# Input file for OCA impurity solver. l= 2 J= 0.7 Eimp= [0.0, 0.19744132499999978, 0.050685545000000332, 0.048866830000001471, 0.19878801500000165] c= 0.0 mOCA= 0.001 Eoca= 1.0 5 2 2 2 2 2 378 0 # Number of baths it's degeneracy and number of local valence and local core states # N0 N1 N2 N3 N4 Mtot deg Eatom #b #b #b #b #b #f #f #f #f #f 0 1.00 1.00 1.00 1.00 0.00 4 2 -4.2000 1 1 1 1 2 0 0 0 0 0 2.00 x 116 2.00 x 103 2.00 x 114 2.00 x 112 2.00 x 101 2.00 x 99 # S 2.0 Eatom= -3.90300658294 1 1.00 0.00 1.00 1.00 1.00 4 2 -4.2000 1 2 1 1 1 0 0 0 0 0 2.00 x 117 2.00 x 101 2.00 x 99 2.00 x 115 2.00 x 113 2.00 x 104 # S 2.0 Eatom= -3.90165989294 2 1.00 1.00 0.00 1.00 1.00 4 2 -4.2000 1 1 2 1 1 0 0 0 0 0 2.00 x 105 2.00 x 120 2.00 x 102 2.00 x 99 2.00 x 118 2.00 x 121 # S 2.0 Eatom= -3.75490409491 3 1.00 1.00 1.00 0.00 1.00 4 2 -4.2000 1 1 1 2 1 0 0 0 0 0 2.00 x 106 2.00 x 122 2.00 x 119 2.00 x 102 2.00 x 99 2.00 x 123 # S 2.0 Eatom= -3.75308537991 4 0.00 1.00 1.00 1.00 1.00 4 2 -4.2000 2 1 1 1 1 0 0 0 0 0 2.00 x 99 2.00 x 100 2.00 x 128 2.00 x 109 2.00 x 108 2.00 x 129 # S 2.0 Eatom= -3.70421861127 5 1.00 1.00 1.00 1.00 0.00 4 2 -2.8205 1 1 1 1 2 0 0 0 0 0 2.00 x 116 2.00 x 125 2.00 x 146 2.00 x 144 2.00 x 107 2.00 x 100 # S 1.5 Eatom= -2.52351933067 6 1.00 0.00 1.00 1.00 1.00 4 2 -2.8205 1 2 1 1 1 0 0 0 0 0 2.00 x 117 2.00 x 107 2.00 x 100 2.00 x 147 2.00 x 145 2.00 x 126 # S 1.5 Eatom= -2.52217264067 7 1.00 1.00 1.00 1.00 0.00 4 4 -2.7402 1 1 2 2 2 0 0 0 0 0 4.00 x 156 4.00 x 130 2.00 x 114 2.00 x 140 2.00 x 112 2.00 x 138 4.00 x 102 4.00 x 110 # S 1.5 Eatom= -2.44317741916 8 1.00 0.00 1.00 1.00 1.00 4 4 -2.7402 1 2 2 2 1 0 0 0 0 0 4.00 x 157 4.00 x 110 4.00 x 102 2.00 x 141 2.00 x 115 2.00 x 113 2.00 x 139 4.00 x 131 # S 1.5 Eatom= -2.44183072916 9 0.00 1.00 1.00 1.00 1.00 4 4 -2.8205 2 2 1 1 2 0 0 0 0 0 4.00 x 101 4.00 x 107 2.00 x 182 2.00 x 128 4.00 x 135 4.00 x 134 2.00 x 183 2.00 x 129 # S 1.5 Eatom= -2.32473132462 10 1.00 1.00 0.00 1.00 1.00 4 4 -2.7402 1 2 2 1 2 0 0 0 0 0 4.00 x 132 2.00 x 120 2.00 x 178 4.00 x 101 4.00 x 110 4.00 x 148 2.00 x 121 2.00 x 179 # S 1.5 Eatom= -2.29507493714 11 1.00 1.00 0.00 1.00 1.00 4 2 -2.7402 1 1 2 1 1 0 0 0 0 0 2.00 x 136 2.00 x 160 2.00 x 102 2.00 x 111 2.00 x 118 2.00 x 162 # S 1.5 Eatom= -2.29507493114 12 1.00 1.00 1.00 0.00 1.00 4 4 -2.7402 1 2 1 2 2 0 0 0 0 0 4.00 x 133 2.00 x 122 2.00 x 180 4.00 x 149 4.00 x 101 4.00 x 110 2.00 x 181 2.00 x 123 # S 1.5 Eatom= -2.29325622214 13 1.00 1.00 1.00 0.00 1.00 4 2 -2.7402 1 1 1 2 1 0 0 0 0 0 2.00 x 137 2.00 x 163 2.00 x 119 2.00 x 102 2.00 x 111 2.00 x 165 # S 1.5 Eatom= -2.29325621614 14 1.00 1.00 1.00 1.00 0.00 4 2 -2.4991 1 1 1 1 2 0 0 0 0 0 2.00 x 156 2.00 x 103 2.00 x 152 2.00 x 150 2.00 x 101 2.00 x 127 # S 1.5 Eatom= -2.20215176542 15 1.00 0.00 1.00 1.00 1.00 4 2 -2.4991 1 2 1 1 1 0 0 0 0 0 2.00 x 157 2.00 x 101 2.00 x 127 2.00 x 153 2.00 x 151 2.00 x 104 # S 1.5 Eatom= -2.20080507542 16 1.00 1.00 0.00 1.00 1.00 4 2 -2.5795 1 1 2 1 1 0 0 0 0 0 2.00 x 105 2.00 x 166 2.00 x 124 2.00 x 100 2.00 x 176 2.00 x 167 # S 1.5 Eatom= -2.13439118891 17 1.00 1.00 1.00 0.00 1.00 4 2 -2.5795 1 1 1 2 1 0 0 0 0 0 2.00 x 106 2.00 x 168 2.00 x 177 2.00 x 124 2.00 x 100 2.00 x 169 # S 1.5 Eatom= -2.13257247391 18 0.00 1.00 1.00 1.00 1.00 4 4 -2.5795 2 1 2 2 1 0 0 0 0 0 4.00 x 102 4.00 x 124 4.00 x 182 2.00 x 109 2.00 x 143 2.00 x 142 2.00 x 108 4.00 x 183 # S 1.5 Eatom= -2.08370566487 19 1.00 1.00 1.00 1.00 0.00 4 2 -2.3607 1 1 1 1 2 0 0 0 0 0 2.00 x 156 2.00 x 125 2.00 x 140 2.00 x 138 2.00 x 111 2.00 x 107 # S 1.0 Eatom= -2.06369021965 20 1.00 0.00 1.00 1.00 1.00 4 2 -2.3607 1 2 1 1 1 0 0 0 0 0 2.00 x 157 2.00 x 111 2.00 x 107 2.00 x 141 2.00 x 139 2.00 x 126 # S 1.0 Eatom= -2.06234352965 21 1.00 1.00 0.00 1.00 1.00 4 4 -2.3607 1 2 2 1 2 0 0 0 0 0 4.00 x 132 2.00 x 166 2.00 x 160 4.00 x 110 4.00 x 107 4.00 x 148 2.00 x 167 2.00 x 162 # S 1.0 Eatom= -1.91558773764 22 1.00 1.00 1.00 0.00 1.00 4 4 -2.3607 1 2 1 2 2 0 0 0 0 0 4.00 x 133 2.00 x 168 2.00 x 163 4.00 x 149 4.00 x 110 4.00 x 107 2.00 x 165 2.00 x 169 # S 1.0 Eatom= -1.91376902264 23 2.00 1.00 0.00 0.00 1.00 4 2 -2.3026 0 1 2 2 1 0 0 0 0 0 2.00 x 174 2.00 x 137 2.00 x 106 2.00 x 136 2.00 x 105 2.00 x 175 # S 1.0 Eatom= -1.90633490641 24 0.00 1.00 1.00 2.00 0.00 4 2 -2.2222 2 1 1 0 2 0 0 0 0 0 2.00 x 112 2.00 x 144 2.00 x 170 2.00 x 154 2.00 x 134 2.00 x 108 # S 1.0 Eatom= -1.87636186485 25 0.00 0.00 1.00 2.00 1.00 4 2 -2.2222 2 2 1 0 1 0 0 0 0 0 2.00 x 145 2.00 x 113 2.00 x 134 2.00 x 108 2.00 x 155 2.00 x 172 # S 1.0 Eatom= -1.87501517485 26 0.00 1.00 2.00 1.00 0.00 4 2 -2.2222 2 1 0 1 2 0 0 0 0 0 2.00 x 146 2.00 x 114 2.00 x 171 2.00 x 154 2.00 x 109 2.00 x 135 # S 1.0 Eatom= -1.87454314985 27 0.00 0.00 2.00 1.00 1.00 4 2 -2.2222 2 2 0 1 1 0 0 0 0 0 