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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/home/programes/qq/gaussian/g16.A03/g16/l1.exe "/home/qq/baeza/1-4-CuB-mig/a-subst/TS1/pruebas/conformersTS1/Gau-3738.inp" -scrdir="/home/qq/baeza/1-4-CuB-mig/a-subst/TS1/pruebas/conformersTS1/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=16GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=TS1-R1a-SMD.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(ts,calcfc,noeigentest,maxstep=1) freq wb97xd/genecp scrf=(smd,</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=1,10=4,11=1,18=20,26=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=1,70=32201,71=2,72=20,74=-58,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=20/2</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=1,8=1,10=4,11=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=1,70=32205,71=1,72=20,74=-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=5,53=20/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=1,11=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>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="149">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="149">63 12 1 1 12 31 31 11 16 16 12 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 16 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 1 11 12 12 16 16 12 1 12 1 12 12 12 1 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="149">62.9295992 12.0000000 1.0078250 1.0078250 12.0000000 30.9737634 30.9737634 11.0093053 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 11.0093053 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="149">3 0 1 1 0 1 1 3 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 3 0 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="149">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /home/programes/qq/gaussian/g16.A03/g16/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="161">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">1 1 1 1 1 2 2 2 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 21 21 22 22 22 23 23 24 24 25 26 30 30 31 31 31 32 32 33 33 34 35 39 39 40 40 40 41 41 42 42 43 44 48 48 49 49 49 50 50 51 51 52 53 59 59 60 60 60 61 61 62 62 63 64 75 75 77 77 77 81 81 81 85 85 85 89 89 89 93 93 93 97 97 97 101 101 101 102 102 103 103 105 105 106 106 107 107 108 109 110 110 112 112 114 114 114 115 115 116 119 119 119 120 120 120 121 121 121 122 122 122 137 137 137 138 138 139 139 140 140 142 142 144 148</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">2 5 6 7 8 3 4 5 136 148 21 30 59 39 48 76 9 10 11 12 12 93 97 85 89 16 17 20 17 70 76 16 18 76 19 72 23 24 25 26 29 26 71 25 27 28 73 32 33 34 35 38 35 36 34 74 75 37 41 42 43 44 47 44 45 43 74 75 46 50 51 52 53 58 53 54 52 55 56 57 61 62 63 64 69 64 65 63 66 67 68 77 81 78 79 80 82 83 84 86 87 88 90 91 92 94 95 96 98 99 100 102 103 148 104 105 106 107 108 109 110 111 112 113 114 115 116 117 116 118 115 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 138 139 148 140 141 142 143 144 145 144 146 147 149</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="161">2.0658 2.0845 2.306 2.3353 2.0866 1.0886 1.0909 1.4446 1.0882 1.5206 1.8428 1.8417 1.8405 1.8406 1.8448 1.8383 1.3889 1.386 1.4414 1.4424 1.5644 1.5282 1.5216 1.5294 1.521 1.3919 1.3952 1.0859 1.39 1.0877 1.4019 1.3945 1.0861 1.3952 1.0858 1.0858 1.4004 1.3952 1.392 1.3944 1.0859 1.3916 1.0864 1.3927 1.0834 1.0856 1.0859 1.3934 1.3959 1.3958 1.3927 1.0845 1.3929 1.0853 1.3927 1.3751 1.5286 1.0853 1.397 1.3976 1.3942 1.393 1.0844 1.3906 1.0853 1.3949 1.3734 1.5291 1.0853 1.4018 1.3974 1.3919 1.394 1.086 1.3909 1.0868 1.3941 1.0851 1.086 1.086 1.3981 1.4008 1.3932 1.3933 1.0861 1.3927 1.0853 1.3917 1.0855 1.0859 1.0858 1.5305 1.5468 1.0932 1.0932 1.0947 1.0949 1.0949 1.0941 1.0941 1.0941 1.0947 1.0944 1.0921 1.0951 1.0924 1.094 1.0946 1.0922 1.095 1.0943 1.3489 1.493 1.5454 1.0911 1.55 1.4016 1.3996 1.3762 1.3723 1.3905 1.0847 1.3933 1.0864 1.4463 1.4436 1.3944 1.086 1.3919 1.0861 1.5642 1.5205 1.5289 1.5298 1.5186 1.086 1.0948 1.0941 1.0919 1.0937 1.094 1.0945 1.093 1.094 1.0943 1.0949 1.0941 1.0904 1.3942 1.3985 1.5206 1.397 1.0863 1.3888 1.0858 1.391 1.0864 1.397 1.0868 1.0862 1.096</array>
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                               size="161">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="288">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 A280 A281 A282 A283 A284 A285 A286 A287 A288</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="288">2 2 2 5 5 5 6 6 7 1 1 3 3 4 1 1 2 2 136 1 1 1 21 21 30 1 1 1 39 39 48 1 1 9 8 8 9 9 9 12 12 93 10 10 10 11 11 85 16 16 17 17 17 70 16 16 18 13 13 15 13 13 14 6 6 23 25 25 26 21 21 26 21 21 25 22 22 24 22 22 23 6 6 32 34 34 35 30 30 35 30 30 34 31 31 33 31 31 32 7 7 41 43 43 44 39 39 44 39 39 43 40 40 42 40 40 41 7 7 50 52 52 53 48 48 53 48 48 52 49 49 51 49 49 50 6 6 61 63 63 64 59 59 64 59 59 63 60 60 62 60 60 61 33 34 34 34 43 43 77 7 7 14 75 75 75 78 78 79 75 75 75 82 82 83 12 12 12 86 86 87 12 12 12 90 90 91 11 11 11 94 94 95 11 11 11 98 98 99 102 102 103 101 101 104 101 101 106 102 102 108 103 103 110 103 103 112 105 105 106 106 116 107 107 116 108 108 108 115 115 119 109 109 109 114 114 121 110 110 112 114 114 114 124 124 125 114 114 114 127 127 128 115 115 115 130 130 131 115 115 115 133 133 134 138 138 139 137 137 140 137 137 142 138 138 144 139 139 144 140 140 142 5 5 5 101 101 137</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="288">1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 64 64 64 74 75 75 75 75 75 75 76 76 76 77 77 77 77 77 77 81 81 81 81 81 81 85 85 85 85 85 85 89 89 89 89 89 89 93 93 93 93 93 93 97 97 97 97 97 97 101 101 101 102 102 102 103 103 103 105 105 105 106 106 106 107 107 107 108 109 110 110 110 112 112 112 114 114 114 114 114 114 115 115 115 115 115 115 116 116 116 119 119 119 119 119 119 120 120 120 120 120 120 121 121 121 121 121 121 122 122 122 122 122 122 137 137 137 138 138 138 139 139 139 140 140 140 142 142 142 144 144 144 148 148 148 148 148 148</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="288">6 7 8 6 7 8 7 8 8 3 4 4 5 5 136 148 136 148 148 21 30 59 30 59 59 39 48 76 48 76 76 9 10 10 11 12 12 93 97 93 97 97 11 85 89 85 89 89 17 20 20 70 76 76 18 76 76 15 19 19 14 72 72 23 24 24 26 29 29 26 71 71 25 27 27 24 28 28 23 73 73 32 33 33 35 38 38 35 36 36 34 74 74 33 75 75 32 37 37 41 42 42 44 47 47 44 45 45 43 74 74 42 75 75 41 46 46 50 51 51 53 58 58 53 54 54 52 55 55 51 56 56 50 57 57 61 62 62 64 69 69 64 65 65 63 66 66 62 67 67 61 68 68 42 43 77 81 77 81 81 14 15 15 78 79 80 79 80 80 82 83 84 83 84 84 86 87 88 87 88 88 90 91 92 91 92 92 94 95 96 95 96 96 98 99 100 99 100 100 103 148 148 104 105 105 106 107 107 108 109 109 110 111 111 112 113 113 114 115 116 117 117 116 118 118 115 119 120 119 120 120 114 121 122 121 122 122 112 123 123 124 125 126 125 126 126 127 128 129 128 129 129 130 131 132 131 132 132 133 134 135 134 135 135 139 148 148 140 141 141 142 143 143 144 145 145 144 146 146 142 147 147 101 137 149 137 149 149</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="288">131.575 115.583 62.1263 127.5077 105.2396 102.8404 112.5912 100.9839 105.0525 117.4927 116.5369 112.5697 117.4081 116.5016 109.2125 122.675 114.8596 118.9966 114.5295 121.5703 110.2488 114.1047 100.1691 105.1952 103.2843 116.3864 111.1798 116.3028 103.2792 104.9472 103.1667 125.0958 123.3952 110.1256 108.8102 108.5836 102.0124 107.1174 108.782 113.158 114.9354 110.1651 102.2036 106.7983 108.8683 113.0642 114.8497 110.365 119.8299 120.0796 120.0896 119.7939 120.4611 119.7379 119.5964 120.2301 120.1732 120.2413 120.1288 119.6291 119.9808 120.4922 119.5184 122.4629 118.4041 119.1038 119.8528 120.1397 120.0053 120.3301 120.0765 119.5918 120.6096 119.4598 119.9245 119.9736 120.4929 119.5281 120.1237 120.1343 119.7411 125.3722 116.7446 117.8489 120.8207 120.0049 119.1739 120.1759 119.8358 119.9809 123.4427 116.7433 119.8133 117.1714 125.1281 117.6706 120.5195 119.7157 119.7642 123.6757 118.3209 117.6143 120.9177 119.9629 119.1188 120.4602 119.6701 119.8502 123.2867 117.229 119.4815 117.3143 124.7075 117.9634 120.3553 119.7934 119.8486 117.1588 123.6819 119.0388 119.6644 120.1472 120.1883 120.4364 119.6866 119.8761 120.364 120.3643 119.2702 120.2833 120.167 119.5497 120.2035 120.2021 119.5916 124.1582 116.6433 119.1984 119.8302 120.1295 120.0389 120.2408 120.3367 119.4224 120.433 119.4684 120.0759 120.0415 120.2389 119.7191 120.2486 120.0957 119.6548 115.8335 107.1913 111.8794 108.2337 111.8603 108.4561 109.0955 117.0596 123.6662 119.2431 110.5986 110.7139 111.624 106.5477 108.6142 108.5762 110.1478 110.1366 111.392 108.609 108.2717 108.2057 108.9053 111.7535 111.2359 108.296 108.0027 108.5339 109.7117 111.455 110.6837 107.9831 108.0658 108.8402 110.8947 108.9741 111.644 108.0875 108.6275 108.5189 111.617 110.6748 109.6514 108.6813 108.0936 108.0173 118.9438 122.3414 118.5884 116.6647 127.4933 115.7185 122.1569 119.6355 118.1937 121.1182 126.3652 112.4781 120.8796 119.864 119.2562 121.0469 119.0772 119.8621 107.0588 106.7095 120.3046 119.5307 120.1624 120.1133 119.6934 120.1916 101.9709 109.0561 107.1092 114.852 112.7882 110.4052 101.6925 106.8642 109.1433 113.0702 115.1534 110.2082 119.4596 120.2418 120.2985 110.3934 109.8778 111.6007 108.0497 108.6645 108.1562 109.0546 111.4151 111.1424 108.315 108.2712 108.5499 108.881 111.3775 111.4166 108.5605 107.9037 108.5996 110.4216 109.6057 111.5693 108.2854 108.9235 107.9446 118.1559 123.3184 118.4726 120.8783 119.8961 119.2152 121.3416 118.5482 120.1078 120.3407 119.5673 120.0917 120.018 119.6626 120.3184 119.2483 120.3794 120.369 113.9684 109.9592 108.0425 113.611 104.6248 106.0354</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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="453">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 D453</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="453">6 6 7 7 8 8 6 6 7 7 8 8 2 2 2 5 5 5 7 7 7 8 8 8 2 2 2 5 5 5 6 6 6 8 8 8 2 2 5 5 6 6 7 7 3 3 4 4 1 1 1 2 2 2 136 136 136 1 1 30 30 59 59 1 1 21 21 59 59 1 1 21 21 30 30 1 1 48 48 76 76 1 1 39 39 76 76 1 1 39 39 48 48 1 10 1 9 8 8 8 8 8 8 9 9 9 93 93 93 97 97 97 9 9 9 12 12 12 97 97 97 9 9 9 12 12 12 93 93 93 10 10 10 11 11 11 89 89 89 10 10 10 11 11 11 85 85 85 17 17 20 20 16 16 20 20 70 70 76 76 17 17 70 70 18 18 76 76 16 16 18 18 6 6 24 24 6 6 23 23 26 26 29 29 25 25 29 29 21 21 71 71 21 21 27 27 6 6 33 33 6 6 32 32 35 35 38 38 34 34 38 38 30 30 36 36 30 30 74 74 30 34 31 31 31 33 33 33 7 7 42 42 7 7 41 41 44 44 47 47 43 43 47 47 39 39 45 45 39 39 74 74 39 43 40 40 40 42 42 42 7 7 51 51 7 7 50 50 53 53 58 58 52 52 58 58 48 48 54 54 48 48 55 55 6 6 62 62 6 6 61 61 64 64 69 69 63 63 69 69 59 59 65 65 59 59 66 66 34 34 34 43 43 43 81 81 81 34 34 34 43 43 43 77 77 77 103 103 148 148 102 102 148 148 102 102 102 103 103 103 101 101 104 104 101 101 107 107 101 101 106 106 102 109 102 108 103 103 111 111 103 103 113 113 105 105 105 105 105 105 106 106 117 117 107 107 118 118 108 108 108 119 119 119 120 120 120 108 108 108 115 115 115 120 120 120 108 108 108 115 115 115 119 119 119 109 109 109 114 114 114 122 122 122 109 109 109 114 114 114 121 121 121 139 139 148 148 138 138 148 148 138 138 138 139 139 139 137 137 141 141 137 137 143 143 138 138 145 145 139 139 146 146</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="453">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 50 50 50 50 51 51 51 51 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 61 61 61 61 62 62 62 62 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 101 101 101 101 101 101 101 101 101 101 101 101 101 101 102 102 102 102 103 103 103 103 103 103 103 103 105 105 105 105 106 106 106 106 107 107 107 107 108 108 108 109 109 109 110 110 110 110 112 112 112 112 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 115 115 115 115 115 115 115 115 115 115 115 115 115 115 115 115 115 115 137 137 137 137 137 137 137 137 137 137 137 137 137 137 138 138 138 138 139 139 139 139 140 140 140 140 142 142 142 142</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="453">2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 5 148 148 148 148 148 148 148 148 148 21 21 21 21 21 21 30 30 30 30 30 30 59 59 59 59 59 59 39 39 39 39 39 39 48 48 48 48 48 48 76 76 76 76 76 76 9 9 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 93 93 93 93 93 93 93 93 93 97 97 97 97 97 97 97 97 97 85 85 85 85 85 85 85 85 85 89 89 89 89 89 89 89 89 89 16 16 16 16 17 17 17 17 17 17 17 17 76 76 76 76 16 16 16 16 76 76 76 76 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 25 25 25 25 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 34 34 34 34 74 74 75 75 75 75 75 75 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 44 44 44 44 43 43 43 43 74 74 75 75 75 75 75 75 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 53 53 53 53 52 52 52 52 61 61 61 61 62 62 62 62 63 63 63 63 64 64 64 64 64 64 64 64 63 63 63 63 77 77 77 77 77 77 77 77 77 81 81 81 81 81 81 81 81 81 102 102 102 102 103 103 103 103 148 148 148 148 148 148 105 105 105 105 106 106 106 106 107 107 107 107 108 108 109 109 110 110 110 110 112 112 112 112 114 114 114 115 115 115 116 116 116 116 116 116 116 116 115 115 115 115 115 115 115 115 115 119 119 119 119 119 119 119 119 119 120 120 120 120 120 120 120 120 120 121 121 121 121 121 121 121 121 121 122 122 122 122 122 122 122 122 122 138 138 138 138 139 139 139 139 148 148 148 148 148 148 140 140 140 140 142 142 142 142 144 144 144 144 144 144 144 144</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="453">3 4 3 4 3 4 136 148 136 148 136 148 21 30 59 21 30 59 21 30 59 21 30 59 39 48 76 39 48 76 39 48 76 39 48 76 9 10 9 10 9 10 9 10 136 148 136 148 101 137 149 101 137 149 101 137 149 23 24 23 24 23 24 32 33 32 33 32 33 61 62 61 62 61 62 41 42 41 42 41 42 50 51 50 51 50 51 14 15 14 15 14 15 11 11 12 12 12 93 97 11 85 89 10 85 89 10 85 89 10 85 89 94 95 96 94 95 96 94 95 96 98 99 100 98 99 100 98 99 100 86 87 88 86 87 88 86 87 88 90 91 92 90 91 92 90 91 92 15 19 15 19 14 72 14 72 13 72 13 72 7 15 7 15 13 19 13 19 7 14 7 14 26 71 26 71 25 27 25 27 24 28 24 28 23 73 23 73 22 73 22 73 22 28 22 28 35 36 35 36 34 74 34 74 33 75 33 75 32 37 32 37 31 37 31 37 31 75 31 75 42 42 43 77 81 43 77 81 44 45 44 45 43 74 43 74 42 75 42 75 41 46 41 46 40 46 40 46 40 75 40 75 33 33 34 77 81 34 77 81 53 54 53 54 52 55 52 55 51 56 51 56 50 57 50 57 49 57 49 57 49 56 49 56 64 65 64 65 63 66 63 66 62 67 62 67 61 68 61 68 60 68 60 68 60 67 60 67 78 79 80 78 79 80 78 79 80 82 83 84 82 83 84 82 83 84 104 105 104 105 106 107 106 107 5 137 149 5 137 149 108 109 108 109 110 111 110 111 112 113 112 113 114 114 115 115 116 117 116 117 116 118 116 118 115 119 120 114 121 122 112 123 112 123 110 123 110 123 109 121 122 109 121 122 109 121 122 124 125 126 124 125 126 124 125 126 127 128 129 127 128 129 127 128 129 130 131 132 130 131 132 130 131 132 133 134 135 133 134 135 133 134 135 140 141 140 141 142 143 142 143 5 101 149 5 101 149 144 145 144 145 144 146 144 146 142 147 142 147 140 147 140 147</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="453">146.0424 8.0119 -27.6862 -165.7167 66.4723 -71.5582 -136.9522 1.2765 -1.6342 136.5945 108.1313 -113.64 144.6108 -98.8022 16.8794 91.192 -152.221 -36.5395 -41.5153 75.0717 -169.2468 -153.0641 -36.477 79.2045 109.2881 -8.5652 -126.2122 151.5348 33.6814 -83.9655 -65.6339 176.5127 58.8658 43.3679 -74.4855 167.8676 -94.9122 99.8567 -93.4956 101.2732 133.6312 -31.5999 16.4103 -148.8209 9.3898 -131.864 147.2617 6.0079 143.9313 -87.182 28.1193 61.5606 -169.5527 -54.2514 -79.8148 49.0719 164.3733 155.0979 -22.9168 33.5693 -144.4454 -73.3261 108.6591 121.9677 -55.8473 -108.7525 73.4325 -0.3337 -178.1487 151.2218 -28.621 15.5083 -164.3345 -89.0938 91.0634 -133.2123 39.4457 -11.107 161.5511 96.6658 -90.6761 49.0625 -126.9002 -76.4695 107.5679 174.4207 -1.5419 49.4518 -128.5016 179.6227 1.6692 -72.5222 109.5243 -157.6208 9.278 177.7407 10.5753 -23.1515 95.9422 -144.9978 -23.95 94.9954 -145.8397 28.1111 -86.3114 145.8079 -86.6165 158.9609 31.0802 145.6238 31.2013 -96.6794 -63.2677 55.5925 175.4456 48.3607 167.2209 -72.9261 178.5689 -62.5709 57.2821 53.4577 174.6419 -66.2934 -60.1543 61.0298 -179.9055 170.5918 -68.2241 50.8406 57.2769 176.8761 -61.6419 168.9022 -71.4986 49.9833 -60.9128 58.6864 -179.8316 -65.5615 53.9882 175.2704 -179.4188 -59.8691 61.4131 51.3516 170.9013 -67.8165 -0.6742 179.6562 179.6767 0.0071 -0.3638 -179.2896 179.2853 0.3594 -177.863 1.0734 1.1679 -179.8958 -178.9737 -0.9257 0.0577 178.1057 -179.2461 0.4251 0.9136 -179.4152 177.7966 -0.1147 -2.0428 -179.9541 -178.9227 0.6168 -0.9213 178.6182 178.947 -0.1546 0.8641 -178.2375 -0.2351 178.9228 -179.6955 -0.5376 0.1759 -179.4742 179.637 -0.0131 0.4077 -179.9408 -179.134 0.5175 -0.291 -179.457 178.8064 -0.3597 -177.2968 1.7082 0.4963 179.5013 178.8118 -0.8673 0.8268 -178.8523 1.1245 -176.8331 -179.1021 2.9403 0.1181 179.8441 -179.6572 0.0689 -0.9574 179.3167 -179.961 0.3131 -1.6255 176.4884 178.0443 -3.8418 144.1785 -35.5129 -144.9945 -22.0208 98.209 37.0572 160.0309 -79.7394 170.8476 -7.5448 -1.8586 179.7489 -170.4767 8.9019 2.6302 -177.9912 -0.6436 177.924 179.6489 -1.7835 1.3462 -179.2409 -178.9439 0.469 -0.0449 -179.4575 178.3446 -1.0679 -1.3882 179.945 179.2466 0.5797 -142.2208 37.1824 145.9509 22.9654 -97.399 -35.49 -158.4755 81.1601 -175.4242 4.9365 0.7334 -178.9059 174.9407 -4.6094 -0.9505 179.4994 0.5853 -179.4372 -179.5672 0.4103 -0.8024 179.8052 179.3501 -0.0423 0.1402 179.5363 179.7788 -0.825 0.297 -179.6807 179.8519 -0.1257 179.2305 -0.7537 -0.9304 179.0853 -179.1886 -0.9184 0.9604 179.2306 -0.2611 179.4892 -179.8495 -0.0992 0.2898 -179.3857 179.8786 0.203 0.312 179.9889 -179.7036 -0.0267 -0.3686 179.8798 -178.6283 1.6201 60.7397 178.6065 -60.3113 -178.976 -61.1091 59.9731 -58.9854 58.8815 179.9636 178.0482 -62.1787 57.8896 62.0713 -178.1555 -58.0873 -59.9971 59.7761 179.8444 2.9748 178.7338 178.8273 -5.4138 -130.3039 51.0778 53.6865 -124.9318 -161.8633 71.1218 -44.0685 14.0033 -113.0116 131.7981 -171.3798 6.1881 4.4135 -178.0186 -178.8077 1.0437 -0.1703 179.6811 178.5287 -0.122 -0.1441 -178.7948 -175.0959 7.0234 -163.2313 14.5155 0.516 179.9686 -179.3363 0.1163 0.1145 -179.4251 178.7547 -0.7849 -23.4311 -145.2857 95.2239 -27.7067 91.0363 -149.7997 -0.5411 179.3174 -179.9901 -0.1317 0.2287 -179.6296 179.766 -0.0924 30.957 -83.2572 148.8059 148.733 34.5188 -93.4181 -83.5795 162.2064 34.2695 174.3109 -66.6164 53.3528 60.6187 179.6913 -60.3394 -68.2641 50.8085 170.7778 56.2165 175.7265 -63.0714 167.6064 -72.8836 48.3185 -62.403 57.107 178.3091 56.7951 176.4739 -62.0959 167.8515 -72.4697 48.9605 -61.6768 58.002 179.4322 176.6688 -64.1209 55.3837 63.0909 -177.6988 -58.1942 -66.2662 52.9442 172.4488 -1.2606 177.555 176.0452 -5.1392 1.4904 -177.945 -175.9485 4.6161 -95.3958 33.6856 148.0379 81.902 -149.0166 -34.6644 0.2144 -179.9557 -178.6092 1.2208 -0.665 179.708 178.7617 -0.8653 0.6394 179.9807 -179.1897 0.1517 -0.4175 -179.7589 179.2071 -0.1344</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="453">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</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.