670 -3.08260 0.05222 0.00401 3.13883 -0.01671 3.13703 3.13218 0.00273 -0.01572 3.13221 3.13259 -0.00266 0.00498 -3.13449 3.13437 -0.00510 0.01120 -3.13252 -3.13681 0.00266</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000019 0.000002 0.092799 0.012011</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.642849e-08</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">-0.2647624112</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">C79H60As4AuCl3F3ORh</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">0.0217593 0.0191830 0.0170466</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= 0 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="8">Defaulting to unpruned grid for atomic number 79.</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= 1438 1447 1447 1454 1460 MxSgAt= 152 MxSgA2= 152.</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">-13979.6908342233</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-13979.6908342</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">1.380828957461e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.046408096785e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.401804640344e+04</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=    10020168 IEndB=    10020168 NGot= 13421772800 MDV= 13415076215</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX= 13415076215 LenY= 13411769273</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=   152.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process    153 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">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 13421769562 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 96.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 459 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">459 vectors produced by pass 0 Test12= 5.20D-13 1.00D-09 XBig12= 5.87D+02 4.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">459 vectors produced by pass 1 Test12= 5.20D-13 1.00D-09 XBig12= 7.53D+01 7.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">459 vectors produced by pass 2 Test12= 5.20D-13 1.00D-09 XBig12= 2.25D+00 1.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">459 vectors produced by pass 3 Test12= 5.20D-13 1.00D-09 XBig12= 4.31D-02 1.85D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">456 vectors produced by pass 4 Test12= 5.20D-13 1.00D-09 XBig12= 5.71D-04 1.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">456 vectors produced by pass 5 Test12= 5.20D-13 1.00D-09 XBig12= 5.19D-06 1.61D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">456 vectors produced by pass 6 Test12= 5.20D-13 1.00D-09 XBig12= 4.20D-08 1.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">167 vectors produced by pass 7 Test12= 5.20D-13 1.00D-09 XBig12= 2.97D-10 7.40D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 8 Test12= 5.20D-13 1.00D-09 XBig12= 1.94D-12 6.10D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 5.20D-13 1.00D-09 XBig12= 1.54D-14 5.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 3401 with 459 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 1002.89 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /ichec/packages/gaussian/09e01/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT820949S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2020-03-20T09:17:14.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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2.70551 2.70870 2.70973 2.71169 2.71536 2.71684 2.72134 2.72224 2.72646 2.72735 2.72936 2.73030 2.73260 2.73475 2.73493 2.73801 2.73878 2.74018 2.74131 2.74174 2.74483 2.74655 2.74706 2.74790 2.75156 2.75429 2.75562 2.75872 2.76074 2.76492 2.76652 2.76958 2.77469 2.77630 2.78074 2.78402 2.78571 2.79362 2.80197 2.80308 2.80581 2.81133 2.81582 2.81659 2.82022 2.82500 2.82833 2.82933 2.83100 2.83289 2.83394 2.83641 2.83930 2.84360 2.84524 2.84665 2.84839 2.85381 2.85619 2.86489 2.86559 2.86988 2.87212 2.87726 2.87922 2.88194 2.88534 2.88680 2.89215 2.90316 2.91296 2.92937 2.93193 2.93352 2.93664 2.93850 2.94054 2.94171 2.94659 2.95337 2.95487 2.95535 2.96306 2.99146 3.06539 3.06746 3.07008 3.07038 3.07448 3.07541 3.07839 3.07857 3.08272 3.08613 3.08950 3.09438 3.14629 3.15671 3.15964 3.16232 3.16539 3.16580 3.16611 3.16892 3.16991 3.17702 3.17770 3.18099 3.18297 3.19382 3.28139 3.28567 3.28810 3.29180 3.29461 3.29566 3.30147 3.30695 3.30820 3.31312 3.31670 3.31940 3.32330 3.32739 3.33518 3.33746 3.34178 3.34219 3.34374 3.34450 3.34509 3.34920 3.35077 3.35323 3.35405 3.35702 3.37371 3.37723 3.38128 3.38340 3.38432 3.38564 3.39455 3.39557 3.39965 3.40244 3.40408 3.40727 3.41021 3.42793 3.42981 3.42986 3.43215 3.43271 3.43450 3.43535 3.43718 3.44125 3.44400 3.44865 3.44986 3.45543 3.48957 3.51949 3.52968 3.53558 3.54079 3.54271 3.54660 3.54935 3.55035 3.55142 3.55556 3.55771 3.55945 3.56238 3.63472 3.63879 3.64209 3.64281 3.64693 3.64954 3.65352 3.65678 3.66017 3.66331 3.66621 3.67152 4.00148 4.00433 4.00580 4.00666 4.00910 4.00972 4.01219 4.01329 4.01799 4.02371 4.02539 4.02606 7.36373 7.37013 7.39804 7.45626 17.83517 22.50541</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="152">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="152">Rh As As C C H C H C H C H C H C C H C H C H C H C