2.00 x 147 2.00 x 115 2.00 x 109 2.00 x 135 2.00 x 155 2.00 x 173 # S 1.0 Eatom= -1.87319645985 28 1.00 1.00 1.00 1.00 0.00 4 4 -2.1197 1 1 2 2 2 0 0 0 0 0 4.00 x 156 4.00 x 130 2.00 x 152 2.00 x 146 2.00 x 150 2.00 x 144 4.00 x 110 4.00 x 124 # S 1.0 Eatom= -1.82266456591 29 1.00 0.00 1.00 1.00 1.00 4 4 -2.1197 1 2 2 2 1 0 0 0 0 0 4.00 x 157 4.00 x 110 4.00 x 124 2.00 x 153 2.00 x 147 2.00 x 151 2.00 x 145 4.00 x 131 # S 1.0 Eatom= -1.82131787591 30 0.00 1.00 1.00 1.00 1.00 4 4 -2.2803 1 1 1 1 1 0 0 0 0 0 8.00 x 110 4.00 x 182 4.00 x 135 4.00 x 134 4.00 x 183 # S 1.0 Eatom= -1.78456034249 31 0.00 2.00 1.00 1.00 0.00 4 2 -2.2222 2 0 1 1 2 0 0 0 0 0 2.00 x 125 2.00 x 103 2.00 x 171 2.00 x 170 2.00 x 182 2.00 x 128 # S 1.0 Eatom= -1.72778736985 32 0.00 0.00 1.00 1.00 2.00 4 2 -2.2222 2 2 1 1 0 0 0 0 0 0 2.00 x 126 2.00 x 104 2.00 x 183 2.00 x 129 2.00 x 173 2.00 x 172 # S 1.0 Eatom= -1.72509398985 33 1.00 2.00 0.00 1.00 0.00 4 2 -2.1419 1 0 2 1 2 0 0 0 0 0 2.00 x 158 2.00 x 103 2.00 x 130 2.00 x 184 2.00 x 120 2.00 x 178 # S 1.0 Eatom= -1.69813098238 34 1.00 2.00 1.00 0.00 0.00 4 2 -2.1419 1 0 1 2 2 0 0 0 0 0 2.00 x 159 2.00 x 186 2.00 x 103 2.00 x 130 2.00 x 122 2.00 x 180 # S 1.0 Eatom= -1.69631226738 35 1.00 0.00 0.00 1.00 2.00 4 2 -2.1419 1 2 2 1 0 0 0 0 0 0 2.00 x 161 2.00 x 121 2.00 x 179 2.00 x 104 2.00 x 131 2.00 x 185 # S 1.0 Eatom= -1.69543760238 36 1.00 0.00 1.00 0.00 2.00 4 2 -2.1419 1 2 1 2 0 0 0 0 0 0 2.00 x 164 2.00 x 181 2.00 x 123 2.00 x 187 2.00 x 104 2.00 x 131 # S 1.0 Eatom= -1.69361888738 37 2.00 1.00 0.00 0.00 1.00 4 2 -2.0034 0 1 1 1 1 0 0 0 0 0 2.00 x 174 4.00 x 133 4.00 x 132 2.00 x 175 # S 0.5 Eatom= -1.60718958402 38 2.00 1.00 0.00 1.00 0.00 4 2 -1.8205 0 1 2 1 2 0 0 0 0 0 2.00 x 158 2.00 x 116 2.00 x 156 2.00 x 188 2.00 x 105 2.00 x 132 # S 1.0 Eatom= -1.57420480195 39 2.00 0.00 0.00 1.00 1.00 4 2 -1.8205 0 2 2 1 1 0 0 0 0 0 2.00 x 105 2.00 x 132 2.00 x 157 2.00 x 117 2.00 x 189 2.00 x 161 # S 1.0 Eatom= -1.57285811195 40 2.00 1.00 1.00 0.00 0.00 4 2 -1.8205 0 1 1 2 2 0 0 0 0 0 2.00 x 159 2.00 x 190 2.00 x 116 2.00 x 156 2.00 x 133 2.00 x 106 # S 1.0 Eatom= -1.57238608695 41 2.00 0.00 1.00 0.00 1.00 4 2 -1.8205 0 2 1 2 1 0 0 0 0 0 2.00 x 133 2.00 x 106 2.00 x 191 2.00 x 157 2.00 x 117 2.00 x 164 # S 1.0 Eatom= -1.57103939695 42 0.00 1.00 1.00 1.00 1.00 4 2 -2.0393 2 1 1 1 1 0 0 0 0 0 2.00 x 127 2.00 x 111 2.00 x 182 2.00 x 143 2.00 x 142 2.00 x 183 # S 1.0 Eatom= -1.54353468274 43 1.00 1.00 0.00 1.00 1.00 4 2 -1.8786 1 1 2 1 1 0 0 0 0 0 2.00 x 136 2.00 x 178 2.00 x 127 2.00 x 124 2.00 x 176 2.00 x 179 # S 1.0 Eatom= -1.43353642415 44 1.00 1.00 1.00 0.00 1.00 4 2 -1.8786 1 1 1 2 1 0 0 0 0 0 2.00 x 137 2.00 x 180 2.00 x 177 2.00 x 127 2.00 x 124 2.00 x 181 # S 1.0 Eatom= -1.43171770915 45 1.00 1.00 0.00 2.00 0.00 4 2 -1.6598 1 1 2 0 2 0 0 0 0 0 2.00 x 188 2.00 x 184 2.00 x 112 2.00 x 138 2.00 x 118 2.00 x 148 # S 1.0 Eatom= -1.36465416989 46 1.00 0.00 0.00 2.00 1.00 4 2 -1.6598 1 2 2 0 1 0 0 0 0 0 2.00 x 189 2.00 x 118 2.00 x 148 2.00 x 113 2.00 x 139 2.00 x 185 # S 1.0 Eatom= -1.36330747989 47 1.00 1.00 2.00 0.00 0.00 4 2 -1.6598 1 1 0 2 2 0 0 0 0 0 2.00 x 190 2.00 x 186 2.00 x 114 2.00 x 140 2.00 x 149 2.00 x 119 # S 1.0 Eatom= -1.36101673989 48 1.00 0.00 2.00 0.00 1.00 4 2 -1.6598 1 2 0 2 1 0 0 0 0 0 2.00 x 191 2.00 x 149 2.00 x 119 2.00 x 141 2.00 x 115 2.00 x 187 # S 1.0 Eatom= -1.35967004989 49 0.00 1.00 1.00 2.00 0.00 4 2 -1.6821 2 1 1 0 2 0 0 0 0 0 2.00 x 150 2.00 x 138 2.00 x 170 2.00 x 154 2.00 x 134 2.00 x 142 # S 0.5 Eatom= -1.33619088272 50 0.00 0.00 1.00 2.00 1.00 4 2 -1.6821 2 2 1 0 1 0 0 0 0 0 2.00 x 151 2.00 x 139 2.00 x 134 2.00 x 142 2.00 x 155 2.00 x 172 # S 0.5 Eatom= -1.33484419272 51 0.00 1.00 2.00 1.00 0.00 4 2 -1.6821 2 1 0 1 2 0 0 0 0 0 2.00 x 152 2.00 x 140 2.00 x 171 2.00 x 154 2.00 x 135 2.00 x 143 # S 0.5 Eatom= -1.33437216772 52 0.00 0.00 2.00 1.00 1.00 4 2 -1.6821 2 2 0 1 1 0 0 0 0 0 2.00 x 141 2.00 x 153 2.00 x 135 2.00 x 143 2.00 x 155 2.00 x 173 # S 0.5 Eatom= -1.33302547772 53 1.00 2.00 0.00 1.00 0.00 4 2 -1.7624 1 0 2 1 2 0 0 0 0 0 2.00 x 158 2.00 x 125 2.00 x 130 2.00 x 184 2.00 x 166 2.00 x 160 # S 0.5 Eatom= -1.31864378287 54 1.00 2.00 1.00 0.00 0.00 4 2 -1.7624 1 0 1 2 2 0 0 0 0 0 2.00 x 159 2.00 x 186 2.00 x 125 2.00 x 130 2.00 x 168 2.00 x 163 # S 0.5 Eatom= -1.31682506787 55 1.00 0.00 0.00 1.00 2.00 4 2 -1.7624 1 2 2 1 0 0 0 0 0 0 2.00 x 161 2.00 x 167 2.00 x 162 2.00 x 126 2.00 x 131 2.00 x 185 # S 0.5 Eatom= -1.31595040287 56 1.00 0.00 1.00 0.00 2.00 4 2 -1.7624 1 2 1 2 0 0 0 0 0 0 2.00 x 164 2.00 x 165 2.00 x 169 2.00 x 187 2.00 x 126 2.00 x 131 # S 0.5 Eatom= -1.31413168787 57 0.00 2.00 1.00 1.00 0.00 4 2 -1.6821 1 0 1 1 1 0 0 0 0 0 4.00 x 130 2.00 x 171 2.00 x 170 4.00 x 182 # S 0.5 Eatom= -1.18761638772 58 0.00 