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 5 out of a maximum of 894</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="441">-0.01507 0.00215 0.00295 0.00307 0.00317 0.00323 0.00364 0.00365 0.00372 0.00411 0.00452 0.00488 0.00508 0.00517 0.00526 0.00539 0.00586 0.00651 0.00707 0.00819 0.00850 0.00881 0.00926 0.01056 0.01119 0.01137 0.01238 0.01260 0.01327 0.01357 0.01393 0.01443 0.01488 0.01512 0.01572 0.01587 0.01715 0.01741 0.01753 0.01757 0.01769 0.01782 0.01789 0.01799 0.01805 0.01809 0.01819 0.01823 0.01833 0.01867 0.01870 0.01896 0.01915 0.01934 0.01958 0.01996 0.02020 0.02059 0.02079 0.02126 0.02149 0.02202 0.02215 0.02264 0.02317 0.02340 0.02359 0.02376 0.02393 0.02443 0.02447 0.02451 0.02454 0.02482 0.02504 0.02518 0.02532 0.02553 0.02576 0.02582 0.02594 0.02614 0.02655 0.02666 0.02702 0.02718 0.02756 0.02770 0.02782 0.02804 0.02830 0.02845 0.02864 0.02876 0.02882 0.02885 0.02899 0.02902 0.02910 0.02924 0.02937 0.02945 0.02994 0.03007 0.03026 0.03041 0.03079 0.03237 0.03455 0.03520 0.03531 0.04120 0.04186 0.04216 0.04294 0.04411 0.04421 0.04458 0.04489 0.04527 0.04551 0.04565 0.04584 0.04587 0.04596 0.04607 0.04611 0.04644 0.04656 0.04682 0.04688 0.04706 0.04709 0.04741 0.04754 0.04787 0.04790 0.04908 0.05064 0.05241 0.05400 0.05628 0.05809 0.05851 0.06176 0.06280 0.06335 0.06638 0.06707 0.06926 0.07310 0.07356 0.07362 0.07805 0.07862 0.08009 0.09454 0.09570 0.09645 0.09807 0.09981 0.10031 0.10276 0.10603 0.10908 0.10927 0.10952 0.10962 0.10969 0.10977 0.11009 0.11046 0.11260 0.11387 0.11490 0.11591 0.11605 0.11626 0.11736 0.11781 0.11828 0.11909 0.11989 0.12031 0.12108 0.12128 0.12201 0.12232 0.12292 0.12324 0.12328 0.12340 0.12359 0.12365 0.12385 0.12391 0.12411 0.12425 0.12441 0.12451 0.12476 0.12535 0.12596 0.12613 0.12660 0.12795 0.12835 0.12850 0.12861 0.12911 0.12925 0.13147 0.13211 0.13262 0.13282 0.13329 0.13424 0.13910 0.14156 0.14324 0.14387 0.14429 0.14442 0.14468 0.14871 0.14906 0.14934 0.14951 0.14986 0.15032 0.15084 0.15188 0.15395 0.15428 0.15491 0.15990 0.16032 0.16107 0.16146 0.17042 0.17137 0.17245 0.17341 0.17523 0.17641 0.17762 0.17965 0.18164 0.18408 0.18541 0.18753 0.19111 0.19247 0.19264 0.19271 0.19309 0.19340 0.19351 0.19391 0.19424 0.19449 0.19452 0.19474 0.19505 0.19533 0.19542 0.19556 0.19693 0.19755 0.19838 0.20311 0.20638 0.21437 0.21937 0.22125 0.22228 0.22598 0.22707 0.23141 0.23512 0.23621 0.24054 0.25120 0.25467 0.25632 0.25827 0.25957 0.26104 0.26280 0.26435 0.26750 0.26914 0.27274 0.28002 0.28087 0.28276 0.28589 0.28628 0.28725 0.28816 0.28904 0.29015 0.29157 0.29241 0.29361 0.29454 0.29715 0.30453 0.30620 0.30732 0.31061 0.31322 0.31871 0.32155 0.32233 0.32564 0.32857 0.32957 0.33744 0.33943 0.34084 0.34158 0.34348 0.34351 0.34406 0.34415 0.34450 0.34476 0.34528 0.34549 0.34563 0.34565 0.34578 0.34597 0.34674 0.34709 0.34724 0.34740 0.34778 0.34819 0.34858 0.34880 0.34958 0.34970 0.35056 0.35091 0.35153 0.35199 0.35275 0.35363 0.35462 0.35474 0.35489 0.35491 0.35606 0.35764 0.35899 0.36218 0.36304 0.36394 0.36436 0.36508 0.36521 0.36527 0.36544 0.36546 0.36563 0.36577 0.36587 0.36592 0.36611 0.36632 0.36640 0.36699 0.36726 0.36736 0.36750 0.36769 0.36787 0.36807 0.36847 0.36879 0.36904 0.36922 0.36934 0.37032 0.37051 0.37186 0.37285 0.37396 0.37429 0.37454 0.38069 0.38153 0.38825 0.39101 0.40220 0.40435 0.40851 0.42502 0.42603 0.42662 0.42698 0.42877 0.42997 0.43043 0.43115 0.43135 0.43180 0.43280 0.43415 0.43871 0.44042 0.47371 0.47742 0.48225 0.48355 0.48522 0.48567 0.48639 0.48664 0.48714 0.48744 0.48825 0.48837 0.48851 0.48857 0.48981 0.49175 0.51654 0.51832 0.51871 0.52397 0.52412 0.52474 0.52552 0.52747 0.54033 0.60544 0.81102 1.62272</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">1.878636136e-13</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.70964131e-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">0.00031237 0.00000004</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="902">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 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 A280 A281 A282 A283 A284 A285 A286 A287 A288 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 D453</array>
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-0.01392 3.13833 3.13025 -0.00068 0.00252 3.13352 3.13800 -0.01419 0.00517 -3.13606 3.13906 -0.00217 3.12811 -0.01326 -0.01586 3.12595 -3.12723 -0.01585 0.01657 3.12795 -0.00432 3.13291 -3.13884 -0.00161 0.00501 -3.13100 3.13953 0.00352 0.00519 3.14122 -3.13662 -0.00059 -0.00655 3.13939 -3.11774 0.02819 1.05986 3.11702 -1.05288 -3.12399 -1.06684 1.04645 -1.02975 1.02740 3.14069 3.10737 -1.08538 1.01021 1.08314 -3.10960 -1.01402 -1.04732 1.04312 3.13871 0.05181 3.11977 3.12084 -0.09439 -2.27440 0.89135 0.93701 -2.18043 -2.82475 1.24137 -0.76902 0.24452 -1.97254 2.30026 -2.99298 0.10609 0.07558 -3.10854 -3.12080 0.01819 -0.00302 3.13596 3.11592 -0.00218 -0.00247 -3.12057 -3.05598 0.12267 -2.84891 0.25329 0.00904 3.14095 -3.12996 0.00194 0.00198 -3.13157 3.11990 -0.01366 -0.40902 -2.53574 1.66192 -0.48357 1.58879 -2.61466 -0.00945 3.12965 -3.14129 -0.00219 0.00399 -3.13511 3.13750 -0.00160 0.54034 -1.45304 2.59721 2.59589 0.60251 -1.63043 -1.45870 2.83111 0.59817 3.04161 -1.16333 0.93053 1.05736 3.13560 -1.05373 -1.19211 0.88613 2.97999 0.98040 3.06623 -1.10160 2.92450 -1.27285 0.84251 -1.08991 0.99592 3.11128 0.99175 3.08063 -1.08322 2.93001 -1.26431 0.85503 -1.07589 1.01298 3.13232 3.08463 -1.11802 0.96770 1.10227 -3.10038 -1.01466 -1.15544 0.92510 3.01082 -0.02196 3.09895 3.07294 -0.08934 0.02596 -3.10565 -3.07123 0.08034 -1.66445 0.58855 2.58423 1.43030 -2.59989 -0.60421 0.00375 -3.14083 -3.11730 0.02131 -0.01160 3.13657 3.11985 -0.01516 0.01110 3.14122 -3.12749 0.00262 -0.00724 -3.13735 3.12773 -0.00238</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">0.000004 0.000001 0.002708 0.000312</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.548113e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="161">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">1 1 1 1 1 2 2 2 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 21 21 22 22 22 23 23 24 24 25 26 30 30 31 31 31 32 32 33 33 34 35 39 39 40 40 40 41 41 42 42 43 44 48 48 49 49 49 50 50 51 51 52 53 59 59 60 60 60 61 61 62 62 63 64 75 75 77 77 77 81 81 81 85 85 85 89 89 89 93 93 93 97 97 97 101 101 101 102 102 103 103 105 105 106 106 107 107 108 109 110 110 112 112 114 114 114 115 115 116 119 119 119 120 120 120 121 121 121 122 122 122 137 137 137 138 138 139 139 140 140 142 142 144 148</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">2 5 6 7 8 3 4 5 136 148 21 30 59 39 48 76 9 10 11 12 12 93 97 85 89 16 17 20 17 70 76 16 18 76 19 72 23 24 25 26 29 26 71 25 27 28 73 32 33 34 35 38 35 36 34 74 75 37 41 42 43 44 47 44 45 43 74 75 46 50 51 52 53 58 53 54 52 55 56 57 61 62 63 64 69 64 65 63 66 67 68 77 81 78 79 80 82 83 84 86 87 88 90 91 92 94 95 96 98 99 100 102 103 148 104 105 106 107 108 109 110 111 112 113 114 115 116 117 116 118 115 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 138 139 148 140 141 142 143 144 145 144 146 147 149</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="161">2.0656 2.0843 2.3058 2.3352 2.0866 1.0886 1.0909 1.4447 1.0882 1.5206 1.8428 1.8416 1.8405 1.8406 1.8448 1.8383 1.3888 1.3859 1.4414 1.4424 1.5645 1.5281 1.5216 1.5294 1.521 1.3919 1.3952 1.0859 1.39 1.0877 1.4019 1.3945 1.0861 1.3952 1.0858 1.0858 1.4004 1.3952 1.392 1.3944 1.0859 1.3916 1.0864 1.3927 1.0834 1.0856 1.0859 1.3934 1.3959 1.3958 1.3927 1.0845 1.3929 1.0853 1.3927 1.3751 1.5286 1.0853 1.397 1.3976 1.3942 1.393 1.0844 1.3906 1.0853 1.3949 1.3734 1.5291 1.0853 1.4019 1.3973 1.3919 1.394 1.086 1.3909 1.0868 1.3941 1.0851 1.086 1.086 1.3981 1.4009 1.3932 1.3933 1.0861 1.3927 1.0853 1.3917 1.0855 1.0859 1.0858 1.5305 1.5468 1.0932 1.0932 1.0947 1.0949 1.0949 1.0941 1.0941 1.0941 1.0947 1.0944 1.0921 1.0951 1.0924 1.094 1.0946 1.0922 1.095 1.0943 1.3489 1.493 1.5454 1.0911 1.55 1.4016 1.3996 1.3762 1.3723 1.3905 1.0847 1.3934 1.0864 1.4464 1.4436 1.3944 1.086 1.3919 1.0861 1.5642 1.5205 1.5289 1.5298 1.5186 1.086 1.0948 1.0941 1.0919 1.0937 1.094 1.0945 1.093 1.094 1.0943 1.0949 1.0941 1.0904 1.3942 1.3985 1.5206 1.397 1.0863 1.3888 1.0858 1.3909 1.0864 1.397 1.0868 1.0862 1.0961</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="161">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="288">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 A280 A281 A282 A283 A284 A285 A286 A287 A288</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="288">2 2 2 5 5 5 6 6 7 1 1 3 3 4 1 1 2 2 136 1 1 1 21 21 30 1 1 1 39 39 48 1 1 9 8 8 9 9 9 12 12 93 10 10 10 11 11 85 16 16 17 17 17 70 16 16 18 13 13 15 13 13 14 6 6 23 25 25 26 21 21 26 21 21 25 22 22 24 22 22 23 6 6 32 34 34 35 30 30 35 30 30 34 31 31 33 31 31 32 7 7 41 43 43 44 39 39 44 39 39 43 40 40 42 40 40 41 7 7 50 52 52 53 48 48 53 48 48 52 49 49 51 49 49 50 6 6 61 63 63 64 59 59 64 59 59 63 60 60 62 60 60 61 33 34 34 34 43 43 77 7 7 14 75 75 75 78 78 79 75 75 75 82 82 83 12 12 12 86 86 87 12 12 12 90 90 91 11 11 11 94 94 95 11 11 11 98 98 99 102 102 103 101 101 104 101 101 106 102 102 108 103 103 110 103 103 112 105 105 106 106 116 107 107 116 108 108 108 115 115 119 109 109 109 114 114 121 110 110 112 114 114 114 124 124 125 114 114 114 127 127 128 115 115 115 130 130 131 115 115 115 133 133 134 138 138 139 137 137 140 137 137 142 138 138 144 139 139 144 140 140 142 5 5 5 101 101 137</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="288">1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 64 64 64 74 75 75 75 75 75 75 76 76 76 77 77 77 77 77 77 81 81 81 81 81 81 85 85 85 85 85 85 89 89 89 89 89 89 93 93 93 93 93 93 97 97 97 97 97 97 101 101 101 102 102 102 103 103 103 105 105 105 106 106 106 107 107 107 108 109 110 110 110 112 112 112 114 114 114 114 114 114 115 115 115 115 115 115 116 116 116 119 119 119 119 119 119 120 120 120 120 120 120 121 121 121 121 121 121 122 122 122 122 122 122 137 137 137 138 138 138 139 139 139 140 140 140 142 142 142 144 144 144 148 148 148 148 148 148</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="288">6 7 8 6 7 8 7 8 8 3 4 4 5 5 136 148 136 148 148 21 30 59 30 59 59 39 48 76 48 76 76 9 10 10 11 12 12 93 97 93 97 97 11 85 89 85 89 89 17 20 20 70 76 76 18 76 76 15 19 19 14 72 72 23 24 24 26 29 29 26 71 71 25 27 27 24 28 28 23 73 73 32 33 33 35 38 38 35 36 36 34 74 74 33 75 75 32 37 37 41 42 42 44 47 47 44 45 45 43 74 74 42 75 75 41 46 46 50 51 51 53 58 58 53 54 54 52 55 55 51 56 56 50 57 57 61 62 62 64 69 69 64 65 65 63 66 66 62 67 67 61 68 68 42 43 77 81 77 81 81 14 15 15 78 79 80 79 80 80 82 83 84 83 84 84 86 87 88 87 88 88 90 91 92 91 92 92 94 95 96 95 96 96 98 99 100 99 100 100 103 148 148 104 105 105 106 107 107 108 109 109 110 111 111 112 113 113 114 115 116 117 117 116 118 118 115 119 120 119 120 120 114 121 122 121 122 122 112 123 123 124 125 126 125 126 126 127 128 129 128 129 129 130 131 132 131 132 132 133 134 135 134 135 135 139 148 148 140 141 141 142 143 143 144 145 145 144 146 146 142 147 147 101 137 149 137 149 149</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="288">131.5817 115.5841 62.1272 127.5489 105.233 102.8456 112.5789 100.9766 105.0181 117.5241 116.5131 112.5676 117.4167 116.4924 109.2425 122.6612 114.8495 118.9933 114.5281 121.5766 110.2623 114.0759 100.1709 105.2026 103.2875 116.397 111.1743 116.2805 103.2874 104.9498 103.1764 125.0675 123.4164 110.131 108.8209 108.5921 102.022 107.1149 108.7761 113.1635 114.934 110.1602 102.2127 106.7944 108.8591 113.068 114.8517 110.3628 119.8302 120.0795 120.0893 119.7974 120.4608 119.7347 119.5971 120.2291 120.1737 120.2416 120.1285 119.6291 119.9805 120.4887 119.5221 122.4654 118.4024 119.1034 119.8521 120.14 120.0057 120.3301 120.0774 119.5909 120.6101 119.4592 119.9244 119.9737 120.4922 119.5288 120.1243 120.1343 119.7405 125.38 116.7361 117.8501 120.8218 120.0051 119.1727 120.1736 119.8377 119.9813 123.4439 116.7412 119.8141 117.1693 125.129 117.6718 120.5207 119.7152 119.7636 123.6821 118.3161 117.6142 120.9176 119.9624 119.1194 120.4591 119.671 119.8505 123.2887 117.2269 119.4815 117.3127 124.7072 117.9653 120.3563 119.7928 119.8482 117.1579 123.6805 119.039 119.6642 120.1475 120.1882 120.4356 119.6855 119.8779 120.3644 120.3641 119.27 120.2833 120.1671 119.5495 120.204 120.2013 119.5919 124.1564 116.6414 119.2021 119.8321 120.1285 120.0381 120.2391 120.3348 119.4262 120.4308 119.4708 120.0756 120.0411 120.2388 119.7197 120.2477 120.0957 119.6558 115.8329 107.1929 111.8774 108.2351 111.8573 108.4576 109.0961 117.0541 123.6707 119.2441 110.5993 110.714 111.624 106.5471 108.6141 108.5761 110.148 110.1369 111.3917 108.609 108.2714 108.2059 108.9046 111.756 111.2351 108.296 108.0007 108.5349 109.7061 111.458 110.6869 107.9814 108.0659 108.841 110.8934 108.9766 111.6445 108.0838 108.6282 108.5202 111.6184 110.6754 109.6492 108.6811 108.093 108.0182 118.9466 122.3416 118.5847 116.6637 127.4945 115.7201 122.1546 119.6373 118.1942 121.1236 126.3618 112.4761 120.88 119.8617 119.2582 121.0461 119.0773 119.8629 107.059 106.7124 120.3041 119.5305 120.1631 120.1135 119.6934 120.1915 101.9695 109.0561 107.1088 114.8503 112.7902 110.4065 101.6921 106.8644 109.1404 113.0658 115.1629 110.2056 119.46 120.2417 120.2982 110.3935 109.8803 111.5971 108.0499 108.6647 108.1568 109.0532 111.4137 111.1438 108.3158 108.2725 108.5493 108.8836 111.3793 111.413 108.5621 107.9011 108.5999 110.422 109.5966 111.5797 108.2861 108.923 107.9425 118.1537 123.3115 118.4822 120.8807 119.8971 119.2118 121.3421 118.5471 120.1084 120.3402 119.5672 120.0924 120.019 119.6624 120.3175 119.2472 120.3803 120.3691 113.9689 109.9705 108.0376 113.6042 104.6201 106.0392</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                               dictRef="g:deriv"
                               size="452">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
               </module>