H C C H C H C H C H C H C C H C H C H C H C H C C H C H C H C H C H C C H C H C H C H C H C C C C C F C F C Cl Cl F O Au As Cl C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H As C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="152">-0.044389 0.387230 0.346122 -0.072978 -0.122854 0.146733 -0.119576 0.130446 -0.125594 0.127014 -0.108575 0.120116 -0.113599 0.127018 -0.036130 -0.100222 0.156986 -0.103334 0.119319 -0.124367 0.126472 -0.120375 0.126194 -0.119088 0.114768 -0.073508 -0.058329 0.125341 -0.108396 0.109103 -0.126913 0.125292 -0.115626 0.127964 -0.136636 0.137118 -0.094318 -0.076838 0.189313 -0.126136 0.128090 -0.113275 0.121162 -0.111594 0.122287 -0.122569 0.123912 -0.042234 -0.118804 0.115884 -0.126832 0.145658 -0.132923 0.127091 -0.115808 0.130477 -0.134094 0.142660 -0.071695 -0.051331 0.162056 -0.114697 0.125454 -0.121663 0.121645 -0.124301 0.122015 -0.134642 0.130176 0.198066 -0.262344 0.441942 0.473656 -0.288090 -0.347457 -0.257201 -0.300806 0.538225 0.026415 0.017784 -0.395638 -0.425048 -0.298804 0.354450 -0.687961 -0.039789 -0.134180 -0.126133 -0.121212 -0.106591 -0.124526 -0.058284 -0.140100 -0.122058 -0.126633 -0.109327 -0.110315 -0.089448 -0.131184 -0.122859 -0.124909 -0.136303 -0.092029 0.110240 0.147307 0.135901 0.135832 0.139703 0.119404 0.123804 0.125872 0.125066 0.130057 0.133204 0.125409 0.126851 0.144846 0.190475 0.427462 -0.022919 -0.119789 -0.086013 -0.118866 0.132828 -0.125299 0.107213 -0.130766 0.124517 0.150362 0.122539 -0.089621 -0.125988 -0.086822 -0.133932 0.127546 -0.117144 0.166900 -0.125103 0.120206 0.128520 0.123752 -0.076172 -0.146139 -0.085860 -0.120859 0.134283 -0.102079 0.127948 -0.127036 0.124214 0.117092 0.122861</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="92">1 2 3 4 5 7 9 11 13 15 16 18 20 22 24 26 27 29 31 33 35 37 38 40 42 44 46 48 49 51 53 55 57 59 60 62 64 66 68 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 99 100 101 102 103 119 120 121 122 123 125 127 131 132 133 134 136 138 142 143 144 145 147 149</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="92">Rh As As C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C F C F C Cl Cl F O Au As Cl C C C C C C C C C C C C C C C C C C As C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="92">-0.044389 0.387230 0.346122 -0.072978 0.023880 0.010869 0.001420 0.011540 0.013419 -0.036130 0.056764 0.015985 0.002105 0.005819 -0.004320 -0.073508 0.067012 0.000707 -0.001620 0.012338 0.000482 -0.094318 0.112475 0.001955 0.007887 0.010693 0.001343 -0.042234 -0.002920 0.018826 -0.005832 0.014668 0.008566 -0.071695 0.110725 0.010757 -0.000018 -0.002286 -0.004466 0.198066 -0.262344 0.441942 0.473656 -0.288090 -0.347457 -0.257201 -0.300806 0.538225 0.026415 0.017784 -0.395638 -0.425048 -0.298804 0.354450 -0.687961 -0.039789 -0.023940 0.021174 0.014689 0.029241 0.015177 -0.058284 -0.020696 0.001746 -0.000761 0.015739 0.019743 -0.089448 0.002021 0.002551 0.001942 0.008543 0.098446 0.427462 -0.022919 0.013039 0.021200 0.005651 0.025063 -0.008227 -0.089621 0.001558 0.080077 -0.013725 0.011376 -0.001351 -0.076172 -0.011855 0.042088 0.003355 0.015014 -0.004175</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00004</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">1038.758 -22.1081014 .373 24.942 15.142 955.550</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1196.514 -26.3071210 .296 33.254 8.0971185 .615</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.17946405e+00 1.84059677e+00 1.61667845e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.03875845e+03 -2.21080803e+01 1.01437339e+03 2.49416474e+01 1.51418625e+01 9.55549965e+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">-38.5715 -8.7346 -5.8093 -0.0030 0.0054 0.0058 2.6239 7.3606 15.9384</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="450">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">9.472250</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">21.810661</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">8.512370</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">19.600455</scalar>
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               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9108</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-560.1594 -577.8454 -606.1490</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9036 -6.3337 5.8382</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.2252 3.5392 -24.7644 1.9036 -6.3337 5.8382</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.1812 47.5113 28.7043 -94.4430 16.3677 8.7064 -13.1918 79.4616 -59.0407 -19.3325</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-37975.5045 -31503.6765 -24828.4265 81.0680 404.1911 187.1208 187.2227 -300.5350 -159.3507 -11870.9295 -10281.8902 -9150.6178 497.0202 27.3918 155.7153</array>
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.117E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.236E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">1.1721905</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">1.2590587</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C79H60As4Au1Cl3F3O1Rh1)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.24989 1.7959797 -1.6139433</array>
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