0.00 1.00 1.00 2.00 4 2 -1.6821 1 1 1 1 0 0 0 0 0 0 4.00 x 131 4.00 x 183 2.00 x 173 2.00 x 172 # S 0.5 Eatom= -1.18492300772 59 1.00 2.00 0.00 0.00 1.00 4 2 -1.6598 1 0 2 2 1 0 0 0 0 0 2.00 x 174 2.00 x 122 2.00 x 163 2.00 x 120 2.00 x 160 2.00 x 197 # S 1.0 Eatom= -1.06615845985 60 1.00 1.00 0.00 0.00 2.00 4 2 -1.6598 1 1 2 2 0 0 0 0 0 0 2.00 x 175 2.00 x 197 2.00 x 165 2.00 x 123 2.00 x 121 2.00 x 162 # S 1.0 Eatom= -1.06481176985 61 2.00 1.00 0.00 1.00 0.00 4 2 -1.2803 0 1 1 1 2 0 0 0 0 0 2.00 x 158 4.00 x 156 2.00 x 188 2.00 x 136 2.00 x 132 # S 0.5 Eatom= -1.03403381982 62 2.00 0.00 0.00 1.00 1.00 4 2 -1.2803 0 2 1 1 1 0 0 0 0 0 2.00 x 136 2.00 x 132 4.00 x 157 2.00 x 189 2.00 x 161 # S 0.5 Eatom= -1.03268712982 63 2.00 1.00 1.00 0.00 0.00 4 2 -1.2803 0 1 1 1 2 0 0 0 0 0 2.00 x 159 2.00 x 190 4.00 x 156 2.00 x 133 2.00 x 137 # S 0.5 Eatom= -1.03221510482 64 2.00 0.00 1.00 0.00 1.00 4 2 -1.2803 0 2 1 1 1 0 0 0 0 0 2.00 x 133 2.00 x 137 2.00 x 191 4.00 x 157 2.00 x 164 # S 0.5 Eatom= -1.03086841482 65 2.00 2.00 0.00 0.00 0.00 4 1 -1.4051 0 0 1 1 1 0 0 0 0 0 2.00 x 159 2.00 x 158 2.00 x 174 # S 0.0 Eatom= -1.01024562926 66 2.00 0.00 0.00 0.00 2.00 4 1 -1.4051 0 1 1 1 0 0 0 0 0 0 2.00 x 175 2.00 x 164 2.00 x 161 # S 0.0 Eatom= -1.00755224926 67 0.00 1.00 0.00 2.00 1.00 4 2 -1.4991 2 1 2 0 1 0 0 0 0 0 2.00 x 118 2.00 x 176 2.00 x 193 2.00 x 142 2.00 x 108 2.00 x 194 # S 1.0 Eatom= -1.0051824156 68 0.00 1.00 2.00 0.00 1.00 4 2 -1.4991 2 1 0 2 1 0 0 0 0 0 2.00 x 119 2.00 x 177 2.00 x 195 2.00 x 109 2.00 x 143 2.00 x 196 # S 1.0 Eatom= -1.0015449856 69 1.00 0.00 1.00 2.00 0.00 4 2 -0.9368 1 2 1 0 2 0 0 0 0 0 2.00 x 198 2.00 x 150 2.00 x 112 2.00 x 192 2.00 x 151 2.00 x 113 # S 1.0 Eatom= -0.788332988671 70 1.00 0.00 2.00 1.00 0.00 4 2 -0.9368 1 2 0 1 2 0 0 0 0 0 2.00 x 199 2.00 x 152 2.00 x 114 2.00 x 192 2.00 x 153 2.00 x 115 # S 1.0 Eatom= -0.786514273671 71 1.00 1.00 0.00 2.00 0.00 4 2 -1.0393 1 1 2 0 2 0 0 0 0 0 2.00 x 188 2.00 x 184 2.00 x 150 2.00 x 144 2.00 x 176 2.00 x 148 # S 0.5 Eatom= -0.744141316646 72 1.00 0.00 0.00 2.00 1.00 4 2 -1.0393 1 2 2 0 1 0 0 0 0 0 2.00 x 189 2.00 x 176 2.00 x 148 2.00 x 151 2.00 x 145 2.00 x 185 # S 0.5 Eatom= -0.742794626646 73 1.00 1.00 2.00 0.00 0.00 4 2 -1.0393 1 1 0 2 2 0 0 0 0 0 2.00 x 190 2.00 x 186 2.00 x 152 2.00 x 146 2.00 x 149 2.00 x 177 # S 0.5 Eatom= -0.740503886646 74 1.00 0.00 2.00 0.00 1.00 4 2 -1.0393 1 2 0 2 1 0 0 0 0 0 2.00 x 191 2.00 x 149 2.00 x 177 2.00 x 153 2.00 x 147 2.00 x 187 # S 0.5 Eatom= -0.739157196646 75 0.00 1.00 0.00 2.00 1.00 4 2 -1.2000 1 1 1 0 1 0 0 0 0 0 4.00 x 148 2.00 x 193 4.00 x 134 2.00 x 194 # S 0.5 Eatom= -0.706037093221 76 0.00 1.00 2.00 0.00 1.00 4 2 -1.2000 1 1 0 1 1 0 0 0 0 0 4.00 x 149 2.00 x 195 4.00 x 135 2.00 x 196 # S 0.5 Eatom= -0.702399663221 77 2.00 0.00 1.00 1.00 0.00 4 2 -0.6154 0 2 1 1 2 0 0 0 0 0 2.00 x 116 2.00 x 156 2.00 x 199 2.00 x 198 2.00 x 157 2.00 x 117 # S 1.0 Eatom= -0.515832313246 78 1.00 2.00 0.00 0.00 1.00 4 2 -1.0393 1 0 2 2 1 0 0 0 0 0 2.00 x 174 2.00 x 168 2.00 x 180 2.00 x 166 2.00 x 178 2.00 x 197 # S 0.5 Eatom= -0.445645606604 79 1.00 1.00 0.00 0.00 2.00 4 2 -1.0393 1 1 2 2 0 0 0 0 0 0 2.00 x 175 2.00 x 197 2.00 x 181 2.00 x 169 2.00 x 167 2.00 x 179 # S 0.5 Eatom= -0.444298916604 80 1.00 0.00 1.00 2.00 0.00 4 2 -0.5573 1 2 1 0 2 0 0 0 0 0 2.00 x 198 2.00 x 144 2.00 x 138 2.00 x 192 2.00 x 145 2.00 x 139 # S 0.5 Eatom= -0.408845789164 81 1.00 0.00 2.00 1.00 0.00 4 2 -0.5573 1 2 0 1 2 0 0 0 0 0 2.00 x 199 2.00 x 146 2.00 x 140 2.00 x 192 2.00 x 141 2.00 x 147 # S 0.5 Eatom= -0.407027074164 82 0.00 0.00 2.00 2.00 0.00 4 1 -0.6017 1 1 0 0 1 0 0 0 0 0 2.00 x 192 2.00 x 154 2.00 x 155 # S 0.0 Eatom= -0.402604698453 83 0.00 2.00 0.00 1.00 1.00 4 2 -1.0171 2 0 2 1 1 0 0 0 0 0 2.00 x 166 2.00 x 120 2.00 x 182 2.00 x 128 2.00 x 193 2.00 x 200 # S 1.0 Eatom= -0.374556601106 84 0.00 1.00 0.00 1.00 2.00 4 2 -1.0171 2 1 2 1 0 0 0 0 0 0 2.00 x 167 2.00 x 121 2.00 x 200 2.00 x 183 2.00 x 129 2.00 x 194 # S 1.0 Eatom= -0.373209911106 85 0.00 2.00 1.00 0.00 1.00 4 2 -1.0171 2 0 1 2 1 0 0 0 0 0 2.00 x 168 2.00 x 122 2.00 x 195 2.00 x 182 2.00 x 128 2.00 x 201 # S 1.0 Eatom= -0.372737886106 86 0.00 1.00 1.00 0.00 2.00 4 2 -1.0171 2 1 1 2 0 0 0 0 0 0 2.00 x 169 2.00 x 123 2.00 x 201 2.00 x 196 2.00 x 183 2.00 x 129 # S 1.0 Eatom= -0.371391196106 87 0.00 2.00 0.00 2.00 0.00 4 1 -0.6017 1 0 1 0 1 0 0 0 0 0 2.00 x 184 2.00 x 170 2.00 x 193 # S 0.0 Eatom= -0.109093138453 88 0.00 0.00 0.00 2.00 2.00 4 1 -0.6017 1 1 1 0 0 0 0 0 0 0 2.00 x 185 2.00 x 194 2.00 x 172 # S 0.0 Eatom= -0.106399758453 89 0.00 2.00 2.00 0.00 0.00 4 1 -0.6017 1 0 0 1 1 0 0 0 0 0 2.00 x 186 2.00 x 171 2.00 x 195 # S 0.0 Eatom= -0.105455708453 90 0.00 0.00 2.00 0.00 2.00 4 1 -0.6017 1 1 0 1 0 0 0 0 0 0 2.00 x 187 2.00 x 