            </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">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.5250000000e+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="2">6 7</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">lanl2dz</scalar>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.8700000000e-01</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="146">9 10 74 108 109 2 5 11 12 13 14 15 16 17 21 22 23 24 25 26 30 31 32 33 34 35 39 40 41 42 43 44 48 49 50 51 52 53 59 60 61 62 63 64 75 76 77 81 85 89 93 97 101 102 103 106 107 110 112 114 115 116 119 120 121 122 137 138 139 140 142 144 148 3 4 18 19 20 27 28 29 36 37 38 45 46 47 54 55 56 57 58 65 66 67 68 69 70 71 72 73 78 79 80 82 83 84 86 87 88 90 91 92 94 95 96 98 99 100 104 111 113 117 118 123 124 125 126 127 128 129 130 131 132 133 134 135 136 141 143 145 146 147 149 8 105</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</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">29</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">D and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="3">1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="3">511.9951763 93.2801074 23.2206669</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="3">-10.00000000 -72.55482820 -12.74502310</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="3">0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - D</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">0 1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">173.1180854 185.2419886 73.1517847 14.6884157</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">3.00000000 23.83518250 473.89304880 157.63458230</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">P - D</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">0 1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">100.7191369 130.8345665 53.8683720 14.0989469</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">5.00000000 6.49909360 351.46053950 85.50160360</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">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">3</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">4</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">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">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">5</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D 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">462.1211423 93.6863701 21.2349094 6.3388415 2.0620684</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-10.00000000 -79.48646580 -28.36682510 -9.85775890 -1.01637830</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 - D</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">78.0831823 58.9576810 36.0571255 11.2464453 2.6757561</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">3.00000000 12.91041540 150.02502980 71.70831460 23.03970120</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 - D</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">75.1617880 57.4544041 47.9481748 18.4588360 5.9414190 1.8487507</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="6">5.00000000 6.34465070 198.55851040 111.14708200 40.39441440 6.44832330</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>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">5</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D 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">462.1211423 93.6863701 21.2349094 6.3388415 2.0620684</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-10.00000000 -79.48646580 -28.36682510 -9.85775890 -1.01637830</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 - D</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">78.0831823 58.9576810 36.0571255 11.2464453 2.6757561</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">3.00000000 12.91041540 150.02502980 71.70831460 23.03970120</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 - D</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">75.1617880 57.4544041 47.9481748 18.4588360 5.9414190 1.8487507</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="6">5.00000000 6.34465070 198.55851040 111.14708200 40.39441440 6.44832330</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>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">5</scalar>
                           <scalar 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">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">10</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">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">51</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">57</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">58</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">64</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">65</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">66</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">67</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">68</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">69</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">70</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">71</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">72</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">73</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">74</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">75</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">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">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">78</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">79</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">80</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">81</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">82</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">83</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">84</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">85</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">86</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">87</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">88</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">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">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">91</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">92</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">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">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">95</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">96</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">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">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">99</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">100</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">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">5</scalar>
                           <scalar 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">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">107</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">108</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">109</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">110</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">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">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">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">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">115</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">116</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">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">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">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">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">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">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">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">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">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">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">132</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">133</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">134</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">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">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">137</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">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">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">140</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">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">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">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">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">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">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">148</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">149</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">1</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:ernietotal">1213</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=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">149</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">149</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">149</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">-0.2096191184</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">TetraHydroFuran</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">7.425700</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.974025</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">C68H71B2CuO5P2</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="Cu"
                                 id="a1"
                                 x3="-0.453287"
                                 y3="0.379089"
                                 z3="-0.053709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.512308"
                                 y3="1.875529"
                                 z3="-1.100428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="-0.002356"
                                 y3="2.829236"
                                 z3="-1.203525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.027257"
                                 y3="1.576668"
                                 z3="-2.014563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.206291"
                                 y3="1.625231"
                                 z3="0.141645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a6"
                                 x3="-0.465595"
                                 y3="-1.91151"
                                 z3="-0.319734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a7"
                                 x3="-1.958381"
                                 y3="1.100647"
                                 z3="1.579603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a8"
                                 x3="-1.284355"
                                 y3="0.994298"
                                 z3="-1.866142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.288884"
                                 y3="1.943641"
                                 z3="-2.002618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.11584"
                                 y3="0.30389"
                                 z3="-3.056023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <bond atomRefs2="a89 a92" order="S"/>
                           <bond atomRefs2="a89 a91" order="S"/>
                           <bond atomRefs2="a89 a90" order="S"/>
                           <bond atomRefs2="a93 a95" order="S"/>
                           <bond atomRefs2="a93 a96" order="S"/>
                           <bond atomRefs2="a93 a94" order="S"/>
                           <bond atomRefs2="a97 a100" order="S"/>
                           <bond atomRefs2="a97 a98" order="S"/>
                           <bond atomRefs2="a97 a99" order="S"/>
                           <bond atomRefs2="a101 a102" order="S"/>
                           <bond atomRefs2="a101 a103" order="S"/>
                           <bond atomRefs2="a101 a148" order="S"/>
                           <bond atomRefs2="a102 a104" order="S"/>
                           <bond atomRefs2="a102 a105" order="S"/>
                           <bond atomRefs2="a103 a107" order="S"/>
                           <bond atomRefs2="a103 a106" order="S"/>
                           <bond atomRefs2="a105 a108" order="S"/>
                           <bond atomRefs2="a105 a109" order="S"/>
                           <bond atomRefs2="a106 a111" order="S"/>
                           <bond atomRefs2="a106 a110" order="S"/>
                           <bond atomRefs2="a107 a113" order="S"/>
                           <bond atomRefs2="a107 a112" order="S"/>
                           <bond atomRefs2="a108 a114" order="S"/>
                           <bond atomRefs2="a109 a115" order="S"/>
                           <bond atomRefs2="a110 a116" order="S"/>
                           <bond atomRefs2="a110 a117" order="S"/>
                           <bond atomRefs2="a112 a118" order="S"/>
                           <bond atomRefs2="a112 a116" order="S"/>
                           <bond atomRefs2="a114 a119" order="S"/>
                           <bond atomRefs2="a114 a120" order="S"/>
                           <bond atomRefs2="a114 a115" order="S"/>
                           <bond atomRefs2="a115 a121" order="S"/>
                           <bond atomRefs2="a115 a122" order="S"/>
                           <bond atomRefs2="a116 a123" order="S"/>
                           <bond atomRefs2="a119 a125" order="S"/>
                           <bond atomRefs2="a119 a126" order="S"/>
                           <bond atomRefs2="a119 a124" order="S"/>
                           <bond atomRefs2="a120 a128" order="S"/>
                           <bond atomRefs2="a120 a129" order="S"/>
                           <bond atomRefs2="a120 a127" order="S"/>
                           <bond atomRefs2="a121 a130" order="S"/>
                           <bond atomRefs2="a121 a131" order="S"/>
                           <bond atomRefs2="a121 a132" order="S"/>
                           <bond atomRefs2="a122 a133" order="S"/>
                           <bond atomRefs2="a122 a134" order="S"/>
                           <bond atomRefs2="a122 a135" order="S"/>
                           <bond atomRefs2="a137 a138" order="S"/>
                           <bond atomRefs2="a137 a148" order="S"/>
                           <bond atomRefs2="a137 a139" order="S"/>
                           <bond atomRefs2="a138 a141" order="S"/>
                           <bond atomRefs2="a138 a140" order="S"/>
                           <bond atomRefs2="a139 a143" order="S"/>
                           <bond atomRefs2="a139 a142" order="S"/>
                           <bond atomRefs2="a140 a144" order="S"/>
                           <bond atomRefs2="a140 a145" order="S"/>
                           <bond atomRefs2="a142 a146" order="S"/>
                           <bond atomRefs2="a142 a144" order="S"/>
                           <bond atomRefs2="a144 a147" order="S"/>
                           <bond atomRefs2="a148 a149" order="S"/>
                        </bondArray>
                        <formula concise="C68H71B2CuO5P2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1043.8401220000014</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C39H32OP2.C23H27BO2.C6H12BO2.Cu/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-6-20(18-13-9-7-10-14-18)21(19-15-11-8-12-16-19)17-24-25-22(2,3)23(4,5)26-24;1-5(2)6(3,4)9-7-8-5;/h3-28H,1-2H3;6-17,20H,1H2,2-5H3;1-4H3;/q;;+1;-1/rC68H71B2CuO5P2/c1-64(2)56-43-29-45-59-62(56)72-63-57(64)44-30-46-60(63)78(53-39-25-15-26-40-53,54-41-27-16-28-42-54)71(70-75-67(7,8)68(9,10)76-70,77(59,51-35-21-13-22-36-51)52-37-23-14-24-38-52)48-58(71)61(50-33-19-12-20-34-50)55(49-31-17-11-18-32-49)47-69-73-65(3,4)66(5,6)74-69/h11-47,58,61H,48H2,1-10H3">
                           <scalar dataType="xsd:integer" 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                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0365640 0.0250414 0.0235694</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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1.26642 1.26941 1.27103 1.27274 1.27606 1.28217 1.28485 1.28580 1.28997 1.29296 1.29849 1.29952 1.30425 1.30769 1.31216 1.31457 1.32254 1.32338 1.32635 1.32814 1.32982 1.33474 1.33595 1.33928 1.34166 1.34421 1.34579 1.35087 1.35627 1.35865 1.36499 1.36849 1.37039 1.37360 1.37608 1.38077 1.38404 1.38526 1.39111 1.39196 1.39435 1.40145 1.40654 1.40989 1.41080 1.41885 1.42190 1.42342 1.42656 1.43626 1.43983 1.44307 1.44689 1.44817 1.44979 1.45352 1.45626 1.45916 1.46447 1.46553 1.46871 1.47590 1.47928 1.48081 1.48140 1.48387 1.48682 1.49023 1.49136 1.49323 1.49820 1.49982 1.49999 1.50112 1.50218 1.50462 1.50720 1.50780 1.51059 1.51218 1.51431 1.51616 1.51685 1.51808 1.52046 1.52261 1.52409 1.52618 1.52897 1.53446 1.53680 1.53897 1.54453 1.54616 1.54862 1.55152 1.55593 1.55689 1.55702 1.56398 1.56583 1.56947 1.57179 1.57629 1.58245 1.59049 1.59216 1.59408 1.59759 1.60644 1.60898 1.61051 1.61871 1.62334 1.63355 1.63711 1.64054 1.64605 1.65046 1.66211 1.66970 1.67547 1.68732 1.69020 1.69529 1.69823 1.70255 1.71432 1.71792 1.71907 1.72580 1.73338 1.73794 1.74100 1.74657 1.75393 1.76030 1.76497 1.77190 1.78237 1.78663 1.79063 1.79840 1.80809 1.81439 1.82450 1.83147 1.83601 1.84303 1.84418 1.85062 1.85371 1.85673 1.86576 1.86884 1.87183 1.87263 1.87757 1.88224 1.88332 1.88940 1.88982 1.89161 1.89364 1.89993 1.90144 1.90174 1.90397 1.90712 1.90878 1.90996 1.91575 1.91862 1.92027 1.92101 1.92528 1.93010 1.93219 1.93468 1.94011 1.94291 1.94535 1.94769 1.95356 1.95554 1.95910 1.96066 1.96276 1.96427 1.96870 1.97010 1.97369 1.97641 1.97947 1.98215 1.98827 1.99158 1.99532 1.99623 2.00020 2.00232 2.00780 2.00915 2.01131 2.01415 2.01855 2.02032 2.02102 2.02674 2.02945 2.03111 2.03190 2.03289 2.03668 2.03859 2.03938 2.04199 2.04327 2.04446 2.04557 2.04815 2.05046 2.05423 2.05747 2.06022 2.06157 2.06425 2.06668 2.06814 2.06982 2.07292 2.07477 2.07564 2.07732 2.07942 2.08008 2.08116 2.08382 2.08753 2.08800 2.08942 2.09225 2.09415 2.09689 2.09816 2.09895 2.10463 2.10635 2.10751 2.11133 2.11205 2.11414 2.11532 2.11693 2.12067 2.12454 2.12735 2.13079 2.13217 2.13530 2.13834 2.14198 2.14406 2.14488 2.14774 2.14922 2.15172 2.15375 2.15437 2.15658 2.15698 2.15980 2.16242 2.16290 2.16599 2.16747 2.16904 2.17115 2.17154 2.17417 2.17534 2.17594 2.18002 2.18251 2.18621 2.18943 2.19131 2.19234 2.19600 2.19615 2.19898 2.20108 2.20157 2.20343 2.20792 2.20826 2.21004 2.21494 2.21749 2.21964 2.22021 2.22170 2.22552 2.22785 2.22910 2.23114 2.23455 2.23647 2.24279 2.24454 2.24878 2.25056 2.25200 2.25507 2.25774 2.25859 2.25996 2.26320 2.26531 2.27020 2.27138 2.27864 2.28041 2.28365 2.28560 2.29227 2.29897 2.30189 2.30551 2.30757 2.31482 2.31603 2.32436 2.33249 2.33508 2.33912 2.34468 2.35309 2.35557 2.36034 2.37656 2.37779 2.37879 2.38394 2.38431 2.38520 2.38909 2.39111 2.39287 2.39477 2.40036 2.40198 2.40308 2.40382 2.40661 2.40852 2.41143 2.41464 2.41729 2.42203 2.42387 2.42710 2.43256 2.43775 2.44201 2.44352 2.44962 2.45422 2.45614 2.46454 2.46600 2.47060 2.47234 2.47349 2.47522 2.47671 2.47857 2.47951 2.48055 2.48107 2.48140 2.48281 2.48501 2.48644 2.48715 2.48821 2.49211 2.49272 2.49529 2.49559 2.49764 2.49985 2.50528 2.51175 2.51284 2.51336 2.51551 2.52093 2.52237 2.52620 2.52822 2.52917 2.53063 2.53375 2.53510 2.54276 2.54515 2.54662 2.54962 2.55004 2.55245 2.55578 2.55927 2.56418 2.56803 2.56988 2.57276 2.57470 2.57690 2.57944 2.58275 2.58517 2.58699 2.59210 2.59467 2.59616 2.59700 2.60167 2.60484 2.60816 2.60888 2.61235 2.61400 2.61630 2.61958 2.62064 2.62343 2.62560 2.62730 2.63045 2.63103 2.63271 2.63552 2.63664 2.63853 2.63877 2.64374 2.64415 2.64635 2.65199 2.65530 2.66089 2.66312 2.66935 2.67189 2.68346 2.68971 2.69254 2.69387 2.69752 2.69844 2.69953 2.70096 2.70153 2.70566 2.70758 2.71382 2.71625 2.71746 2.72244 2.72642 2.72830 2.73304 2.73841 2.74009 2.74113 2.74154 2.74423 2.74529 2.74887 2.75088 2.75263 2.75453 2.75778 2.76066 2.76560 2.76714 2.77378 2.77559 2.77919 2.77960 2.78089 2.78608 2.79079 2.79499 2.79820 2.79910 2.80094 2.80757 2.81035 2.81246 2.81531 2.82373 2.82978 2.83296 2.83383 2.83560 2.83702 2.83924 2.84023 2.84193 2.84393 2.84561 2.85011 2.85316 2.85648 2.86110 2.86443 2.86603 2.86730 2.86895 2.87332 2.87592 2.88231 2.88752 2.88958 2.89302 2.89819 2.90032 2.90447 2.90959 2.91563 2.91916 2.92588 2.92681 2.93153 2.93329 2.93874 2.94183 2.94477 2.94930 2.95503 2.95696 2.96633 2.97320 2.97381 2.97566 2.98275 2.98342 2.99181 2.99273 2.99579 2.99822 3.00264 3.01156 3.01604 3.02091 3.02687 3.03315 3.04740 3.04875 3.05128 3.05457 3.05678 3.06653 3.06918 3.07207 3.07642 3.07943 3.08486 3.09431 3.10056 3.10798 3.11201 3.11591 3.12773 3.14035 3.15239 3.15969 3.16796 3.16906 3.16977 3.17224 3.17676 3.17823 3.19038 3.20458 3.20629 3.20839 3.21974 3.25716 3.26483 3.29061 3.29504 3.30331 3.30728 3.30853 3.31343 3.31468 3.31703 3.31831 3.32384 3.32452 3.32628 3.34230 3.34493 3.34645 3.34716 3.34817 3.34911 3.35108 3.35451 3.35671 3.35909 3.36174 3.36442 3.37130 3.37310 3.38027 3.38360 3.38614 3.38804 3.39072 3.39420 3.39783 3.40495 3.43551 3.43731 3.43900 3.44071 3.44223 3.45272 3.46714 3.47650 3.47985 3.51389 3.53101 3.53431 3.53742 3.53844 3.54017 3.54302 3.54303 3.54408 3.54790 3.54960 3.54995 3.55258 3.55810 3.56522 3.56696 3.57054 3.57501 3.57804 3.59546 3.60079 3.60301 3.60407 3.60534 3.61029 3.62078 3.62494 3.62717 3.62786 3.63768 3.64039 3.64426 3.64990 3.65346 3.65485 3.65706 3.67107 3.70670 3.89932 3.91589 4.01057 4.01280 4.01535 4.01867 4.03550 4.04426 8.67122 8.67406 8.67517 8.67599 8.67680 8.67728 8.67859 12.00452 18.92837 19.16377</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="149">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</array>
                           <array dataType="xsd:string" dictRef="cc:elementType" size="149">Cu C H H C P P B O O C C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H H H C C C C C C H H H H H H H H H O C C C H H H C H H H C H H H C H H H C H H H C H H H C C C H B C C O O C H C H C C C H H C C C C H H H H H H H H H H H H H H C C C C H C H C H H H C H</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="149">-0.598804 -0.279854 0.157267 0.153826 -0.196128 0.363561 0.389584 0.622926 -0.513273 -0.506747 0.237080 0.229439 -0.146719 -0.136568 -0.141932 -0.140310 -0.134006 0.141484 0.150420 0.149821 -0.085885 -0.145520 -0.136679 -0.102710 -0.133889 -0.146488 0.135208 0.138354 0.151319 -0.070041 -0.184932 -0.150216 0.280674 0.079938 -0.147551 0.145422 0.149889 0.145404 -0.108394 -0.182030 -0.153686 0.284175 0.083585 -0.147438 0.149048 0.151277 0.146640 -0.081394 -0.146778 -0.127342 -0.144541 -0.144360 -0.145544 0.161806 0.142542 0.149514 0.150991 0.149317 -0.086198 -0.139749 -0.134228 -0.103794 -0.146781 -0.139449 0.138153 0.159940 0.153989 0.151071 0.151100 0.159465 0.142991 0.144544 0.150868 -0.553970 -0.080378 -0.077736 -0.375991 0.136662 0.136732 0.139143 -0.346091 0.133335 0.133680 0.142285 -0.378269 0.132982 0.125187 0.135947 -0.372428 0.131046 0.127180 0.125839 -0.358686 0.120833 0.129597 0.118827 -0.378501 0.133549 0.127909 0.133979 0.026013 -0.268431 0.042743 0.112641 0.527658 -0.141926 -0.158383 -0.505401 -0.492077 -0.152083 0.139089 -0.152361 0.138709 0.235149 0.232864 -0.150361 0.144162 0.144243 -0.381501 -0.374375 -0.368316 -0.371344 0.143137 0.131669 0.133709 0.136326 0.133960 0.128031 0.127685 0.129603 0.123662 0.130432 0.126948 0.137060 0.123263 0.102921 0.117092 -0.177571 -0.113595 -0.155504 0.124489 -0.152058 0.123730 -0.159482 0.138810 0.132030 0.136240 -0.140988 0.136352</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">-6.2630 -4.9332 -0.8242</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0151</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-435.4382 -428.5512 -427.2349</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.6439 8.3266 0.3054</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.0301 1.8569 3.1732 -14.6439 8.3266 0.3054</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-277.4212 8.1883 21.2120 -20.8818 -192.6289 -55.0756 -7.1956 -20.6141 -3.3518 20.6324</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-35126.6531 -18853.6270 -16002.7277 -815.9923 339.7497 -258.1521 10.9267 140.2046 -354.8853 -9337.7574 -8728.0436 -5825.1095 271.2765 -49.8195 48.4249</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">C68H71B2CuO5P2</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="Cu"
                                 id="a1"
                                 x3="-0.452705"
                                 y3="0.378912"
                                 z3="-0.053788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.512514"
                                 y3="1.874918"
                                 z3="-1.10126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="-0.001896"
                                 y3="2.828695"
                                 z3="-1.205165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.027465"
                                 y3="1.575235"
                                 z3="-2.015119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.206535"
                                 y3="1.625276"
                                 z3="0.141012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a6"
                                 x3="-0.466302"
                                 y3="-1.911522"
                                 z3="-0.319615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a7"
                                 x3="-1.957592"
                                 y3="1.100961"
                                 z3="1.579397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a8"
                                 x3="-1.284865"
                                 y3="0.994123"
                                 z3="-1.865687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.290489"
                                 y3="1.942433"
                                 z3="-2.000753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.116238"
                                 y3="0.304829"
                                 z3="-3.056149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.958149"
                                 y3="1.735877"
                                 z3="-3.261339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.867203"
                                 y3="0.977718"
                                 z3="-4.087505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <bond atomRefs2="a101 a103" order="S"/>
                           <bond atomRefs2="a101 a148" order="S"/>
                           <bond atomRefs2="a102 a104" order="S"/>
                           <bond atomRefs2="a102 a105" order="S"/>
                           <bond atomRefs2="a103 a107" order="S"/>
                           <bond atomRefs2="a103 a106" order="S"/>
                           <bond atomRefs2="a105 a108" order="S"/>
                           <bond atomRefs2="a105 a109" order="S"/>
                           <bond atomRefs2="a106 a111" order="S"/>
                           <bond atomRefs2="a106 a110" order="S"/>
                           <bond atomRefs2="a107 a113" order="S"/>
                           <bond atomRefs2="a107 a112" order="S"/>
                           <bond atomRefs2="a108 a114" order="S"/>
                           <bond atomRefs2="a109 a115" order="S"/>
                           <bond atomRefs2="a110 a116" order="S"/>
                           <bond atomRefs2="a110 a117" order="S"/>
                           <bond atomRefs2="a112 a118" order="S"/>
                           <bond atomRefs2="a112 a116" order="S"/>
                           <bond atomRefs2="a114 a119" order="S"/>
                           <bond atomRefs2="a114 a120" order="S"/>
                           <bond atomRefs2="a114 a115" order="S"/>
                           <bond atomRefs2="a115 a121" order="S"/>
                           <bond atomRefs2="a115 a122" order="S"/>
                           <bond atomRefs2="a116 a123" order="S"/>
                           <bond atomRefs2="a119 a125" order="S"/>
                           <bond atomRefs2="a119 a126" order="S"/>
                           <bond atomRefs2="a119 a124" order="S"/>
                           <bond atomRefs2="a120 a128" order="S"/>
                           <bond atomRefs2="a120 a129" order="S"/>
                           <bond atomRefs2="a120 a127" order="S"/>
                           <bond atomRefs2="a121 a130" order="S"/>
                           <bond atomRefs2="a121 a131" order="S"/>
                           <bond atomRefs2="a121 a132" order="S"/>
                           <bond atomRefs2="a122 a133" order="S"/>
                           <bond atomRefs2="a122 a134" order="S"/>
                           <bond atomRefs2="a122 a135" order="S"/>
                           <bond atomRefs2="a137 a138" order="S"/>
                           <bond atomRefs2="a137 a148" order="S"/>
                           <bond atomRefs2="a137 a139" order="S"/>
                           <bond atomRefs2="a138 a141" order="S"/>
                           <bond atomRefs2="a138 a140" order="S"/>
                           <bond atomRefs2="a139 a143" order="S"/>
                           <bond atomRefs2="a139 a142" order="S"/>
                           <bond atomRefs2="a140 a144" order="S"/>
                           <bond atomRefs2="a140 a145" order="S"/>
                           <bond atomRefs2="a142 a146" order="S"/>
                           <bond atomRefs2="a142 a144" order="S"/>
                           <bond atomRefs2="a144 a147" order="S"/>
                           <bond atomRefs2="a148 a149" order="S"/>
                        </bondArray>
                        <formula concise="C68H71B2CuO5P2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1043.8401220000014</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C39H32OP2.C23H27BO2.C6H12BO2.Cu/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-6-20(18-13-9-7-10-14-18)21(19-15-11-8-12-16-19)17-24-25-22(2,3)23(4,5)26-24;1-5(2)6(3,4)9-7-8-5;/h3-28H,1-2H3;6-17,20H,1H2,2-5H3;1-4H3;/q;;+1;-1/rC68H71B2CuO5P2/c1-64(2)56-43-29-45-59-62(56)72-63-57(64)44-30-46-60(63)78(53-39-25-15-26-40-53,54-41-27-16-28-42-54)71(70-75-67(7,8)68(9,10)76-70,77(59,51-35-21-13-22-36-51)52-37-23-14-24-38-52)48-58(71)61(50-33-19-12-20-34-50)55(49-31-17-11-18-32-49)47-69-73-65(3,4)66(5,6)74-69/h11-47,58,61H,48H2,1-10H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:77,81,13,49,22,60,16,17,52,53,25,26,63,64,44,35,15,14,51,50,24,23,62,61,40,31,41,32,76,48,21,59,43,34,39,30,42,33,75,74,7,6;2,119,120,121,122,5,144,116,140,142,110,112,138,139,106,107,102,137,103,148,101,114,115,105,108,109;85,89,93,97,12,11,8,10,9;1/E:(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)(41,42);(2,3,4,5)(9,10)(11,12)(13,14)(15,16)(22,23)(25,26);(1,2,3,4)(5,6)(8,9);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3;1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3;7+1;/rA:149nCuCHHCP4P4BOOCCC3C3C3C3C3HHHC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHHHHHOCC3CHHHCHHHCHHHCHHHCHHHCHHHC3C3C3HBC3C3OOC3HC3HCCC3HHCCCCHHHHHHHHHHHHHHC3C3C3C3HC3HC3HHHCH/rB:s1;s2;s2;s1s2;s1;s1;s1;s8;s8;s9;s10s11;;;;s13s15;s13s14;s15;s16;s13;s6;;s21;s21;s22s24;s22s23;s24;s25;s22;s6;;s30;s30;s31s33;s31s32;s32;s35;s31;s7;;s39;s39;s40s42;s40s41;s41;s44;s40;s7;;s48;s48;s49s51;s49s50;s50;s51;s52;s53;s49;s6;;s59;s59;s60s62;s60s61;s61;s62;s63;s64;s60;s14;s23;s17;s26;s33s42;s34s43;s7s14s15;s75;s77;s77;s77;s75;s81;s81;s81;s12;s85;s85;s85;s12;s89;s89;s89;s11;s93;s93;s93;s11;s97;s97;s97;;s101;s101;s102;s102;s103;s103;s105;s105;s106;s106;s107;s107;s108;s109s114;s110s112;s110;s112;s114;s114;s115;s115;s116;s119;s119;s119;s120;s120;s120;s121;s121;s121;s122;s122;s122;s5;;s137;s137;s138;s138;s139;s139;s140s142;s140;s142;s144;s5s101s137;s148;/rC:-,4527,,3789,-,0538;,5125,1,8749,-1,1013;-,0019,2,8287,-1,2052;1,0275,1,5752,-2,0151;1,2065,1,6253,,1410;-,4663,-1,9115,-,3196;-1,9576,1,1010,1,5794;-1,2849,,9941,-1,8657;-2,2905,1,9424,-2,0008;-1,1162,,3048,-3,0561;-2,9581,1,7359,-3,2613;-1,8672,,9777,-4,0875;-1,1558,-,6212,5,8061;-,4122,,4912,3,7995;-2,7210,-,1747,4,0206;-2,4418,-,7045,5,2800;-,1400,-,0179,5,0640;-3,7309,-,2345,3,6254;-3,2347,-1,1780,5,8511;-,9425,-1,0300,6,7893;-,5521,-3,0503,1,1266;-,6904,-4,6883,3,3916;-1,0620,-4,3509,1,0301;-,1285,-2,5780,2,3693;-,1936,-3,3923,3,4973;-1,1264,-5,1659,2,1563;,2399,-1,5629,2,4561;,1324,-3,0038,4,4572;-,7471,-5,3238,4,2703;-1,9733,-2,4381,-1,2380;-4,3964,-3,0502,-2,5018;-1,9806,-3,1482,-2,4368;-3,2027,-2,0513,-,7017;-4,4270,-2,3526,-1,2932;-3,1864,-3,4429,-3,0686;-1,0426,-3,4580,-2,8866;-3,1837,-3,9868,-4,0079;-5,3226,-3,2960,-3,0097;-3,7435,,8371,1,2205;-6,3520,,4294,,2799;-4,7223,1,8181,1,3968;-4,1259,-,3555,,6001;-5,4108,-,5847,,1081;-6,0164,1,6147,,9302;-4,4629,2,7555,1,8784;-6,7668,2,3870,1,0647;-7,3626,,2989,-,0912;-1,8410,2,9245,1,8334;-1,4786,5,6957,2,0388;-1,8730,3,7333,,6888;-1,6425,3,5220,3,0809;-1,4593,4,9004,3,1809;-1,6944,5,1087,,7929;-2,0441,3,2817,-,2847;-1,6220,2,9173,3,9816;-1,3010,5,3502,4,1565;-1,7142,5,7214,-,1036;-1,3287,6,7683,2,1185;,9092,-2,5549,-1,3596;2,9830,-3,3789,-3,0486;1,4682,-3,8288,-1,2213;1,4104,-1,6915,-2,3423;2,4391,-2,1035,-3,1843;2,4981,-4,2382,-2,0648;1,1038,-4,5072,-,4565;,9711,-,7062,-2,4620;2,8175,-1,4255,-3,9435;2,9256,-5,2296,-1,9488;3,7876,-3,7010,-3,7032;,3894,,9295,3,2093;-1,4169,-4,7271,,0747;,8695,,0426,5,4592;-1,5227,-6,1733,2,0703;-3,1679,-1,3308,,4690;-5,6961,-1,9349,-,5505;-1,7090,,4255,3,2709;-6,9074,-1,8691,-1,4837;-7,1035,-2,8480,-1,9291;-7,8082,-1,5933,-,9291;-6,7574,-1,1426,-2,2888;-5,9702,-2,9742,,5619;-6,8557,-2,6858,1,1376;-6,1463,-3,9608,,1209;-5,1240,-3,0539,1,2508;-,8943,1,9180,-4,8004;-,0550,1,3326,-5,1877;-1,3701,2,4333,-5,6402;-,4936,2,6697,-4,1128;-2,4076,-,0604,-5,0589;-1,5769,-,5448,-5,5812;-2,9771,-,8347,-4,5402;-3,0522,,4101,-5,8089;-4,1972,,8869,-2,9802;-3,9167,-,0964,-2,5957;-4,8065,1,3870,-2,2215;-4,8056,,7500,-3,8798;-3,3663,3,0883,-3,8267;-2,5180,3,7739,-3,8822;-3,7924,2,9756,-4,8292;-4,1278,3,5411,-3,1843;3,6304,2,0612,-,5969;4,8313,1,6476,-1,0513;3,2080,3,4704,-,8508;5,4531,2,3970,-1,5434;5,4747,,2481,-,8783;2,7190,4,2979,,1694;3,2696,3,9881,-2,1496;6,7806,,0153,-1,2447;4,8794,-,8584,-,3264;2,3098,5,5989,-,1015;2,6547,3,9225,1,1851;2,8541,5,2893,-2,4250;3,6277,3,3527,-2,9548;7,0260,-1,3988,-1,0653;5,9396,-1,7850,-,0082;2,3701,6,0992,-1,4017;1,9339,6,2208,,7056;2,9027,5,6655,-3,4428;8,4621,-1,5993,-,6082;6,7991,-2,0701,-2,4201;6,3706,-1,4895,1,4295;5,4097,-3,2040,-,1158;2,0398,7,1117,-1,6140;8,6425,-2,6521,-,3678;9,1508,-1,3115,-1,4081;8,6917,-,9956,,2722;7,4450,-1,5974,-3,1655;7,0403,-3,1365,-2,3828;5,7603,-1,9594,-2,7466;5,5002,-1,5767,2,0848;7,1347,-2,1947,1,7697;6,7650,-,4734,1,5276;6,2124,-3,9263,,0652;4,6297,-3,3624,,6350;4,9753,-3,3966,-1,0972;1,0167,2,3551,,9256;3,0730,,6701,1,4855;3,7881,1,4930,2,3545;2,6950,-,5978,1,9387;4,0950,1,0723,3,6508;4,1304,2,4677,2,0185;2,9917,-1,0226,3,2272;2,1674,-1,2569,1,2559;3,6934,-,1829,4,0957;4,6528,1,7312,4,3104;2,6807,-2,0118,3,5524;3,9319,-,5108,5,1034;2,6342,1,1040,,0958;2,6456,,1986,-,5218;/R:/0/N:77,81,119,120,121,122,85,89,93,97,116,144,13,49,22,60,110,112,140,142,16,17,52,53,25,26,63,64,44,35,106,107,138,139,15,14,51,50,24,23,62,61,40,31,41,32,102,2,103,137,76,48,21,59,101,43,34,5,39,30,148,42,33,75,114,115,12,11,105,8,1,74,108,109,10,9,7,6/E:(1,2)(3,4,5,6)(7,8,9,10)(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)(51,52,53,54)(56,57)(59,60)(62,63)(65,66)(67,68)(73,74)(75,76)(77,78)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,59.3,60.3,62.3,63.3,71.5,77.4,78.4</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0365691 0.0250434 0.0235686</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1299  1286  1288  1293  1299 MxSgAt=   149 MxSgA2=   149.