196 2.00 x 173 # S 0.0 Eatom= -0.102762328453 91 2.00 0.00 1.00 1.00 0.00 4 2 -0.0752 0 1 1 1 1 0 0 0 0 0 4.00 x 156 2.00 x 199 2.00 x 198 4.00 x 157 # S 0.5 Eatom= 0.0243386688874 92 0.00 2.00 0.00 1.00 1.00 4 2 -0.4769 2 0 1 1 1 0 0 0 0 0 2.00 x 160 2.00 x 178 4.00 x 182 2.00 x 193 2.00 x 200 # S 0.5 Eatom= 0.165614381028 93 0.00 1.00 0.00 1.00 2.00 4 2 -0.4769 2 1 1 1 0 0 0 0 0 0 2.00 x 162 2.00 x 179 2.00 x 200 4.00 x 183 2.00 x 194 # S 0.5 Eatom= 0.166961071028 94 0.00 2.00 1.00 0.00 1.00 4 2 -0.4769 2 0 1 1 1 0 0 0 0 0 2.00 x 163 2.00 x 180 2.00 x 195 4.00 x 182 2.00 x 201 # S 0.5 Eatom= 0.167433096028 95 0.00 1.00 1.00 0.00 2.00 4 2 -0.4769 2 1 1 1 0 0 0 0 0 0 2.00 x 181 2.00 x 165 2.00 x 201 2.00 x 196 4.00 x 183 # S 0.5 Eatom= 0.168779786028 96 2.00 0.00 0.00 2.00 0.00 4 1 1.0051 0 1 1 0 1 0 0 0 0 0 2.00 x 188 2.00 x 198 2.00 x 189 # S 0.0 Eatom= 1.10286191815 97 2.00 0.00 2.00 0.00 0.00 4 1 1.0051 0 1 0 1 1 0 0 0 0 0 2.00 x 190 2.00 x 199 2.00 x 191 # S 0.0 Eatom= 1.10649934815 98 0.00 2.00 0.00 0.00 2.00 4 1 1.8085 1 0 1 1 0 0 0 0 0 0 2.00 x 197 2.00 x 201 2.00 x 200 # S 0.0 Eatom= 2.60100582904 99 1.00 1.00 1.00 1.00 1.00 5 2 -7.0000 1 1 1 1 1 1 1 1 1 1 2.00 x 202 2.00 x 205 2.00 x 204 2.00 x 203 2.00 x 206 2.00 x 4 2.00 x 1 2.00 x 2 2.00 x 3 2.00 x 0 # S 2.5 Eatom= -6.50421875899 100 1.00 1.00 1.00 1.00 1.00 5 2 -5.0000 1 1 1 1 1 1 1 1 1 1 2.00 x 202 2.00 x 212 2.00 x 218 2.00 x 217 2.00 x 213 2.00 x 4 2.00 x 6 2.00 x 16 2.00 x 17 2.00 x 5 # S 1.5 Eatom= -4.50421865348 101 1.00 1.00 1.00 1.00 1.00 5 4 -5.0000 1 2 1 1 2 1 2 1 1 2 4.00 x 207 2.00 x 221 2.00 x 205 4.00 x 210 4.00 x 208 2.00 x 206 2.00 x 222 4.00 x 9 2.00 x 15 2.00 x 1 4.00 x 10 4.00 x 12 2.00 x 14 2.00 x 0 # S 1.5 Eatom= -4.50421861909 102 1.00 1.00 1.00 1.00 1.00 5 4 -5.0000 1 1 2 2 1 1 1 2 2 1 4.00 x 214 4.00 x 215 2.00 x 211 2.00 x 204 2.00 x 209 2.00 x 203 4.00 x 216 4.00 x 18 4.00 x 8 2.00 x 2 2.00 x 11 2.00 x 13 2.00 x 3 4.00 x 7 # S 1.5 Eatom= -4.50421861308 103 1.00 2.00 1.00 1.00 0.00 5 2 -4.4017 1 0 1 1 2 1 2 1 1 0 2.00 x 224 2.00 x 230 2.00 x 229 2.00 x 221 2.00 x 205 2.00 x 31 2.00 x 14 2.00 x 0 2.00 x 33 2.00 x 34 # S 1.5 Eatom= -3.90727466432 104 1.00 0.00 1.00 1.00 2.00 5 2 -4.4017 1 2 1 1 0 1 0 1 1 2 2.00 x 225 2.00 x 222 2.00 x 206 2.00 x 232 2.00 x 231 2.00 x 32 2.00 x 35 2.00 x 36 2.00 x 15 2.00 x 1 # S 1.5 Eatom= -3.90458128432 105 2.00 1.00 0.00 1.00 1.00 5 2 -4.2410 0 1 2 1 1 2 1 0 1 1 2.00 x 233 2.00 x 214 2.00 x 202 2.00 x 259 2.00 x 234 2.00 x 16 2.00 x 2 2.00 x 39 2.00 x 23 2.00 x 38 # S 1.5 Eatom= -3.79592975804 106 2.00 1.00 1.00 0.00 1.00 5 2 -4.2410 0 1 1 2 1 2 1 1 0 1 2.00 x 235 2.00 x 260 2.00 x 214 2.00 x 202 2.00 x 236 2.00 x 17 2.00 x 3 2.00 x 41 2.00 x 23 2.00 x 40 # S 1.5 Eatom= -3.79411104304 107 1.00 1.00 1.00 1.00 1.00 5 4 -4.2410 1 2 1 1 2 1 2 1 1 2 4.00 x 207 2.00 x 227 2.00 x 212 4.00 x 220 4.00 x 219 2.00 x 213 2.00 x 228 4.00 x 9 2.00 x 6 2.00 x 20 4.00 x 21 4.00 x 22 2.00 x 5 2.00 x 19 # S 1.0 Eatom= -3.74524422007 108 0.00 1.00 1.00 2.00 1.00 5 2 -4.2410 2 1 1 0 1 0 1 1 2 1 2.00 x 217 2.00 x 203 2.00 x 251 2.00 x 226 2.00 x 252 2.00 x 25 2.00 x 67 2.00 x 18 2.00 x 4 2.00 x 24 # S 1.5 Eatom= -3.69637742549 109 0.00 1.00 2.00 1.00 1.00 5 2 -4.2410 2 1 0 1 1 0 1 2 1 1 2.00 x 218 2.00 x 204 2.00 x 253 2.00 x 226 2.00 x 254 2.00 x 27 2.00 x 18 2.00 x 4 2.00 x 68 2.00 x 26 # S 1.5 Eatom= -3.69455871049 110 1.00 1.00 1.00 1.00 1.00 5 8 -4.0803 1 2 2 2 2 1 2 2 2 2 8.00 x 223 4.00 x 238 4.00 x 215 4.00 x 210 4.00 x 220 4.00 x 208 4.00 x 219 4.00 x 239 4.00 x 216 8.00 x 30 4.00 x 29 4.00 x 8 4.00 x 21 4.00 x 10 4.00 x 22 4.00 x 12 4.00 x 7 4.00 x 28 # S 1.0 Eatom= -3.58456043745 111 1.00 1.00 1.00 1.00 1.00 5 2 -4.0803 1 1 1 1 1 1 1 1 1 1 2.00 x 237 2.00 x 227 2.00 x 211 2.00 x 209 2.00 x 228 2.00 x 42 2.00 x 20 2.00 x 11 2.00 x 13 2.00 x 19 # S 1.0 Eatom= -3.58456043144 112 1.00 1.00 1.00 2.00 0.00 5 2 -3.9197 1 1 1 0 2 1 1 1 2 0 2.00 x 269 2.00 x 229 2.00 x 243 2.00 x 208 2.00 x 203 2.00 x 24 2.00 x 69 2.00 x 45 2.00 x 7 2.00 x 0 # S 1.5 Eatom= -3.57379785184 113 1.00 0.00 1.00 2.00 1.00 5 2 -3.9197 1 2 1 0 1 1 0 1 2 1 2.00 x 270 2.00 x 208 2.00 x 203 2.00 x 244 2.00 x 231 2.00 x 25 2.00 x 46 2.00 x 8 2.00 x 1 2.00 x 69 # S 1.5 Eatom= -3.57245116184 114 1.00 1.00 2.00 1.00 0.00 5 2 -3.9197 1 1 0 1 2 1 1 2 1 0 2.00 x 271 2.00 x 230 2.00 x 243 2.00 x 210 2.00 x 204 2.00 x 26 2.00 x 70 2.00 x 7 2.00 x 0 2.00 x 47 # S 1.5 Eatom= -3.57197913684 115 1.00 0.00 2.00 1.00 1.00 5 2 -3.9197 1 2 0 1 1 1 0 2 1 1 2.00 x 272 2.00 x 210 2.00 x 204 2.00 x 244 2.00 x 232 2.00 x 27 2.00 x 8 2.00 x 1 2.00 x 48 2.00 x 70 # S 1.5 Eatom= -3.57063244684 116 2.00 1.00 1.00 1.00 0.00 5 2 -3.7590 0 1 1 1 2 2 1 1 1 0 2.00 x 224 2.00 x 271 2.00 x 269 2.00 x 207 2.00 x 202 2.00 x 5 2.00 x 0 2.00 x 77 2.00 x 38 2.00 x 40 # S 1.5 Eatom= -3.46198093859 117 2.00 0.00 1.00 1.00 1.00 5 2 -3.7590 0 2 1 1 1 2 0 1 1 1 2.00 x 207 2.00 x 202 2.00 x 272 2.00 x 270 2.00 x 225 2.00 x 6 2.00 x 1 2.00 x 39 2.00 x 41 2.00 x 77 # S 1.5 Eatom= -3.46063424859 118 1.00 1.00 0.00 2.00 1.00 5 2 -3.9197 1 1 2 0 1 1 1 0 2 1 2.00 x 259 2.00 x 261 2.00 x 209 2.00 x 203 2.00 x 262 2.00 x 67 2.00 x 46 2.00 x 2 2.00 x 11 2.00 x 45 # S 1.5 Eatom= -3.42569536381 119 1.00 1.00 2.00 0.00 1.00 5 2 -3.9197 1 1 0 2 1 1 1 2 0 1 2.00 x 260 2.00 x 263 2.00 x 211 2.00 x 204 2.00 x 264 2.00 x 68 2.00 x 48 2.00 x 13 2.00 x 3 2.00 x 47 # S 1.5 Eatom= -3.42205793381 120 1.00 2.00 0.00 1.00 1.00 5 2 -3.9197 1 0 2 1 1 1 2 0 1 1 2.00 x 233 2.00 x 205 2.00 x 215 2.00 x 261 2.00 x 291 2.00 x 83 2.00 x 2 2.00 x 10 2.00 x 59 2.00 x 33 # S 1.5 Eatom= -3.2771208568 121 1.00 1.00 0.00 1.00 2.00 5 2 -3.9197 1 1 2 1 0 1 1 0 1 2 2.00 x 234 2.00 x 291 2.00 x 206 2.00 x 216 2.00 x 262 2.00 x 84 2.00 x 35 2.00 x 60 2.00 x 2 2.00 x 10 # S 1.5 Eatom= -3.2757741668 122 1.00 2.00 1.00 0.00 1.00 5 2 -3.9197 1 0 1 2 1 1 2 1 0 1 2.00 x 235 2.00 x 263 2.00 x 205 2.00 x 215 2.00 x 292 2.00 x 85 2.00 x 3 2.00 x 12 2.00 x 59 2.00 x 34 # S 1.5 Eatom= -3.2753021418 123 1.00 1.00 1.00 0.00 2.00 5 2 -3.9197 1 1 1 2 0 1 1 1 0 2 2.00 x 236 2.00 x 292 2.00 x 264 2.00 x 206 2.00 x 216 2.00 x 86 2.00 x 36 2.00 x 60 2.00 x 3 2.00 x 12 # S 1.5 Eatom= -3.2739554518 124 1.00 1.00 1.00 1.00 1.00 5 4 -3.7590 1 1 2 2 1 1 1 2 2 1 4.00 x 214 4.00 x 238 2.00 x 218 2.00 x 242 2.00 x 217 2.00 x 241 4.00 x 239 4.00 x 18 4.00 x 29 2.00 x 16 2.00 x 43 2.00 x 17 2.00 x 44 4.00 x 28 # S 1.0 Eatom= -3.26319290658 125 1.00 2.00 1.00 1.00 0.00 5 2 -3.6427 1 0 1 1 2 1 2 1 1 0 2.00 x 224 2.00 x 246 2.00 x 245 2.00 x 227 2.00 x 212 2.00 x 31 2.00 x 5 2.00 x 19 2.00 x 53 2.00 x 54 # S 1.0 Eatom= -3.14830026531 126 1.00 0.00 1.00 1.00 2.00 5 2 -3.6427 1 2 1 1 0 1 0 1 1 2 2.00 x 225 2.00 x 213 2.00 x 228 2.00 x 248 2.00 x 247 2.00 x 32 2.00 x 55 2.00 x 56 2.00 x 6 2.00 x 20 # S 1.0 Eatom= -3.14560688531 127 1.00 1.00 1.00 1.00 1.00 5 2 -3.5983 1 1 1 1 1 1 1 1 1 1 2.00 x 237 2.00 x 221 2.00 x 242 2.00 x 241 2.00 x 222 2.00 x 42 2.00 x 15 2.00 x 43 2.00 x 44 2.00 x 14 # S 1.0 Eatom= -3.10250912396 128 0.00 2.00 1.00 1.00 1.00 5 2 -3.7590 2 0 1 1 1 0 2 1 1 1 2.00 x 205 2.00 x 212 2.00 x 253 2.00 x 251 2.00 x 294 2.00 x 9 2.00 x 4 2.00 x 83 2.00 x 85 2.00 x 31 # S 1.5 Eatom= -3.06575161099 129 0.00 1.00 1.00 1.00 2.00 5 2 -3.7590 2 1 1 1 0 0 1 1 1 2 2.00 x 213 2.00 x 206 2.00 x 294 2.00 x 254 2.00 x 252 2.00 x 32 2.00 x 84 2.00 x 86 2.00 x 9 2.00 x 4 # S 1.5 Eatom= -3.06440492099 130 1.00 2.00 1.00 1.00 0.00 5 4 -3.4821 1 0 2 2 2 1 2 2 2 0 4.00 x 249 2.00 x 246 2.00 x 230 2.00 x 229 2.00 x 245 4.00 x 238 4.00 x 215 4.00 x 57 4.00 x 7 4.00 x 28 2.00 x 53 2.00 x 33 2.00 x 54 2.00 x 34 # S 1.0 Eatom= -2.98761648268 131 1.00 0.00 1.00 1.00 2.00 5 4 -3.4821 1 2 2 2 0 1 0 2 2 2 4.00 x 250 4.00 x 239 4.00 x 216 2.00 x 232 2.00 x 248 2.00 x 231 2.00 x 247 4.00 x 58 2.00 x 55 2.00 x 35 2.00 x 56 2.00 x 36 4.00 x 29 4.00 x 8 # S 1.0 Eatom= -2.98492310268 132 2.00 1.00 0.00 1.00 1.00 5 4 -3.4017 0 2 2 1 2 2 2 0 1 2 2.00 x 255 2.00 x 233 4.00 x 223 4.00 x 207 4.00 x 267 2.00 x 256 2.00 x 234 4.00 x 21 4.00 x 10 2.00 x 62 2.00 x 39 4.00 x 37 2.00 x 61 2.00 x 38 # S 1.0 Eatom= -2.95661345353 133 2.00 1.00 1.00 0.00 1.00 5 4 -3.4017 0 2 1 2 2 2 2 1 0 2 2.00 x 257 2.00 x 235 4.00 x 268 4.00 x 223 4.00 x 207 2.00 x 258 2.00 x 236 4.00 x 22 4.00 x 12 2.00 x 64 2.00 x 41 4.00 x 37 2.00 x 63 2.00 x 40 # S 1.0 Eatom= -2.95479473853 134 0.00 1.00 1.00 2.00 1.00 5 4 -3.4017 2 2 1 0 2 0 2 1 2 2 4.00 x 208 4.00 x 219 2.00 x 251 2.00 x 275 4.00 x 240 2.00 x 276 2.00 x 252 2.00 x 25 2.00 x 50 4.00 x 75 4.00 x 30 4.00 x 9 2.00 x 24 2.00 x 49 # S 1.0 Eatom= -2.85706112097 135 0.00 1.00 2.00 1.00 1.00 5 4 -3.4017 2 2 0 1 2 0 2 2 1 2 4.00 x 210 4.00 x 220 2.00 x 277 2.00 x 253 4.00 x 240 2.00 x 254 2.00 x 278 2.00 x 27 2.00 x 52 4.00 x 30 4.00 x 9 4.00 x 76 2.00 x 26 2.00 x 51 # S 1.0 Eatom= -2.85524240597 136 2.00 1.00 0.00 1.00 1.00 5 2 -3.1607 0 1 2 1 1 2 1 0 1 1 2.00 x 255 2.00 x 237 2.00 x 214 2.00 x 259 2.00 x 256 2.00 x 43 2.00 x 11 2.00 x 62 2.00 x 23 2.00 x 61 # S 1.0 Eatom= -2.71558779378 137 2.00 1.00 1.00 0.00 1.00 5 2 -3.1607 0 1 1 2 1 2 1 1 0 1 2.00 x 257 2.00 x 260 2.00 x 237 2.00 x 214 2.00 x 258 2.00 x 13 2.00 x 44 2.00 x 64 2.00 x 23 2.00 x 63 # S 1.0 Eatom= -2.71376907878 138 1.00 1.00 1.00 2.00 0.00 5 2 -3.0000 1 1 1 0 2 1 1 1 2 0 2.00 x 283 2.00 x 245 2.00 x 243 2.00 x 209 2.00 x 219 2.00 x 49 2.00 x 80 2.00 x 45 2.00 x 7 2.00 x 19 # S 1.0 Eatom= -2.6541396702 139 1.00 0.00 1.00 2.00 1.00 5 2 -3.0000 1 2 1 0 1 1 0 1 2 1 2.00 x 284 2.00 x 209 2.00 x 219 2.00 x 244 2.00 x 247 2.00 x 50 2.00 x 46 2.00 