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1296  1296  1296  1296  1296 MxSgAt=   149 MxSgA2=   149.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=   149.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process    150 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   7.4257, EpsInf=   1.9740)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">46083 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    2147483648 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      96.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=      24 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   450 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">447 vectors produced by pass  0 Test12= 3.29D-13 1.00D-09 XBig12= 8.87D-02 5.44D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    24 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">447 vectors produced by pass  1 Test12= 3.29D-13 1.00D-09 XBig12= 1.36D-02 2.58D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">447 vectors produced by pass  2 Test12= 3.29D-13 1.00D-09 XBig12= 5.58D-04 3.27D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">444 vectors produced by pass  3 Test12= 3.29D-13 1.00D-09 XBig12= 7.58D-06 4.20D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">444 vectors produced by pass  4 Test12= 3.29D-13 1.00D-09 XBig12= 7.62D-08 3.24D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">444 vectors produced by pass  5 Test12= 3.29D-13 1.00D-09 XBig12= 5.32D-10 1.90D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">376 vectors produced by pass  6 Test12= 3.29D-13 1.00D-09 XBig12= 3.20D-12 1.18D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">73 vectors produced by pass  7 Test12= 3.29D-13 1.00D-09 XBig12= 1.97D-14 6.85D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">14 vectors produced by pass  8 Test12= 3.29D-13 1.00D-09 XBig12= 8.10D-15 2.43D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass  9 Test12= 3.29D-13 1.00D-09 XBig12= 3.15D-15 1.51D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 10 Test12= 3.29D-13 1.00D-09 XBig12= 2.27D-15 1.40D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.78D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  3145 with   450 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.46406963e+00 -1.94088852e+00 -3.24262192e-01</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="149">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="149">29 6 1 1 6 15 15 5 8 8 6 6 6 6 6 6 6 1 1 1 6 6 6 6 6 6 1 1 1 6 6 6 6 6 6 1 1 1 6 6 6 6 6 6 1 1 1 6 6 6 6 6 6 1 1 1 1 1 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 8 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 1 5 6 6 8 8 6 1 6 1 6 6 6 1 1 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000031732 -0.000013069 -0.000011208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014303 0.000002103 0.000010748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001410 -0.000006698 -0.000016273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007347 -0.000010677 0.000005947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006971 -0.000003179 0.000003347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000021065 -0.000012036 -0.000003528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006471 0.000007093 0.000004202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000025141 0.000003714 0.000005468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009370 -0.000027677 0.000013545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020559 0.000009953 -0.000005171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003356 0.000000802 -0.000000688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003874 0.000004104 -0.000005850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002379 0.000000597 0.000005587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000291 -0.000000843 0.000001052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001210 0.000000443 -0.000004305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001452 -0.000000070 -0.000000212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003586 0.000001036 -0.000011900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001271 0.000000784 0.000000997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000364 0.000001304 0.000000416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000378 0.000000804 -0.000000411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012536 0.000006235 0.000002991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001321 -0.000001644 0.000001466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017080 0.000011062 0.000007803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000029074 -0.000007949 -0.000003597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001217 0.000004412 0.000002366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000627 0.000001087 0.000000117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006291 0.000000995 0.000002226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001783 -0.000001299 0.000000110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000363 0.000000925 0.000000704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013070 -0.000005724 -0.000012178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000675 -0.000009887 0.000004444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005063 -0.000000096 -0.000002333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002964 0.000001420 0.000000564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000487 0.000007820 -0.000003347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000530 0.000000880 -0.000001011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001066 -0.000001759 -0.000000206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000902 -0.000001231 0.000001470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000040 -0.000000360 -0.000000238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004037 0.000004973 -0.000012417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001202 -0.000001263 0.000005221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002110 -0.000000947 0.000002906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000899 0.000000394 -0.000004807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001805 0.000004961 -0.000011994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000037 -0.000000326 -0.000000927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000777 -0.000000159 -0.000001618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000363 -0.000001128 -0.000000206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000787 -0.000002253 -0.000000069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009401 -0.000000077 0.000002975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004065 0.000002191 0.000000068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005753 0.000000265 -0.000001197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013796 -0.000000226 -0.000003782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000980 -0.000002158 0.000000986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001278 0.000000745 -0.000001516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005708 0.000001341 -0.000000450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001302 -0.000000486 0.000000166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000482 0.000000226 -0.000000829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000299 -0.000000224 -0.000000580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000786 -0.000000632 -0.000000712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026855 0.000021483 0.000023358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005704 0.000005463 0.000005773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010877 -0.000006600 -0.000009799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009581 0.000013590 -0.000005271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012612 -0.000002193 -0.000007438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002323 -0.000000752 0.000000464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000933 -0.000001784 0.000000133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000836 0.000005606 -0.000000180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002539 -0.000000612 -0.000002859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001086 0.000001092 0.000001995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001473 0.000000466 0.000000915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000905 0.000001640 -0.000007322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003293 -0.000001721 0.000000392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001619 0.000000469 0.000006022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001144 -0.000000047 0.000001081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001478 0.000004896 0.000007579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001613 -0.000004824 0.000003683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007765 -0.000003912 -0.000000254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001316 0.000002898 -0.000001196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001841 -0.000002223 -0.000001684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000500 -0.000003484 -0.000001028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000681 -0.000000921 0.000002316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003329 -0.000000713 -0.000000191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000966 -0.000000230 0.000001139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000546 -0.000001477 0.000000330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001010 -0.000000823 0.000000790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005695 0.000001036 -0.000003844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000323 -0.000001179 0.000001127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001570 -0.000003037 -0.000001532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001787 -0.000000056 -0.000000501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000510 -0.000006409 0.000004007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000323 -0.000003963 0.000002861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004426 -0.000003082 0.000000271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002665 -0.000001799 -0.000002619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001545 0.000001717 -0.000008013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005274 -0.000004244 0.000021146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005919 0.000000704 0.000000863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004684 -0.000007694 -0.000002604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001032 0.000002768 0.000005405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001260 -0.000000221 0.000000502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001182 -0.000002027 -0.000001031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000887 -0.000001532 -0.000000396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000370 0.000006899 0.000010516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001539 0.000004953 0.000005836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001017 0.000002577 0.000001388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003179 0.000001228 -0.000001913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001571 -0.000000304 -0.000003359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001263 0.000002436 -0.000000733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002687 -0.000001743 -0.000002307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003110 0.000000554 0.000001770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009770 0.000007730 0.000030645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008474 0.000000602 -0.000000977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000707 -0.000006652 0.000000751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002349 0.000001406 -0.000001073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001416 -0.000000110 -0.000000296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003458 -0.000002430 -0.000005332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002099 0.000000617 0.000001910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001105 -0.000001176 -0.000000812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008151 -0.000001706 0.000000315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000912 -0.000000007 -0.000000857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000189 -0.000003194 -0.000000442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000882 0.000007082 -0.000004391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010757 -0.000006952 -0.000003103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005160 -0.000002837 -0.000001238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001202 0.000000332 -0.000001343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000696 0.000002003 0.000003080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000703 -0.000000339 -0.000000756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000934 0.000003187 0.000000123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001536 0.000003487 -0.000001655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004276 0.000002234 -0.000000814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001014 -0.000008661 0.000004330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001604 0.000003699 0.000001611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004088 0.000003601 -0.000002388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003416 0.000003059 -0.000000133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000630 0.000001473 0.000004754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003426 0.000007595 -0.000000851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000663 -0.000009703 0.000001994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004325 0.000022954 -0.000015999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005465 -0.000014522 -0.000008890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003481 -0.000003426 -0.000003333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000784 -0.000003760 0.000002812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000119 -0.000000912 -0.000001972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002505 0.000003681 0.000001792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007189 0.000000994 0.000003714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004423 0.000002618 0.000000423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003442 0.000003848 0.000001801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000278 0.000001729 -0.000000293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000881 -0.000000471 0.000000118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000073 0.000001485 -0.000000416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000657 -0.000005348 0.000001929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009523 0.000005329 -0.000014658</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.000031732</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000006108</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /home/programes/qq/gaussian/g16.A03/g16/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">-3268.45296827101</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.45351402108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000545750067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.45355701886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042997781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.45355814601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001127155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.45355987006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001724045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.45356004883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.45356006017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.45356006232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.45356006164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000684</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">-3268.45356006</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.170791548398e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.705323876017e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.589713274263e+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">NGot=  2147483648 LenX=  2142662443 LenY=  2140283137</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 /home/programes/qq/gaussian/g16.A03/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT491761.