x 8 2.00 x 20 2.00 x 80 # S 1.0 Eatom= -2.6527929802 140 1.00 1.00 2.00 1.00 0.00 5 2 -3.0000 1 1 0 1 2 1 1 2 1 0 2.00 x 285 2.00 x 246 2.00 x 243 2.00 x 211 2.00 x 220 2.00 x 51 2.00 x 81 2.00 x 7 2.00 x 19 2.00 x 47 # S 1.0 Eatom= -2.6523209552 141 1.00 0.00 2.00 1.00 1.00 5 2 -3.0000 1 2 0 1 1 1 0 2 1 1 2.00 x 286 2.00 x 211 2.00 x 220 2.00 x 244 2.00 x 248 2.00 x 52 2.00 x 8 2.00 x 20 2.00 x 48 2.00 x 81 # S 1.0 Eatom= -2.6509742652 142 0.00 1.00 1.00 2.00 1.00 5 2 -3.1607 2 1 1 0 1 0 1 1 2 1 2.00 x 209 2.00 x 241 2.00 x 275 2.00 x 226 2.00 x 276 2.00 x 50 2.00 x 67 2.00 x 18 2.00 x 42 2.00 x 49 # S 1.0 Eatom= -2.61603546122 143 0.00 1.00 2.00 1.00 1.00 5 2 -3.1607 2 1 0 1 1 0 1 2 1 1 2.00 x 242 2.00 x 211 2.00 x 277 2.00 x 226 2.00 x 278 2.00 x 52 2.00 x 18 2.00 x 42 2.00 x 68 2.00 x 51 # S 1.0 Eatom= -2.61421674622 144 1.00 1.00 1.00 2.00 0.00 5 2 -2.9197 1 1 1 0 2 1 1 1 2 0 2.00 x 269 2.00 x 245 2.00 x 273 2.00 x 217 2.00 x 219 2.00 x 24 2.00 x 80 2.00 x 71 2.00 x 5 2.00 x 28 # S 1.0 Eatom= -2.57379779908 145 1.00 0.00 1.00 2.00 1.00 5 2 -2.9197 1 2 1 0 1 1 0 1 2 1 2.00 x 270 2.00 x 217 2.00 x 219 2.00 x 274 2.00 x 247 2.00 x 25 2.00 x 72 2.00 x 29 2.00 x 6 2.00 x 80 # S 1.0 Eatom= -2.57245110908 146 1.00 1.00 2.00 1.00 0.00 5 2 -2.9197 1 1 0 1 2 1 1 2 1 0 2.00 x 271 2.00 x 246 2.00 x 273 2.00 x 218 2.00 x 220 2.00 x 26 2.00 x 81 2.00 x 5 2.00 x 28 2.00 x 73 # S 1.0 Eatom= -2.57197908408 147 1.00 0.00 2.00 1.00 1.00 5 2 -2.9197 1 2 0 1 1 1 0 2 1 1 2.00 x 272 2.00 x 218 2.00 x 220 2.00 x 274 2.00 x 248 2.00 x 27 2.00 x 29 2.00 x 6 2.00 x 74 2.00 x 81 # S 1.0 Eatom= -2.57063239408 148 1.00 1.00 0.00 2.00 1.00 5 4 -3.0000 1 2 2 0 2 1 2 0 2 2 4.00 x 267 2.00 x 261 2.00 x 279 4.00 x 208 4.00 x 219 2.00 x 262 2.00 x 280 4.00 x 75 2.00 x 46 2.00 x 72 4.00 x 21 4.00 x 10 2.00 x 45 2.00 x 71 # S 1.0 Eatom= -2.50603718818 149 1.00 1.00 2.00 0.00 1.00 5 4 -3.0000 1 2 0 2 2 1 2 2 0 2 4.00 x 268 2.00 x 263 2.00 x 281 4.00 x 210 4.00 x 220 2.00 x 264 2.00 x 282 4.00 x 76 2.00 x 48 2.00 x 74 4.00 x 22 4.00 x 12 2.00 x 47 2.00 x 73 # S 1.0 Eatom= -2.50239975818 150 1.00 1.00 1.00 2.00 0.00 5 2 -2.7590 1 1 1 0 2 1 1 1 2 0 2.00 x 283 2.00 x 229 2.00 x 273 2.00 x 208 2.00 x 241 2.00 x 49 2.00 x 69 2.00 x 71 2.00 x 14 2.00 x 28 # S 1.0 Eatom= -2.41311401646 151 1.00 0.00 1.00 2.00 1.00 5 2 -2.7590 1 2 1 0 1 1 0 1 2 1 2.00 x 284 2.00 x 208 2.00 x 241 2.00 x 274 2.00 x 231 2.00 x 50 2.00 x 72 2.00 x 29 2.00 x 15 2.00 x 69 # S 1.0 Eatom= -2.41176732646 152 1.00 1.00 2.00 1.00 0.00 5 2 -2.7590 1 1 0 1 2 1 1 2 1 0 2.00 x 285 2.00 x 230 2.00 x 273 2.00 x 210 2.00 x 242 2.00 x 51 2.00 x 70 2.00 x 14 2.00 x 28 2.00 x 73 # S 1.0 Eatom= -2.41129530146 153 1.00 0.00 2.00 1.00 1.00 5 2 -2.7590 1 2 0 1 1 1 0 2 1 1 2.00 x 286 2.00 x 210 2.00 x 242 2.00 x 274 2.00 x 232 2.00 x 52 2.00 x 29 2.00 x 15 2.00 x 74 2.00 x 70 # S 1.0 Eatom= -2.40994861146 154 0.00 1.00 2.00 2.00 0.00 5 2 -2.8034 2 1 0 0 2 0 1 2 2 0 2.00 x 273 2.00 x 243 2.00 x 265 2.00 x 240 2.00 x 226 2.00 x 82 2.00 x 24 2.00 x 49 2.00 x 26 2.00 x 51 # S 0.5 Eatom= -2.4068729462 155 0.00 0.00 2.00 2.00 1.00 5 2 -2.8034 2 2 0 0 1 0 0 2 2 1 2.00 x 274 2.00 x 244 2.00 x 240 2.00 x 226 2.00 x 266 2.00 x 25 2.00 x 50 2.00 x 27 2.00 x 52 2.00 x 82 # S 0.5 Eatom= -2.4055262562 156 2.00 1.00 1.00 1.00 0.00 5 6 -2.6786 0 2 2 2 4 4 2 2 2 0 2.00 x 224 4.00 x 249 4.00 x 285 2.00 x 271 2.00 x 269 4.00 x 283 2.00 x 237 4.00 x 214 2.00 x 207 4.00 x 223 2.00 x 14 4.00 x 7 2.00 x 19 4.00 x 28 2.00 x 77 4.00 x 91 4.00 x 61 2.00 x 38 4.00 x 63 2.00 x 40 # S 1.0 Eatom= -2.38163897432 157 2.00 0.00 1.00 1.00 1.00 5 6 -2.6786 0 4 2 2 2 4 0 2 2 2 2.00 x 237 4.00 x 214 2.00 x 207 4.00 x 223 4.00 x 286 2.00 x 272 2.00 x 270 4.00 x 284 2.00 x 225 4.00 x 250 4.00 x 29 2.00 x 15 4.00 x 8 2.00 x 20 4.00 x 62 2.00 x 39 4.00 x 64 2.00 x 41 2.00 x 77 4.00 x 91 # S 1.0 Eatom= -2.38029228432 158 2.00 2.00 0.00 1.00 0.00 5 2 -2.8034 0 0 2 1 2 2 2 0 1 0 2.00 x 224 2.00 x 249 2.00 x 287 2.00 x 255 2.00 x 233 2.00 x 53 2.00 x 33 2.00 x 61 2.00 x 38 2.00 x 65 # S 0.5 Eatom= -2.35966949876 159 2.00 2.00 1.00 0.00 0.00 5 2 -2.8034 0 0 1 2 2 2 2 1 0 0 2.00 x 289 2.00 x 224 2.00 x 249 2.00 x 257 2.00 x 235 2.00 x 54 2.00 x 34 2.00 x 63 2.00 x 40 2.00 x 65 # S 0.5 Eatom= -2.35785078376 160 1.00 2.00 0.00 1.00 1.00 5 2 -3.0000 1 0 2 1 1 1 2 0 1 1 2.00 x 255 2.00 x 215 2.00 x 227 2.00 x 261 2.00 x 295 2.00 x 92 2.00 x 21 2.00 x 11 2.00 x 59 2.00 x 53 # S 1.0 Eatom= -2.35746267516 161 2.00 0.00 0.00 1.00 2.00 5 2 -2.8034 0 2 2 1 0 2 0 0 1 2 2.00 x 256 2.00 x 234 2.00 x 225 2.00 x 250 2.00 x 288 2.00 x 55 2.00 x 35 2.00 x 66 2.00 x 62 2.00 x 39 # S 0.5 Eatom= -2.35697611876 162 1.00 1.00 0.00 1.00 2.00 5 2 -3.0000 1 1 2 1 0 1 1 0 1 2 2.00 x 256 2.00 x 295 2.00 x 216 2.00 x 228 2.00 x 262 2.00 x 93 