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Feb  4 04:13:15 2026</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="78">1 2 5 6 7 8 9 10 11 12 13 14 15 16 17 21 22 23 24 25 26 30 31 32 33 34 35 39 40 41 42 43 44 48 49 50 51 52 53 59 60 61 62 63 64 74 75 76 77 81 85 89 93 97 101 102 103 105 106 107 108 109 110 112 114 115 116 119 120 121 122 137 138 139 140 142 144 148</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="78">Cu C C P P B O O 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 O C C C C C C C C C C C B C C O O 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="78">-0.598804 0.031240 -0.093207 0.363561 0.389584 0.622926 -0.513273 -0.506747 0.237080 0.229439 0.003101 0.022897 -0.000448 0.010110 0.010538 -0.085885 0.005799 0.006312 0.032498 0.004465 0.004380 -0.070041 -0.039528 -0.004794 0.280674 0.079938 0.002338 -0.108394 -0.035390 -0.004638 0.284175 0.083585 0.003839 -0.081394 0.002539 0.034464 -0.001999 0.005155 0.005447 -0.086198 0.011351 0.003925 0.056146 0.007208 0.011622 -0.553970 -0.080378 -0.077736 0.036546 0.063209 0.015848 0.011637 0.010572 0.016937 0.026013 -0.155791 0.042743 0.527658 -0.002836 -0.019674 -0.505401 -0.492077 -0.007921 -0.008117 0.235149 0.232864 -0.007223 0.020203 0.015300 0.015381 0.015927 0.117092 -0.053082 0.010135 -0.016694 -0.020027 -0.023242 -0.004636</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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2.47523 2.47671 2.47858 2.47953 2.48054 2.48107 2.48141 2.48281 2.48502 2.48644 2.48717 2.48822 2.49210 2.49274 2.49529 2.49558 2.49765 2.49983 2.50527 2.51176 2.51282 2.51335 2.51552 2.52091 2.52236 2.52619 2.52823 2.52916 2.53062 2.53374 2.53502 2.54273 2.54515 2.54661 2.54959 2.55003 2.55246 2.55580 2.55930 2.56420 2.56807 2.56990 2.57276 2.57473 2.57694 2.57946 2.58273 2.58521 2.58701 2.59212 2.59471 2.59614 2.59706 2.60164 2.60485 2.60818 2.60890 2.61236 2.61398 2.61632 2.61959 2.62064 2.62343 2.62560 2.62732 2.63048 2.63103 2.63267 2.63549 2.63665 2.63853 2.63877 2.64376 2.64418 2.64636 2.65205 2.65528 2.66092 2.66316 2.66937 2.67184 2.68344 2.68969 2.69253 2.69384 2.69753 2.69838 2.69955 2.70094 2.70154 2.70567 2.70759 2.71384 2.71625 2.71745 2.72246 2.72648 2.72843 2.73306 2.73839 2.74009 2.74113 2.74152 2.74425 2.74534 2.74885 2.75086 2.75262 2.75449 2.75776 2.76060 2.76561 2.76713 2.77379 2.77562 2.77921 2.77963 2.78087 2.78611 2.79079 2.79503 2.79824 2.79912 2.80095 2.80760 2.81037 2.81248 2.81533 2.82373 2.82980 2.83296 2.83383 2.83563 2.83702 2.83926 2.84022 2.84193 2.84397 2.84563 2.85011 2.85320 2.85647 2.86112 2.86444 2.86604 2.86734 2.86898 2.87334 2.87595 2.88232 2.88750 2.88954 2.89305 2.89818 2.90032 2.90441 2.90958 2.91565 2.91918 2.92587 2.92684 2.93154 2.93331 2.93874 2.94184 2.94477 2.94933 2.95507 2.95704 2.96638 2.97323 2.97380 2.97566 2.98278 2.98341 2.99180 2.99272 2.99575 2.99821 3.00261 3.01157 3.01600 3.02093 3.02686 3.03310 3.04738 3.04878 3.05130 3.05459 3.05679 3.06655 3.06920 3.07209 3.07642 3.07943 3.08488 3.09425 3.10055 3.10802 3.11191 3.11590 3.12771 3.14034 3.15241 3.15979 3.16792 3.16907 3.16980 3.17223 3.17676 3.17825 3.19036 3.20461 3.20631 3.20825 3.21971 3.25716 3.26482 3.29063 3.29505 3.30342 3.30728 3.30851 3.31347 3.31469 3.31705 3.31832 3.32385 3.32453 3.32633 3.34230 3.34493 3.34644 3.34717 3.34817 3.34911 3.35108 3.35451 3.35672 3.35908 3.36176 3.36443 3.37129 3.37309 3.38027 3.38360 3.38614 3.38803 3.39072 3.39424 3.39785 3.40497 3.43553 3.43732 3.43900 3.44071 3.44222 3.45271 3.46711 3.47645 3.47986 3.51388 3.53101 3.53431 3.53743 3.53841 3.54016 3.54301 3.54305 3.54409 3.54791 3.54959 3.54997 3.55259 3.55811 3.56522 3.56696 3.57052 3.57502 3.57807 3.59546 3.60081 3.60301 3.60406 3.60535 3.61032 3.62079 3.62496 3.62713 3.62785 3.63768 3.64042 3.64426 3.64989 3.65349 3.65495 3.65711 3.67105 3.70669 3.89930 3.91588 4.01058 4.01281 4.01535 4.01867 4.03550 4.04427 8.67121 8.67405 8.67516 8.67598 8.67679 8.67727 8.67858 12.00705 18.92788 19.16404</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="149">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="149">Cu C H H C P P B O O C C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H H H C C C C C C H H H H H H H H H O C C C H H H C H H H C H H H C H H H C H H H C H H H C C C H B C C O O C H C H C C C H H C C C C H H H H H H H H H H H H H H C C C C H C H C H H H C H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="149">-0.598683 -0.279952 0.157278 0.153828 -0.196123 0.363493 0.389617 0.622810 -0.513102 -0.506713 0.236987 0.229393 -0.146719 -0.136532 -0.141944 -0.140316 -0.133999 0.141480 0.150409 0.149809 -0.085892 -0.145520 -0.136656 -0.102707 -0.133892 -0.146494 0.135202 0.138363 0.151312 -0.070130 -0.184918 -0.150233 0.280721 0.079897 -0.147540 0.145450 0.149898 0.145409 -0.108351 -0.182042 -0.153756 0.284164 0.083593 -0.147431 0.149058 0.151274 0.146636 -0.081336 -0.146781 -0.127423 -0.144576 -0.144357 -0.145519 0.161800 0.142532 0.149511 0.150979 0.149308 -0.086092 -0.139696 -0.134271 -0.103702 -0.146855 -0.139457 0.138192 0.159917 0.154001 0.151077 0.151094 0.159442 0.142953 0.144504 0.150857 -0.553981 -0.080326 -0.077674 -0.375987 0.136661 0.136736 0.139139 -0.346087 0.133339 0.133678 0.142285 -0.378227 0.132977 0.125189 0.135936 -0.372384 0.131052 0.127164 0.125827 -0.358562 0.120795 0.129517 0.118835 -0.378459 0.133537 0.127910 0.133974 0.026020 -0.268436 0.042744 0.112635 0.527657 -0.141954 -0.158390 -0.505423 -0.492041 -0.152060 0.139101 -0.152355 0.138713 0.235193 0.232829 -0.150363 0.144144 0.144244 -0.381523 -0.374367 -0.368322 -0.371315 0.143135 0.131676 0.133703 0.136337 0.133973 0.128032 0.127639 0.129587 0.123678 0.130449 0.126939 0.137063 0.123255 0.102853 0.117278 -0.177592 -0.113586 -0.155507 0.124465 -0.152081 0.123722 -0.159485 0.138800 0.132019 0.136231 -0.140984 0.136268</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">854.130 7.011 928.495 17.162 -5.874 934.483</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.46509037e+00 -1.94147980e+00 -3.26377127e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.2656 -4.9347 -0.8296</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0186</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-435.4289 -428.5459 -427.2692</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.6410 8.3462 0.3010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.0143 1.8688 3.1455 -14.6410 8.3462 0.3010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-277.6478 8.2422 21.1396 -20.8490 -192.7025 -55.1581 -7.1113 -20.6888 -3.4108 20.7188</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-35128.2576 -18855.0836 -15998.7434 -816.3968 339.3881 -257.3093 10.8020 140.6706 -354.9498 -9337.8908 -8727.4307 -5824.1495 271.0034 -49.6341 48.4473</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1181">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.7268364,1.3851284,2.341708,-10.8852447,6.2055163,0.2224203</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C68H71B2Cu1O5P2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.4646206 -1.9420265 -0.3266721</array>
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                  <bond atomRefs2="a77 a78" order="S"/>
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                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a88" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a89 a92" order="S"/>
                  <bond atomRefs2="a89 a91" order="S"/>
                  <bond atomRefs2="a89 a90" order="S"/>
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                  <bond atomRefs2="a93 a96" order="S"/>
                  <bond atomRefs2="a93 a94" order="S"/>
                  <bond atomRefs2="a97 a100" order="S"/>
                  <bond atomRefs2="a97 a98" order="S"/>
                  <bond atomRefs2="a97 a99" order="S"/>
                  <bond atomRefs2="a101 a102" order="S"/>
                  <bond atomRefs2="a101 a103" order="S"/>
                  <bond atomRefs2="a101 a148" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a102 a105" order="S"/>
                  <bond atomRefs2="a103 a107" order="S"/>
                  <bond atomRefs2="a103 a106" order="S"/>
                  <bond atomRefs2="a105 a108" order="S"/>
                  <bond atomRefs2="a105 a109" order="S"/>
                  <bond atomRefs2="a106 a111" order="S"/>
                  <bond atomRefs2="a106 a110" order="S"/>
                  <bond atomRefs2="a107 a113" order="S"/>
                  <bond atomRefs2="a107 a112" order="S"/>
                  <bond atomRefs2="a108 a114" order="S"/>
                  <bond atomRefs2="a109 a115" order="S"/>
                  <bond atomRefs2="a110 a116" order="S"/>
                  <bond atomRefs2="a110 a117" order="S"/>
                  <bond atomRefs2="a112 a118" order="S"/>
                  <bond atomRefs2="a112 a116" order="S"/>
                  <bond atomRefs2="a114 a119" order="S"/>
                  <bond atomRefs2="a114 a120" order="S"/>
                  <bond atomRefs2="a114 a115" order="S"/>
                  <bond atomRefs2="a115 a121" order="S"/>
                  <bond atomRefs2="a115 a122" order="S"/>
                  <bond atomRefs2="a116 a123" order="S"/>
                  <bond atomRefs2="a119 a125" order="S"/>
                  <bond atomRefs2="a119 a126" order="S"/>
                  <bond atomRefs2="a119 a124" order="S"/>
                  <bond atomRefs2="a120 a128" order="S"/>
                  <bond atomRefs2="a120 a129" order="S"/>
                  <bond atomRefs2="a120 a127" order="S"/>
                  <bond atomRefs2="a121 a130" order="S"/>
                  <bond atomRefs2="a121 a131" order="S"/>
                  <bond atomRefs2="a121 a132" order="S"/>
                  <bond atomRefs2="a122 a133" order="S"/>
                  <bond atomRefs2="a122 a134" order="S"/>
                  <bond atomRefs2="a122 a135" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a137 a148" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a138 a141" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a139 a143" order="S"/>
                  <bond atomRefs2="a139 a142" order="S"/>
                  <bond atomRefs2="a140 a144" order="S"/>
                  <bond atomRefs2="a140 a145" order="S"/>
                  <bond atomRefs2="a142 a146" order="S"/>
                  <bond atomRefs2="a142 a144" order="S"/>
                  <bond atomRefs2="a144 a147" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1043.8401220000014</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C39H32OP2.C23H27BO2.C6H12BO2.Cu/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-6-20(18-13-9-7-10-14-18)21(19-15-11-8-12-16-19)17-24-25-22(2,3)23(4,5)26-24;1-5(2)6(3,4)9-7-8-5;/h3-28H,1-2H3;6-17,20H,1H2,2-5H3;1-4H3;/q;;+1;-1/rC68H71B2CuO5P2/c1-64(2)56-43-29-45-59-62(56)72-63-57(64)44-30-46-60(63)78(53-39-25-15-26-40-53,54-41-27-16-28-42-54)71(70-75-67(7,8)68(9,10)76-70,77(59,51-35-21-13-22-36-51)52-37-23-14-24-38-52)48-58(71)61(50-33-19-12-20-34-50)55(49-31-17-11-18-32-49)47-69-73-65(3,4)66(5,6)74-69/h11-47,58,61H,48H2,1-10H3">
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               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-MAGINET229</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">BAEZA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title Card Required</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">441</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C68H71B2CuO5P2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RwB97XD/GenECPFreq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-0.452705"
                        y3="0.378912"
                        z3="-0.053788">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a2"
                        x3="0.512514"
                        y3="1.874918"
                        z3="-1.10126">
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                     </property>
                  </atom>
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                        id="a3"
                        x3="-0.001896"
                        y3="2.828695"
                        z3="-1.205165">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a4"
                        x3="1.027465"
                        y3="1.575235"
                        z3="-2.015119">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="1.206535"
                        y3="1.625276"
                        z3="0.141012">
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                     </property>
                  </atom>
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                        id="a6"
                        x3="-0.466302"
                        y3="-1.911522"
                        z3="-0.319615">
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                     </property>
                  </atom>
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                        id="a7"
                        x3="-1.957592"
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                     </property>
                  </atom>
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                  </atom>
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                        z3="-2.000753">
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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="149">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="149">63 12 1 1 12 31 31 11 16 16 12 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 16 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 1 11 12 12 16 16 12 1 12 1 12 12 12 1 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="149">62.9295992 12.0000000 1.0078250 1.0078250 12.0000000 30.9737634 30.9737634 11.0093053 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 11.0093053 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="149">3 0 1 1 0 1 1 3 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 3 0 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="149">17.6900000 3.6000000 1.0000000 1.0000000 3.6000000 180.0000000 180.0000000 2.7500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 2.7500000 3.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /home/programes/qq/gaussian/g16.A03/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "TS1-R1a-SMD.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="161">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">1 1 1 1 1 2 2 2 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 21 21 22 22 22 23 23 24 24 25 26 30 30 31 31 31 32 32 33 33 34 35 39 39 40 40 40 41 41 42 42 43 44 48 48 49 49 49 50 50 51 51 52 53 59 59 60 60 60 61 61 62 62 63 64 75 75 77 77 77 81 81 81 85 85 85 89 89 89 93 93 93 97 97 97 101 101 101 102 102 103 103 105 105 106 106 107 107 108 109 110 110 112 112 114 114 114 115 115 116 119 119 119 120 120 120 121 121 121 122 122 122 137 137 137 138 138 139 139 140 140 142 142 144 148</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">2 5 6 7 8 3 4 5 136 148 21 30 59 39 48 76 9 10 11 12 12 93 97 85 89 16 17 20 17 70 76 16 18 76 19 72 23 24 25 26 29 26 71 25 27 28 73 32 33 34 35 38 35 36 34 74 75 37 41 42 43 44 47 44 45 43 74 75 46 50 51 52 53 58 53 54 52 55 56 57 61 62 63 64 69 64 65 63 66 67 68 77 81 78 79 80 82 83 84 86 87 88 90 91 92 94 95 96 98 99 100 102 103 148 104 105 106 107 108 109 110 111 112 113 114 115 116 117 116 118 115 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 138 139 148 140 141 142 143 144 145 144 146 147 149</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="161">2.0656 2.0843 2.3058 2.3352 2.0866 1.0886 1.0909 1.4447 1.0882 1.5206 1.8428 1.8416 1.8405 1.8406 1.8448 1.8383 1.3888 1.3859 1.4414 1.4424 1.5645 1.5281 1.5216 1.5294 1.521 1.3919 1.3952 1.0859 1.39 1.0877 1.4019 1.3945 1.0861 1.3952 1.0858 1.0858 1.4004 1.3952 1.392 1.3944 1.0859 1.3916 1.0864 1.3927 1.0834 1.0856 1.0859 1.3934 1.3959 1.3958 1.3927 1.0845 1.3929 1.0853 1.3927 1.3751 1.5286 1.0853 1.397 1.3976 1.3942 1.393 1.0844 1.3906 1.0853 1.3949 1.3734 1.5291 1.0853 1.4019 1.3973 1.3919 1.394 1.086 1.3909 1.0868 1.3941 1.0851 1.086 1.086 1.3981 1.4009 1.3932 1.3933 1.0861 1.3927 1.0853 1.3917 1.0855 1.0859 1.0858 1.5305 1.5468 1.0932 1.0932 1.0947 1.0949 1.0949 1.0941 1.0941 1.0941 1.0947 1.0944 1.0921 1.0951 1.0924 1.094 1.0946 1.0922 1.095 1.0943 1.3489 1.493 1.5454 1.0911 1.55 1.4016 1.3996 1.3762 1.3723 1.3905 1.0847 1.3934 1.0864 1.4464 1.4436 1.3944 1.086 1.3919 1.0861 1.5642 1.5205 1.5289 1.5298 1.5186 1.086 1.0948 1.0941 1.0919 1.0937 1.094 1.0945 1.093 1.094 1.0943 1.0949 1.0941 1.0904 1.3942 1.3985 1.5206 1.397 1.0863 1.3888 1.0858 1.3909 1.0864 1.397 1.0868 1.0862 1.0961</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="161">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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:integer" dictRef="g:atom1" size="288">2 2 2 5 5 5 6 6 7 1 1 3 3 4 1 1 2 2 136 1 1 1 21 21 30 1 1 1 39 39 48 1 1 9 8 8 9 9 9 12 12 93 10 10 10 11 11 85 16 16 17 17 17 70 16 16 18 13 13 15 13 13 14 6 6 23 25 25 26 21 21 26 21 21 25 22 22 24 22 22 23 6 6 32 34 34 35 30 30 35 30 30 34 31 31 33 31 31 32 7 7 41 43 43 44 39 39 44 39 39 43 40 40 42 40 40 41 7 7 50 52 52 53 48 48 53 48 48 52 49 49 51 49 49 50 6 6 61 63 63 64 59 59 64 59 59 63 60 60 62 60 60 61 33 34 34 34 43 43 77 7 7 14 75 75 75 78 78 79 75 75 75 82 82 83 12 12 12 86 86 87 12 12 12 90 90 91 11 11 11 94 94 95 11 11 11 98 98 99 102 102 103 101 101 104 101 101 106 102 102 108 103 103 110 103 103 112 105 105 106 106 116 107 107 116 108 108 108 115 115 119 109 109 109 114 114 121 110 110 112 114 114 114 124 124 125 114 114 114 127 127 128 115 115 115 130 130 131 115 115 115 133 133 134 138 138 139 137 137 140 137 137 142 138 138 144 139 139 144 140 140 142 5 5 5 101 101 137</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="288">1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 64 64 64 74 75 75 75 75 75 75 76 76 76 77 77 77 77 77 77 81 81 81 81 81 81 85 85 85 85 85 85 89 89 89 89 89 89 93 93 93 93 93 93 97 97 97 97 97 97 101 101 101 102 102 102 103 103 103 105 105 105 106 106 106 107 107 107 108 109 110 110 110 112 112 112 114 114 114 114 114 114 115 115 115 115 115 115 116 116 116 119 119 119 119 119 119 120 120 120 120 120 120 121 121 121 121 121 121 122 122 122 122 122 122 137 137 137 138 138 138 139 139 139 140 140 140 142 142 142 144 144 144 148 148 148 148 148 148</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="288">6 7 8 6 7 8 7 8 8 3 4 4 5 5 136 148 136 148 148 21 30 59 30 59 59 39 48 76 48 76 76 9 10 10 11 12 12 93 97 93 97 97 11 85 89 85 89 89 17 20 20 70 76 76 18 76 76 15 19 19 14 72 72 23 24 24 26 29 29 26 71 71 25 27 27 24 28 28 23 73 73 32 33 33 35 38 38 35 36 36 34 74 74 33 75 75 32 37 37 41 42 42 44 47 47 44 45 45 43 74 74 42 75 75 41 46 46 50 51 51 53 58 58 53 54 54 52 55 55 51 56 56 50 57 57 61 62 62 64 69 69 64 65 65 63 66 66 62 67 67 61 68 68 42 43 77 81 77 81 81 14 15 15 78 79 80 79 80 80 82 83 84 83 84 84 86 87 88 87 88 88 90 91 92 91 92 92 94 95 96 95 96 96 98 99 100 99 100 100 103 148 148 104 105 105 106 107 107 108 109 109 110 111 111 112 113 113 114 115 116 117 117 116 118 118 115 119 120 119 120 120 114 121 122 121 122 122 112 123 123 124 125 126 125 126 126 127 128 129 128 129 129 130 131 132 131 132 132 133 134 135 134 135 135 139 148 148 140 141 141 142 143 143 144 145 145 144 146 146 142 147 147 101 137 149 137 149 149</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="288">131.5817 115.5841 62.1272 127.5489 105.233 102.8456 112.5789 100.9766 105.0181 117.5241 116.5131 112.5676 117.4167 116.4924 109.2425 122.6612 114.8495 118.9933 114.5281 121.5766 110.2623 114.0759 100.1709 105.2026 103.2875 116.397 111.1743 116.2805 103.2874 104.9498 103.1764 125.0675 123.4164 110.131 108.8209 108.5921 102.022 107.1149 108.7761 113.1635 114.934 110.1602 102.2127 106.7944 108.8591 113.068 114.8517 110.3628 119.8302 120.0795 120.0893 119.7974 120.4608 119.7347 119.5971 120.2291 120.1737 120.2416 120.1285 119.6291 119.9805 120.4887 119.5221 122.4654 118.4024 119.1034 119.8521 120.14 120.0057 120.3301 120.0774 119.5909 120.6101 119.4592 119.9244 119.9737 120.4922 119.5288 120.1243 120.1343 119.7405 125.38 116.7361 117.8501 120.8218 120.0051 119.1727 120.1736 119.8377 119.9813 123.4439 116.7412 119.8141 117.1693 125.129 117.6718 120.5207 119.7152 119.7636 123.6821 118.3161 117.6142 120.9176 119.9624 119.1194 120.4591 119.671 119.8505 123.2887 117.2269 119.4815 117.3127 124.7072 117.9653 120.3563 119.7928 119.8482 117.1579 123.6805 119.039 119.6642 120.1475 120.1882 120.4356 119.6855 119.8779 120.3644 120.3641 119.27 120.2833 120.1671 119.5495 120.204 120.2013 119.5919 124.1564 116.6414 119.2021 119.8321 120.1285 120.0381 120.2391 120.3348 119.4262 120.4308 119.4708 120.0756 120.0411 120.2388 119.7197 120.2477 120.0957 119.6558 115.8329 107.1929 111.8774 108.2351 111.8573 108.4576 109.0961 117.0541 123.6707 119.2441 110.5993 110.714 111.624 106.5471 108.6141 108.5761 110.148 110.1369 111.3917 108.609 108.2714 108.2059 108.9046 111.756 111.2351 108.296 108.0007 108.5349 109.7061 111.458 110.6869 107.9814 108.0659 108.841 110.8934 108.9766 111.6445 108.0838 108.6282 108.5202 111.6184 110.6754 109.6492 108.6811 108.093 108.0182 118.9466 122.3416 118.5847 116.6637 127.4945 115.7201 122.1546 119.6373 118.1942 121.1236 126.3618 112.4761 120.88 119.8617 119.2582 121.0461 119.0773 119.8629 107.059 106.7124 120.3041 119.5305 120.1631 120.1135 119.6934 120.1915 101.9695 109.0561 107.1088 114.8503 112.7902 110.4065 101.6921 106.8644 109.1404 113.0658 115.1629 110.2056 119.46 120.2417 120.2982 110.3935 109.8803 111.5971 108.0499 108.6647 108.1568 109.0532 111.4137 111.1438 108.3158 108.2725 108.5493 108.8836 111.3793 111.413 108.5621 107.9011 108.5999 110.422 109.5966 111.5797 108.2861 108.923 107.9425 118.1537 123.3115 118.4822 120.8807 119.8971 119.2118 121.3421 118.5471 120.1084 120.3402 119.5672 120.0924 120.019 119.6624 120.3175 119.2472 120.3803 120.3691 113.9689 109.9705 108.0376 113.6042 104.6201 106.0392</array>
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                               size="288">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="453">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 D453</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="453">6 6 7 7 8 8 6 6 7 7 8 8 2 2 2 5 5 5 7 7 7 8 8 8 2 2 2 5 5 5 6 6 6 8 8 8 2 2 5 5 6 6 7 7 3 3 4 4 1 1 1 2 2 2 136 136 136 1 1 30 30 59 59 1 1 21 21 59 59 1 1 21 21 30 30 1 1 48 48 76 76 1 1 39 39 76 76 1 1 39 39 48 48 1 10 1 9 8 8 8 8 8 8 9 9 9 93 93 93 97 97 97 9 9 9 12 12 12 97 97 97 9 9 9 12 12 12 93 93 93 10 10 10 11 11 11 89 89 89 10 10 10 11 11 11 85 85 85 17 17 20 20 16 16 20 20 70 70 76 76 17 17 70 70 18 18 76 76 16 16 18 18 6 6 24 24 6 6 23 23 26 26 29 29 25 25 29 29 21 21 71 71 21 21 27 27 6 6 33 33 6 6 32 32 35 35 38 38 34 34 38 38 30 30 36 36 30 30 74 74 30 34 31 31 31 33 33 33 7 7 42 42 7 7 41 41 44 44 47 47 43 43 47 47 39 39 45 45 39 39 74 74 39 43 40 40 40 42 42 42 7 7 51 51 7 7 50 50 53 53 58 58 52 52 58 58 48 48 54 54 48 48 55 55 6 6 62 62 6 6 61 61 64 64 69 69 63 63 69 69 59 59 65 65 59 59 66 66 34 34 34 43 43 43 81 81 81 34 34 34 43 43 43 77 77 77 103 103 148 148 102 102 148 148 102 102 102 103 103 103 101 101 104 104 101 101 107 107 101 101 106 106 102 109 102 108 103 103 111 111 103 103 113 113 105 105 105 105 105 105 106 106 117 117 107 107 118 118 108 108 108 119 119 119 120 120 120 108 108 108 115 115 115 120 120 120 108 108 108 115 115 115 119 119 119 109 109 109 114 114 114 122 122 122 109 109 109 114 114 114 121 121 121 139 139 148 148 138 138 148 148 138 138 138 139 139 139 137 137 141 141 137 137 143 143 138 138 145 145 139 139 146 146</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="453">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 50 50 50 50 51 51 51 51 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 61 61 61 61 62 62 62 62 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 101 101 101 101 101 101 101 101 101 101 101 101 101 101 102 102 102 102 103 103 103 103 103 103 103 103 105 105 105 105 106 106 106 106 107 107 107 107 108 108 108 109 109 109 110 110 110 110 112 112 112 112 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 115 115 115 115 115 115 115 115 115 115 115 115 115 115 115 115 115 115 137 137 137 137 137 137 137 137 137 137 137 137 137 137 138 138 138 138 139 139 139 139 140 140 140 140 142 142 142 142</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="453">2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 5 148 148 148 148 148 148 148 148 148 21 21 21 21 21 21 30 30 30 30 30 30 59 59 59 59 59 59 39 39 39 39 39 39 48 48 48 48 48 48 76 76 76 76 76 76 9 9 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 93 93 93 93 93 93 93 93 93 97 97 97 97 97 97 97 97 97 85 85 85 85 85 85 85 85 85 89 89 89 89 89 89 89 89 89 16 16 16 16 17 17 17 17 17 17 17 17 76 76 76 76 16 16 16 16 76 76 76 76 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 25 25 25 25 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 34 34 34 34 74 74 75 75 75 75 75 75 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 44 44 44 44 43 43 43 43 74 74 75 75 75 75 75 75 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 53 53 53 53 52 52 52 52 61 61 61 61 62 62 62 62 63 63 63 63 64 64 64 64 64 64 64 64 63 63 63 63 77 77 77 77 77 77 77 77 77 81 81 81 81 81 81 81 81 81 102 102 102 102 103 103 103 103 148 148 148 148 148 148 105 105 105 105 106 106 106 106 107 107 107 107 108 108 109 109 110 110 110 110 112 112 112 112 114 114 114 115 115 115 116 116 116 116 116 116 116 116 115 115 115 115 115 115 115 115 115 119 119 119 119 119 119 119 119 119 120 120 120 120 120 120 120 120 120 121 121 121 121 121 121 121 121 121 122 122 122 122 122 122 122 122 122 138 138 138 138 139 139 139 139 148 148 148 148 148 148 140 140 140 140 142 142 142 142 144 144 144 144 144 144 144 144</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="453">3 4 3 4 3 4 136 148 136 148 136 148 21 30 59 21 30 59 21 30 59 21 30 59 39 48 76 39 48 76 39 48 76 39 48 76 9 10 9 10 9 10 9 10 136 148 136 148 101 137 149 101 137 149 101 137 149 23 24 23 24 23 24 32 33 32 33 32 33 61 62 61 62 61 62 41 42 41 42 41 42 50 51 50 51 50 51 14 15 14 15 14 15 11 11 12 12 12 93 97 11 85 89 10 85 89 10 85 89 10 85 89 94 95 96 94 95 96 94 95 96 98 99 100 98 99 100 98 99 100 86 87 88 86 87 88 86 87 88 90 91 92 90 91 92 90 91 92 15 19 15 19 14 72 14 72 13 72 13 72 7 15 7 15 13 19 13 19 7 14 7 14 26 71 26 71 25 27 25 27 24 28 24 28 23 73 23 73 22 73 22 73 22 28 22 28 35 36 35 36 34 74 34 74 33 75 33 75 32 37 32 37 31 37 31 37 31 75 31 75 42 42 43 77 81 43 77 81 44 45 44 45 43 74 43 74 42 75 42 75 41 46 41 46 40 46 40 46 40 75 40 75 33 33 34 77 81 34 77 81 53 54 53 54 52 55 52 55 51 56 51 56 50 57 50 57 49 57 49 57 49 56 49 56 64 65 64 65 63 66 63 66 62 67 62 67 61 68 61 68 60 68 60 68 60 67 60 67 78 79 80 78 79 80 78 79 80 82 83 84 82 83 84 82 83 84 104 105 104 105 106 107 106 107 5 137 149 5 137 149 108 109 108 109 110 111 110 111 112 113 112 113 114 114 115 115 116 117 116 117 116 118 116 118 115 119 120 114 121 122 112 123 112 123 110 123 110 123 109 121 122 109 121 122 109 121 122 124 125 126 124 125 126 124 125 126 127 128 129 127 128 129 127 128 129 130 131 132 130 131 132 130 131 132 133 134 135 133 134 135 133 134 135 140 141 140 141 142 143 142 143 5 101 149 5 101 149 144 145 144 145 144 146 144 146 142 147 142 147 140 147 140 147</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="453">145.9752 7.9384 -27.6969 -165.7337 66.4198 -71.617 -136.9979 1.2519 -1.662 136.5878 108.0657 -113.6844 144.646 -98.7482 16.9284 91.1958 -152.1984 -36.5218 -41.5347 75.0711 -169.2522 -153.0357 -36.4299 79.2467 109.2481 -8.6194 -126.2594 151.4978 33.6304 -84.0097 -65.6293 176.5033 58.8632 43.3405 -74.527 167.833 -95.0044 99.7722 -93.5537 101.2228 133.5276 -31.6959 16.3352 -148.8882 9.3843 -131.8473 147.2517 6.0201 144.0008 -87.1116 28.1976 61.6381 -169.4743 -54.1651 -79.7119 49.1757 164.4849 155.0269 -23.001 33.4754 -144.5525 -73.4261 108.546 121.9655 -55.8637 -108.7389 73.4318 -0.3106 -178.1399 151.2415 -28.6246 15.5367 -164.3294 -89.0709 91.0631 -133.2132 39.4584 -11.1024 161.5691 96.6848 -90.6436 49.1388 -126.7884 -76.4082 107.6647 174.4733 -1.4539 49.4327 -128.5213 179.6031 1.6492 -72.5285 109.5175 -157.6602 9.2346 177.7229 10.5691 -23.08 96.0234 -144.9269 -23.9003 95.052 -145.7928 28.0377 -86.387 145.7301 -86.6949 158.8804 30.9975 145.5487 31.124 -96.7589 -63.1912 55.6653 175.5219 48.4499 167.3064 -72.837 178.6565 -62.487 57.3696 53.4687 174.6541 -66.2811 -60.1505 61.0348 -179.9004 170.5936 -68.2211 50.8437 57.2847 176.8849 -61.6306 168.9205 -71.4794 50.0051 -60.8904 58.7097 -179.8058 -65.4988 54.0469 175.3344 -179.3624 -59.8167 61.4708 51.4029 170.9486 -67.7639 -0.6761 179.6566 179.6753 0.008 -0.3656 -179.2929 179.2829 0.3557 -177.8581 1.0795 1.1724 -179.89 -178.9777 -0.9292 0.0534 178.102 -179.2425 0.4264 0.9165 -179.4146 177.7966 -0.115 -2.0434 -179.955 -178.9299 0.6195 -0.9153 178.6341 178.9556 -0.1273 0.8599 -178.223 -0.2339 178.9223 -179.6931 -0.537 0.1766 -179.4778 179.6366 -0.0178 0.4033 -179.9409 -179.1482 0.5076 -0.2905 -179.4548 178.7882 -0.3761 -177.314 1.6964 0.4934 179.5038 178.8235 -0.8566 0.8252 -178.855 1.1167 -176.8411 -179.1032 2.939 0.1217 179.8465 -179.6602 0.0646 -0.9554 179.3199 -179.9644 0.3109 -1.6185 176.4956 178.0523 -3.8336 144.1751 -35.5173 -145.0054 -22.0356 98.1947 37.0462 160.016 -79.7538 170.8657 -7.5298 -1.8536 179.7508 -170.4901 8.8897 2.6299 -177.9902 -0.634 177.9335 179.6548 -1.7778 1.3408 -179.2439 -178.9455 0.4697 -0.0472 -179.4622 178.3455 -1.0695 -1.3951 179.9383 179.2384 0.5717 -142.218 37.1865 145.9619 22.9796 -97.3847 -35.4793 -158.4615 81.1742 -175.4024 4.9461 0.7214 -178.9301 174.9145 -4.6397 -0.9405 179.5053 0.5787 -179.442 -179.569 0.4104 -0.7978 179.8132 179.3499 -0.0391 0.1449 179.5376 179.7958 -0.8116 0.2962 -179.6832 179.8553 -0.1241 179.2295 -0.7581 -0.9077 179.1047 -179.1786 -0.9093 0.9484 179.2177 -0.2469 179.503 -179.8421 -0.0923 0.2862 -179.394 179.8819 0.2017 0.2969 179.9785 -179.7153 -0.0337 -0.375 179.8738 -178.6339 1.615 60.7244 178.5909 -60.327 -178.9926 -61.1261 59.956 -59.0017 58.8649 179.947 178.0382 -62.1883 57.8801 62.0579 -178.1687 -58.1002 -60.0081 59.7654 179.8338 2.9696 178.7604 178.8094 -5.3998 -130.2995 51.0857 53.7029 -124.9119 -161.8637 71.111 -44.0776 13.9906 -113.0347 131.7767 -171.492 6.0775 4.3329 -178.0977 -178.8055 1.0445 -0.1715 179.6785 178.526 -0.1279 -0.1434 -178.7973 -175.0872 7.0308 -163.2388 14.5095 0.5175 179.9621 -179.3334 0.1112 0.114 -179.4256 178.7575 -0.7821 -23.4361 -145.288 95.2204 -27.7046 91.0333 -149.8072 -0.5422 179.3157 -179.9833 -0.1255 0.2293 -179.6284 179.7666 -0.0911 30.9582 -83.2542 148.8081 148.7324 34.52 -93.4177 -83.5778 162.2097 34.272 174.2677 -66.6578 53.3115 60.5781 179.6527 -60.378 -68.3072 50.7673 170.7367 56.1714 175.6807 -63.1181 167.5604 -72.9303 48.2709 -62.4485 57.0608 178.262 56.8283 176.5119 -62.0589 167.8823 -72.4341 48.9951 -61.6389 58.0447 179.4739 176.7417 -64.0526 55.45 63.1605 -177.6337 -58.1312 -66.1962 53.0096 172.5121 -1.2557 177.5592 176.0624 -5.1227 1.4859 -177.9426 -175.9643 4.6072 -95.346 33.7402 148.0857 81.9638 -148.95 -34.6045 0.2137 -179.9569 -178.6093 1.2202 -0.6649 179.7122 178.7547 -0.8682 0.6356 179.9787 -179.1929 0.1501 -0.4134 -179.7566 179.207 -0.1362</array>
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                               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</array>
                     </list>