2.00 x 55 2.00 x 60 2.00 x 21 2.00 x 11 # S 1.0 Eatom= -2.35611598516 163 1.00 2.00 1.00 0.00 1.00 5 2 -3.0000 1 0 1 2 1 1 2 1 0 1 2.00 x 257 2.00 x 263 2.00 x 215 2.00 x 227 2.00 x 296 2.00 x 94 2.00 x 13 2.00 x 22 2.00 x 59 2.00 x 54 # S 1.0 Eatom= -2.35564396016 164 2.00 0.00 1.00 0.00 2.00 5 2 -2.8034 0 2 1 2 0 2 0 1 0 2 2.00 x 258 2.00 x 236 2.00 x 290 2.00 x 225 2.00 x 250 2.00 x 56 2.00 x 36 2.00 x 66 2.00 x 64 2.00 x 41 # S 0.5 Eatom= -2.35515740376 165 1.00 1.00 1.00 0.00 2.00 5 2 -3.0000 1 1 1 2 0 1 1 1 0 2 2.00 x 258 2.00 x 296 2.00 x 264 2.00 x 216 2.00 x 228 2.00 x 95 2.00 x 56 2.00 x 60 2.00 x 13 2.00 x 22 # S 1.0 Eatom= -2.35429727016 166 1.00 2.00 0.00 1.00 1.00 5 2 -2.9197 1 0 2 1 1 1 2 0 1 1 2.00 x 233 2.00 x 238 2.00 x 212 2.00 x 279 2.00 x 295 2.00 x 83 2.00 x 21 2.00 x 16 2.00 x 78 2.00 x 53 # S 1.0 Eatom= -2.27712080404 167 1.00 1.00 0.00 1.00 2.00 5 2 -2.9197 1 1 2 1 0 1 1 0 1 2 2.00 x 234 2.00 x 295 2.00 x 213 2.00 x 239 2.00 x 280 2.00 x 84 2.00 x 55 2.00 x 79 2.00 x 21 2.00 x 16 # S 1.0 Eatom= -2.27577411404 168 1.00 2.00 1.00 0.00 1.00 5 2 -2.9197 1 0 1 2 1 1 2 1 0 1 2.00 x 235 2.00 x 281 2.00 x 238 2.00 x 212 2.00 x 296 2.00 x 85 2.00 x 22 2.00 x 17 2.00 x 78 2.00 x 54 # S 1.0 Eatom= -2.27530208904 169 1.00 1.00 1.00 0.00 2.00 5 2 -2.9197 1 1 1 2 0 1 1 1 0 2 2.00 x 236 2.00 x 296 2.00 x 282 2.00 x 213 2.00 x 239 2.00 x 86 2.00 x 56 2.00 x 79 2.00 x 22 2.00 x 17 # S 1.0 Eatom= -2.27395539904 170 0.00 2.00 1.00 2.00 0.00 5 2 -2.8034 2 0 1 0 2 0 2 1 2 0 2.00 x 245 2.00 x 229 2.00 x 265 2.00 x 275 2.00 x 251 2.00 x 24 2.00 x 49 2.00 x 87 2.00 x 31 2.00 x 57 # S 0.5 Eatom= -2.2601171662 171 0.00 2.00 2.00 1.00 0.00 5 2 -2.8034 2 0 0 1 2 0 2 2 1 0 2.00 x 230 2.00 x 246 2.00 x 265 2.00 x 277 2.00 x 253 2.00 x 26 2.00 x 51 2.00 x 31 2.00 x 57 2.00 x 89 # S 0.5 Eatom= -2.2582984512 172 0.00 0.00 1.00 2.00 2.00 5 2 -2.8034 2 2 1 0 0 0 0 1 2 2 2.00 x 231 2.00 x 247 2.00 x 252 2.00 x 276 2.00 x 266 2.00 x 88 2.00 x 32 2.00 x 58 2.00 x 25 2.00 x 50 # S 0.5 Eatom= -2.2574237862 173 0.00 0.00 2.00 1.00 2.00 5 2 -2.8034 2 2 0 1 0 0 0 2 1 2 2.00 x 248 2.00 x 232 2.00 x 278 2.00 x 254 2.00 x 266 2.00 x 32 2.00 x 58 2.00 x 90 2.00 x 27 2.00 x 52 # S 0.5 Eatom= -2.2556050712 174 2.00 2.00 0.00 0.00 1.00 5 2 -2.8034 0 0 2 2 1 2 2 0 0 1 2.00 x 257 2.00 x 235 2.00 x 255 2.00 x 233 2.00 x 293 2.00 x 78 2.00 x 59 2.00 x 37 2.00 x 23 2.00 x 65 # S 0.5 Eatom= -2.20974828372 175 2.00 1.00 0.00 0.00 2.00 5 2 -2.8034 0 1 2 2 0 2 1 0 0 2 2.00 x 293 2.00 x 258 2.00 x 236 2.00 x 256 2.00 x 234 2.00 x 79 2.00 x 60 2.00 x 66 2.00 x 37 2.00 x 23 # S 0.5 Eatom= -2.20840159372 176 1.00 1.00 0.00 2.00 1.00 5 2 -2.6786 1 1 2 0 1 1 1 0 2 1 2.00 x 259 2.00 x 279 2.00 x 217 2.00 x 241 2.00 x 280 2.00 x 67 2.00 x 72 2.00 x 16 2.00 x 43 2.00 x 71 # S 1.0 Eatom= -2.18466965732 177 1.00 1.00 2.00 0.00 1.00 5 2 -2.6786 1 1 0 2 1 1 1 2 0 1 2.00 x 260 2.00 x 281 2.00 x 218 2.00 x 242 2.00 x 282 2.00 x 68 2.00 x 74 2.00 x 17 2.00 x 44 2.00 x 73 # S 1.0 Eatom= -2.18103222732 178 1.00 2.00 0.00 1.00 1.00 5 2 -2.7590 1 0 2 1 1 1 2 0 1 1 2.00 x 255 2.00 x 221 2.00 x 238 2.00 x 279 2.00 x 291 2.00 x 92 2.00 x 10 2.00 x 43 2.00 x 78 2.00 x 33 # S 1.0 Eatom= -2.11643702141 179 1.00 1.00 0.00 1.00 2.00 5 2 -2.7590 1 1 2 1 0 1 1 0 1 2 2.00 x 256 2.00 x 291 2.00 x 222 2.00 x 239 2.00 x 280 2.00 x 93 2.00 x 35 2.00 x 79 2.00 x 10 2.00 x 43 # S 1.0 Eatom= -2.11509033141 180 1.00 2.00 1.00 0.00 1.00 5 2 -2.7590 1 0 1 2 1 1 2 1 0 1 2.00 x 257 2.00 x 281 2.00 x 221 2.00 x 238 2.00 x 292 2.00 x 94 2.00 x 44 2.00 x 12 2.00 x 78 2.00 x 34 # S 1.0 Eatom= -2.11461830641 181 1.00 1.00 1.00 0.00 2.00 5 2 -2.7590 1 1 1 2 0 1 1 1 0 2 2.00 x 258 2.00 x 292 2.00 x 282 2.00 x 222 2.00 x 239 2.00 x 95 2.00 x 36 2.00 x 79 2.00 x 44 2.00 x 12 # S 1.0 Eatom= -2.11327161641 182 0.00 2.00 1.00 1.00 1.00 5 6 -2.6786 4 0 2 2 2 0 4 2 2 2 2.00 x 221 4.00 x 238 4.00 x 215 2.00 x 227 4.00 x 277 2.00 x 253 2.00 x 251 4.00 x 275 2.00 x 294 4.00 x 297 4.00 x 30 2.00 x 9 4.00 x 18 2.00 x 42 2.00 x 83 4.00 x 92 2.00 x 85 4.00 x 94 2.00 x 31 4.00 x 57 # S 1.0 Eatom= -1.98540964672 183 0.00 1.00 1.00 1.00 2.00 5 6 -2.6786 4 2 2 2 0 0 2 2 2 4 2.00 x 222 4.00 x 239 4.00 x 216 2.00 x 228 2.00 x 294 4.00 x 297 4.00 x 278 2.00 x 254 2.00 x 252 4.00 x 276 2.00 x 32 4.00 x 58 4.00 x 93 2.00 x 84 2.00 x 86 4.00 x 95 4.00 x 30 2.00 x 9 4.00 x 18 2.00 x 42 # S 1.0 Eatom= -1.98406295672 184 1.00 2.00 0.00 2.00 0.00 5 2 -2.4017 1 0 2 0 2 1 2 0 2 0 2.00 x 287 2.00 x 245 2.00 x 229 2.00 x 261 2.00 x 279 2.00 x 87 2.00 x 45 2.00 x 71 2.00 x 53 2.00 x 33 # S 0.5 Eatom= -1.90909323341 185 1.00 0.00 0.00 2.00 2.00 5 2 -2.4017 1 2 2 0 0 1 0 0 2 2 2.00 x 288 2.00 x 262 2.00 x 280 2.00 x 231 2.00 x 247 2.00 x 88 2.00 x 55 2.00 x 35 2.00 x 46 2.00 x 72 # S 0.5 Eatom= -1.90639985341 