                  </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="441">-0.01505 0.00162 0.00262 0.00291 0.00303 0.00317 0.00324 0.00346 0.00366 0.00375 0.00414 0.00456 0.00491 0.00514 0.00523 0.00532 0.00565 0.00651 0.00697 0.00804 0.00844 0.00881 0.00912 0.01031 0.01064 0.01139 0.01240 0.01257 0.01313 0.01346 0.01394 0.01433 0.01479 0.01511 0.01569 0.01587 0.01716 0.01743 0.01752 0.01755 0.01770 0.01784 0.01789 0.01798 0.01806 0.01810 0.01820 0.01824 0.01835 0.01867 0.01872 0.01892 0.01918 0.01935 0.01959 0.01994 0.02020 0.02053 0.02078 0.02122 0.02146 0.02202 0.02217 0.02264 0.02319 0.02320 0.02357 0.02368 0.02382 0.02440 0.02445 0.02451 0.02454 0.02481 0.02504 0.02519 0.02533 0.02552 0.02578 0.02581 0.02594 0.02615 0.02653 0.02667 0.02706 0.02720 0.02753 0.02767 0.02781 0.02805 0.02828 0.02846 0.02864 0.02878 0.02882 0.02885 0.02900 0.02902 0.02911 0.02923 0.02936 0.02945 0.02996 0.03011 0.03025 0.03039 0.03085 0.03225 0.03443 0.03519 0.03530 0.04102 0.04184 0.04211 0.04285 0.04407 0.04421 0.04458 0.04489 0.04524 0.04549 0.04563 0.04584 0.04586 0.04596 0.04607 0.04610 0.04643 0.04656 0.04678 0.04687 0.04706 0.04707 0.04742 0.04748 0.04786 0.04788 0.04909 0.05045 0.05241 0.05400 0.05644 0.05793 0.05852 0.06176 0.06276 0.06298 0.06646 0.06717 0.06920 0.07308 0.07360 0.07362 0.07805 0.07865 0.08020 0.09472 0.09569 0.09651 0.09812 0.09985 0.10026 0.10281 0.10614 0.10909 0.10927 0.10949 0.10963 0.10969 0.10978 0.11009 0.11048 0.11250 0.11388 0.11489 0.11591 0.11607 0.11627 0.11736 0.11780 0.11830 0.11909 0.11985 0.12033 0.12109 0.12129 0.12203 0.12233 0.12291 0.12325 0.12330 0.12340 0.12358 0.12365 0.12385 0.12391 0.12412 0.12425 0.12441 0.12451 0.12475 0.12535 0.12595 0.12614 0.12662 0.12795 0.12836 0.12850 0.12861 0.12915 0.12927 0.13154 0.13211 0.13266 0.13278 0.13338 0.13432 0.13914 0.14151 0.14337 0.14390 0.14429 0.14440 0.14468 0.14872 0.14901 0.14933 0.14957 0.14985 0.15035 0.15084 0.15188 0.15392 0.15418 0.15489 0.15989 0.16034 0.16105 0.16149 0.17044 0.17138 0.17244 0.17343 0.17535 0.17642 0.17764 0.17965 0.18166 0.18408 0.18543 0.18754 0.19110 0.19249 0.19264 0.19271 0.19310 0.19341 0.19351 0.19392 0.19425 0.19450 0.19452 0.19475 0.19505 0.19534 0.19543 0.19557 0.19695 0.19759 0.19838 0.20312 0.20636 0.21460 0.21967 0.22116 0.22261 0.22613 0.22715 0.23143 0.23515 0.23657 0.24076 0.25139 0.25464 0.25642 0.25835 0.25959 0.26102 0.26281 0.26439 0.26756 0.26946 0.27293 0.28004 0.28082 0.28279 0.28596 0.28632 0.28727 0.28824 0.28906 0.29013 0.29153 0.29247 0.29355 0.29450 0.29721 0.30465 0.30626 0.30737 0.31076 0.31325 0.31881 0.32152 0.32234 0.32571 0.32873 0.32969 0.33749 0.33943 0.34087 0.34156 0.34348 0.34351 0.34407 0.34416 0.34450 0.34477 0.34529 0.34552 0.34564 0.34566 0.34578 0.34599 0.34676 0.34710 0.34725 0.34741 0.34778 0.34822 0.34861 0.34880 0.34957 0.34972 0.35075 0.35092 0.35157 0.35217 0.35281 0.35401 0.35463 0.35477 0.35491 0.35494 0.35608 0.35755 0.35899 0.36217 0.36304 0.36394 0.36436 0.36508 0.36521 0.36527 0.36544 0.36546 0.36564 0.36578 0.36587 0.36593 0.36612 0.36633 0.36640 0.36699 0.36725 0.36735 0.36750 0.36769 0.36787 0.36807 0.36847 0.36877 0.36904 0.36922 0.36936 0.37030 0.37047 0.37189 0.37299 0.37393 0.37431 0.37455 0.38103 0.38168 0.38828 0.39113 0.40281 0.40534 0.41114 0.42502 0.42604 0.42666 0.42702 0.42883 0.43002 0.43049 0.43119 0.43142 0.43183 0.43294 0.43428 0.43884 0.44068 0.47372 0.47747 0.48227 0.48360 0.48522 0.48567 0.48638 0.48666 0.48715 0.48745 0.48829 0.48839 0.48851 0.48858 0.48987 0.49184 0.51670 0.51847 0.51873 0.52397 0.52413 0.52474 0.52553 0.52751 0.54105 0.60616 0.81318 1.62059</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">A3        D94       D96       D2        A6</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                   -0.25101   0.24791  -0.23264  -0.21200  -0.20383</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D46       D3        D43       D42       D15</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 47.04 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00137252 0.00000071</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000021 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="902">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 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 A280 A281 A282 A283 A284 A285 A286 A287 A288 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 D453</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="902">3.90350 3.93882 4.35742 4.41296 3.94313 2.05720 2.06156 2.73013 2.05649 2.87346 3.48235 3.48021 3.47795 3.47818 3.48618 3.47386 2.62449 2.61900 2.72377 2.72568 2.95639 2.88776 2.87541 2.89013 2.87428 2.63026 2.63657 2.05212 2.62679 2.05541 2.64917 2.63526 2.05243 2.63653 2.05194 2.05185 2.64629 2.63664 2.63042 2.63505 2.05214 2.62980 2.05296 2.63189 2.04726 2.05152 2.05201 2.63309 2.63783 2.63770 2.63184 2.04947 2.63227 2.05100 2.63186 2.59849 2.88869 2.05098 2.63994 2.64116 2.63462 2.63233 2.04926 2.62787 2.05089 2.63596 2.59538 2.88966 2.05086 2.64912 2.64060 2.63023 2.63437 2.05223 2.62842 2.05375 2.63449 2.05055 2.05218 2.05226 2.64196 2.64723 2.63283 2.63298 2.05240 2.63191 2.05101 2.62989 2.05122 2.05207 2.05195 2.89219 2.92309 2.06586 2.06583 2.06877 2.06906 2.06904 2.06752 2.06753 2.06761 2.06863 2.06803 2.06385 2.06951 2.06427 2.06740 2.06852 2.06388 2.06925 2.06802 2.54914 2.82128 2.92046 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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000004 0.000001 0.011950 0.001373</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.537046e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="161">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">1 1 1 1 1 2 2 2 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 21 21 22 22 22 23 23 24 24 25 26 30 30 31 31 31 32 32 33 33 34 35 39 39 40 40 40 41 41 42 42 43 44 48 48 49 49 49 50 50 51 51 52 53 59 59 60 60 60 61 61 62 62 63 64 75 75 77 77 77 81 81 81 85 85 85 89 89 89 93 93 93 97 97 97 101 101 101 102 102 103 103 105 105 106 106 107 107 108 109 110 110 112 112 114 114 114 115 115 116 119 119 119 120 120 120 121 121 121 122 122 122 137 137 137 138 138 139 139 140 140 142 142 144 148</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">2 5 6 7 8 3 4 5 136 148 21 30 59 39 48 76 9 10 11 12 12 93 97 85 89 16 17 20 17 70 76 16 18 76 19 72 23 24 25 26 29 26 71 25 27 28 73 32 33 34 35 38 35 36 34 74 75 37 41 42 43 44 47 44 45 43 74 75 46 50 51 52 53 58 53 54 52 55 56 57 61 62 63 64 69 64 65 63 66 67 68 77 81 78 79 80 82 83 84 86 87 88 90 91 92 94 95 96 98 99 100 102 103 148 104 105 106 107 108 109 110 111 112 113 114 115 116 117 116 118 115 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 138 139 148 140 141 142 143 144 145 144 146 147 149</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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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|-DE/DX =    0.0</array>
                     </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">-0.2096466155</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">TetraHydroFuran</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">7.425700</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.974025</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">C68H71B2CuO5P2</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">0.0365691 0.0250434 0.0235686</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1299  1286  1288  1293  1299 MxSgAt=   149 MxSgA2=   149.</scalar>
                     </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">-3268.45356006286</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3268.45356006</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">3.170791554655e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.705323875450e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.589713273071e+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">NGot=  2147483648 LenX=  2142662443 LenY=  2140283137</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=   149.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process    150 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   7.4257, EpsInf=   1.9740)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">46083 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    2147483648 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      96.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=      24 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   450 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">450 vectors produced by pass  0 Test12= 3.29D-13 1.00D-09 XBig12= 4.20D+02 3.41D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    24 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">450 vectors produced by pass  1 Test12= 3.29D-13 1.00D-09 XBig12= 2.65D+01 5.66D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">450 vectors produced by pass  2 Test12= 3.29D-13 1.00D-09 XBig12= 5.91D-01 1.09D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">447 vectors produced by pass  3 Test12= 3.29D-13 1.00D-09 XBig12= 7.32D-03 1.25D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">447 vectors produced by pass  4 Test12= 3.29D-13 1.00D-09 XBig12= 7.67D-05 8.46D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">447 vectors produced by pass  5 Test12= 3.29D-13 1.00D-09 XBig12= 6.00D-07 3.77D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">378 vectors produced by pass  6 Test12= 3.29D-13 1.00D-09 XBig12= 3.49D-09 3.08D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">77 vectors produced by pass  7 Test12= 3.29D-13 1.00D-09 XBig12= 1.95D-11 2.70D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">15 vectors produced by pass  8 Test12= 3.29D-13 1.00D-09 XBig12= 1.15D-13 2.09D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass  9 Test12= 3.29D-13 1.00D-09 XBig12= 1.64D-15 1.79D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 10 Test12= 3.29D-13 1.00D-09 XBig12= 4.03D-15 1.52D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 3.55D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  3168 with   450 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000     1090.43 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /home/programes/qq/gaussian/g16.A03/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT440456.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Feb  4 08:09:42 2026</scalar>
               </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 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="149">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="149">Cu C H H C P P B O O C C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H H H C C C C C C H H H H H H H H H O C C C H H H C H H H C H H H C H H H C H H H C H H H C C C H B C C O O C H C H C C C H H C C C C H H H H H H H H H H H H H H C C C C H C H C H H H C H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="149">-0.598683 -0.279952 0.157279 0.153828 -0.196123 0.363493 0.389617 0.622810 -0.513101 -0.506713 0.236986 0.229392 -0.146719 -0.136532 -0.141944 -0.140315 -0.133999 0.141480 0.150409 0.149809 -0.085893 -0.145520 -0.136656 -0.102707 -0.133893 -0.146494 0.135202 0.138363 0.151312 -0.070130 -0.184918 -0.150233 0.280721 0.079896 -0.147540 0.145450 0.149898 0.145409 -0.108352 -0.182041 -0.153757 0.284163 0.083593 -0.147430 0.149058 0.151274 0.146636 -0.081336 -0.146781 -0.127422 -0.144577 -0.144357 -0.145519 0.161800 0.142532 0.149511 0.150979 0.149308 -0.086091 -0.139696 -0.134271 -0.103702 -0.146855 -0.139456 0.138192 0.159917 0.154001 0.151077 0.151094 0.159442 0.142953 0.144504 0.150857 -0.553982 -0.080326 -0.077674 -0.375987 0.136661 0.136736 0.139139 -0.346086 0.133339 0.133678 0.142285 -0.378227 0.132977 0.125189 0.135936 -0.372384 0.131052 0.127164 0.125827 -0.358562 0.120795 0.129517 0.118835 -0.378458 0.133537 0.127910 0.133974 0.026020 -0.268436 0.042745 0.112635 0.527658 -0.141953 -0.158391 -0.505425 -0.492041 -0.152061 0.139100 -0.152355 0.138713 0.235194 0.232829 -0.150363 0.144144 0.144244 -0.381523 -0.374367 -0.368322 -0.371315 0.143135 0.131676 0.133703 0.136337 0.133973 0.128032 0.127639 0.129587 0.123678 0.130449 0.126939 0.137063 0.123255 0.102854 0.117278 -0.177592 -0.113586 -0.155507 0.124465 -0.152081 0.123722 -0.159485 0.138800 0.132019 0.136231 -0.140985 0.136269</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="78">1 2 5 6 7 8 9 10 11 12 13 14 15 16 17 21 22 23 24 25 26 30 31 32 33 34 35 39 40 41 42 43 44 48 49 50 51 52 53 59 60 61 62 63 64 74 75 76 77 81 85 89 93 97 101 102 103 105 106 107 108 109 110 112 114 115 116 119 120 121 122 137 138 139 140 142 144 148</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="78">Cu C C P P B O O 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 O C C C C C C C C C C C B C C O O 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="78">-0.598683 0.031155 -0.093269 0.363493 0.389617 0.622810 -0.513101 -0.506713 0.236986 0.229392 0.003090 0.022911 -0.000464 0.010094 0.010505 -0.085893 0.005793 0.006297 0.032495 0.004471 0.004363 -0.070130 -0.039509 -0.004783 0.280721 0.079896 0.002358 -0.108352 -0.035405 -0.004699 0.284163 0.083593 0.003843 -0.081336 0.002527 0.034378 -0.002045 0.005154 0.005459 -0.086091 0.011398 0.003921 0.056215 0.007146 0.011621 -0.553982 -0.080326 -0.077674 0.036548 0.063216 0.015876 0.011659 0.010585 0.016963 0.026020 -0.155801 0.042745 0.527658 -0.002853 -0.019679 -0.505425 -0.492041 -0.007917 -0.008111 0.235194 0.232829 -0.007228 0.020192 0.015276 0.015393 0.015942 0.117278 -0.053127 0.010136 -0.016707 -0.020062 -0.023254 -0.004717</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00002</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">1059.312 -2.7001114 .466 24.095 -7.9601097 .506</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">854.211 7.056 928.547 17.249 -5.922 934.372</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.46508705e+00 -1.94147878e+00 -3.26372748e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.05931239e+03 -2.70023985e+00 1.11446570e+03 2.40952136e+01 -7.95971853e+00 1.09750556e+03</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">-194.9005 -4.7812 -0.0015 -0.0003 0.0005 3.4495 4.9790 11.3327 20.4608</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="441">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="441">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">19.045595</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0186</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.6411 8.3463 0.3011</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.0141 1.8687 3.1454 -14.6411 8.3463 0.3011</array>
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                  </list>
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                  <bond atomRefs2="a102 a105" order="S"/>
                  <bond atomRefs2="a103 a107" order="S"/>
                  <bond atomRefs2="a103 a106" order="S"/>
                  <bond atomRefs2="a105 a108" order="S"/>
                  <bond atomRefs2="a105 a109" order="S"/>
                  <bond atomRefs2="a106 a111" order="S"/>
                  <bond atomRefs2="a106 a110" order="S"/>
                  <bond atomRefs2="a107 a113" order="S"/>
                  <bond atomRefs2="a107 a112" order="S"/>
                  <bond atomRefs2="a108 a114" order="S"/>
                  <bond atomRefs2="a109 a115" order="S"/>
                  <bond atomRefs2="a110 a116" order="S"/>
                  <bond atomRefs2="a110 a117" order="S"/>
                  <bond atomRefs2="a112 a118" order="S"/>
                  <bond atomRefs2="a112 a116" order="S"/>
                  <bond atomRefs2="a114 a119" order="S"/>
                  <bond atomRefs2="a114 a120" order="S"/>
                  <bond atomRefs2="a114 a115" order="S"/>
                  <bond atomRefs2="a115 a121" order="S"/>
                  <bond atomRefs2="a115 a122" order="S"/>
                  <bond atomRefs2="a116 a123" order="S"/>
                  <bond atomRefs2="a119 a125" order="S"/>
                  <bond atomRefs2="a119 a126" order="S"/>
                  <bond atomRefs2="a119 a124" order="S"/>
                  <bond atomRefs2="a120 a128" order="S"/>
                  <bond atomRefs2="a120 a129" order="S"/>
                  <bond atomRefs2="a120 a127" order="S"/>
                  <bond atomRefs2="a121 a130" order="S"/>
                  <bond atomRefs2="a121 a131" order="S"/>
                  <bond atomRefs2="a121 a132" order="S"/>
                  <bond atomRefs2="a122 a133" order="S"/>
                  <bond atomRefs2="a122 a134" order="S"/>
                  <bond atomRefs2="a122 a135" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a137 a148" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a138 a141" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a139 a143" order="S"/>
                  <bond atomRefs2="a139 a142" order="S"/>
                  <bond atomRefs2="a140 a144" order="S"/>
                  <bond atomRefs2="a140 a145" order="S"/>
                  <bond atomRefs2="a142 a146" order="S"/>
                  <bond atomRefs2="a142 a144" order="S"/>
                  <bond atomRefs2="a144 a147" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1043.8401220000014</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C39H32OP2.C23H27BO2.C6H12BO2.Cu/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-6-20(18-13-9-7-10-14-18)21(19-15-11-8-12-16-19)17-24-25-22(2,3)23(4,5)26-24;1-5(2)6(3,4)9-7-8-5;/h3-28H,1-2H3;6-17,20H,1H2,2-5H3;1-4H3;/q;;+1;-1/rC68H71B2CuO5P2/c1-64(2)56-43-29-45-59-62(56)72-63-57(64)44-30-46-60(63)78(53-39-25-15-26-40-53,54-41-27-16-28-42-54)71(70-75-67(7,8)68(9,10)76-70,77(59,51-35-21-13-22-36-51)52-37-23-14-24-38-52)48-58(71)61(50-33-19-12-20-34-50)55(49-31-17-11-18-32-49)47-69-73-65(3,4)66(5,6)74-69/h11-47,58,61H,48H2,1-10H3">
                  <scalar dataType="xsd:integer" 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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