186 1.00 2.00 2.00 0.00 0.00 5 2 -2.4017 1 0 0 2 2 1 2 2 0 0 2.00 x 289 2.00 x 230 2.00 x 246 2.00 x 263 2.00 x 281 2.00 x 89 2.00 x 47 2.00 x 73 2.00 x 54 2.00 x 34 # S 0.5 Eatom= -1.90545580341 187 1.00 0.00 2.00 0.00 2.00 5 2 -2.4017 1 2 0 2 0 1 0 2 0 2 2.00 x 290 2.00 x 264 2.00 x 282 2.00 x 248 2.00 x 232 2.00 x 90 2.00 x 56 2.00 x 36 2.00 x 48 2.00 x 74 # S 0.5 Eatom= -1.90276242341 188 2.00 1.00 0.00 2.00 0.00 5 2 -1.5983 0 1 2 0 2 2 1 0 2 0 2.00 x 287 2.00 x 269 2.00 x 283 2.00 x 267 2.00 x 259 2.00 x 45 2.00 x 71 2.00 x 96 2.00 x 61 2.00 x 38 # S 0.5 Eatom= -1.30311572505 189 2.00 0.00 0.00 2.00 1.00 5 2 -1.5983 0 2 2 0 1 2 0 0 2 1 2.00 x 267 2.00 x 259 2.00 x 270 2.00 x 284 2.00 x 288 2.00 x 46 2.00 x 72 2.00 x 62 2.00 x 39 2.00 x 96 # S 0.5 Eatom= -1.30176903505 190 2.00 1.00 2.00 0.00 0.00 5 2 -1.5983 0 1 0 2 2 2 1 2 0 0 2.00 x 289 2.00 x 285 2.00 x 271 2.00 x 260 2.00 x 268 2.00 x 47 2.00 x 73 2.00 x 97 2.00 x 63 2.00 x 40 # S 0.5 Eatom= -1.29947829505 191 2.00 0.00 2.00 0.00 1.00 5 2 -1.5983 0 2 0 2 1 2 0 2 0 1 2.00 x 260 2.00 x 268 2.00 x 286 2.00 x 272 2.00 x 290 2.00 x 48 2.00 x 74 2.00 x 64 2.00 x 41 2.00 x 97 # S 0.5 Eatom= -1.29813160505 192 1.00 0.00 2.00 2.00 0.00 5 2 -1.1966 1 2 0 0 2 1 0 2 2 0 2.00 x 300 2.00 x 273 2.00 x 243 2.00 x 274 2.00 x 244 2.00 x 82 2.00 x 69 2.00 x 80 2.00 x 70 2.00 x 81 # S 0.5 Eatom= -0.997476524707 193 0.00 2.00 0.00 2.00 1.00 5 2 -1.5983 2 0 2 0 1 0 2 0 2 1 2.00 x 261 2.00 x 279 2.00 x 275 2.00 x 251 2.00 x 298 2.00 x 75 2.00 x 67 2.00 x 83 2.00 x 92 2.00 x 87 # S 0.5 Eatom= -0.906886397452 194 0.00 1.00 0.00 2.00 2.00 5 2 -1.5983 2 1 2 0 0 0 1 0 2 2 2.00 x 262 2.00 x 280 2.00 x 298 2.00 x 252 2.00 x 276 2.00 x 88 2.00 x 93 2.00 x 84 2.00 x 75 2.00 x 67 # S 0.5 Eatom= -0.905539707452 195 0.00 2.00 2.00 0.00 1.00 5 2 -1.5983 2 0 0 2 1 0 2 2 0 1 2.00 x 263 2.00 x 281 2.00 x 277 2.00 x 253 2.00 x 299 2.00 x 76 2.00 x 68 2.00 x 85 2.00 x 94 2.00 x 89 # S 0.5 Eatom= -0.903248967452 196 0.00 1.00 2.00 0.00 2.00 5 2 -1.5983 2 1 0 2 0 0 1 2 0 2 2.00 x 264 2.00 x 282 2.00 x 299 2.00 x 278 2.00 x 254 2.00 x 90 2.00 x 86 2.00 x 95 2.00 x 76 2.00 x 68 # S 0.5 Eatom= -0.901902277452 197 1.00 2.00 0.00 0.00 2.00 5 2 -1.1966 1 0 2 2 0 1 2 0 0 2 2.00 x 293 2.00 x 296 2.00 x 292 2.00 x 295 2.00 x 291 2.00 x 98 2.00 x 79 2.00 x 60 2.00 x 78 2.00 x 59 # S 0.5 Eatom= -0.404122534624 198 2.00 0.00 1.00 2.00 0.00 5 2 -0.3932 0 2 1 0 2 2 0 1 2 0 2.00 x 269 2.00 x 283 2.00 x 300 2.00 x 270 2.00 x 284 2.00 x 69 2.00 x 80 2.00 x 96 2.00 x 77 2.00 x 91 # S 0.5 Eatom= -0.244743236346 199 2.00 0.00 2.00 1.00 0.00 5 2 -0.3932 0 2 0 1 2 2 0 2 1 0 2.00 x 285 2.00 x 271 2.00 x 300 2.00 x 286 2.00 x 272 2.00 x 70 2.00 x 81 2.00 x 77 2.00 x 91 2.00 x 97 # S 0.5 Eatom= -0.242924521346 200 0.00 2.00 0.00 1.00 2.00 5 2 -0.3932 2 0 2 1 0 0 2 0 1 2 2.00 x 295 2.00 x 291 2.00 x 294 2.00 x 297 2.00 x 298 2.00 x 93 2.00 x 84 2.00 x 98 2.00 x 83 2.00 x 92 # S 0.5 Eatom= 0.448163086295 201 0.00 2.00 1.00 0.00 2.00 5 2 -0.3932 2 0 1 2 0 0 2 1 0 2 2.00 x 296 2.00 x 292 2.00 x 299 2.00 x 294 2.00 x 297 2.00 x 86 2.00 x 95 2.00 x 98 2.00 x 85 2.00 x 94 # S 0.5 Eatom= 0.449981801295 202 2.00 1.00 1.00 1.00 1.00 6 2 -7.0000 0 1 1 1 1 2 1 1 1 1 2.00 x 301 2.00 x 309 2.00 x 308 2.00 x 302 2.00 x 99 2.00 x 100 2.00 x 117 2.00 x 105 2.00 x 106 2.00 x 116 # S 2.0 Eatom= -6.50421877893 203 1.00 1.00 1.00 2.00 1.00 6 2 -7.0000 1 1 1 0 1 1 1 1 2 1 2.00 x 308 2.00 x 304 2.00 x 303 2.00 x 305 2.00 x 108 2.00 x 113 2.00 x 118 2.00 x 102 2.00 x 99 2.00 x 112 # S 2.0 Eatom= -6.45535193001 204 1.00 1.00 2.00 1.00 1.00 6 2 -7.0000 1 1 0 1 1 1 1 2 1 1 2.00 x 309 2.00 x 306 2.00 x 303 2.00 x 307 2.00 x 109 2.00 x 115 2.00 x 102 2.00 x 99 2.00 x 119 2.00 x 114 # S 2.0 Eatom= -6.45353321501 205 1.00 2.00 1.00 1.00 1.00 6 2 -7.0000 1 0 1 1 1 1 2 1 1 1 2.00 x 301 2.00 x 306 2.00 x 304 2.00 x 313 2.00 x 128 2.00 x 101 2.00 x 99 2.00 x 120 2.00 x 122 2.00 x 103 # S 2.0 Eatom= -6.30677742299 206 1.00 1.00 1.00 1.00 2.00 6 2 -7.0000 1 1 1 1 0 1 1 1 1 2 2.00 x 302 2.00 x 313 2.00 x 307 2.00 x 305 2.00 x 129 2.00 x 104 2.00 x 121 2.00 x 123 2.00 x 101 2.00 x 99 # S 2.0 Eatom= -6.30543073299 207 2.00 1.00 1.00 1.00 1.00 6 4 -5.6205 0 2 1 1 2 2 2 1 1 2 2.00 x 301 2.00 x 311 4.00 x 324 4.00 x 323 2.00 x 302 2.00 x 312 4.00 x 101 4.00 x 107 2.00 x 117 2.00 x 157 4.00 x 132 4.00 x 133 2.00 x 156 2.00 x 116 # S 1.5 Eatom= -5.12473149228 208 1.00 1.00 1.00 2.00 1.00 6 4 -5.5402 1 2 1 0 2 1 2 1 2 2 4.00 x 323 2.00 x 325 2.00 x 304 4.00 x 310 2.00 x 326 2.00 x 305 4.00 x 134 2.00 x 151 2.00 x 113 4.00 x 148 4.00 x 101 4.00 x 110 2.00 x 150 2.00 x 112 # S 1.5 Eatom= -4.99552277225 209 1.00 1.00 1.00 2.00 1.00 6 2 -5.5402 1 1 1 0 1 1 1 1 2 1 2.00 x 329 2.00 x 314 2.00 x 303 2.00 x 315 2.00 x 142 2.00 x 139 2.00 x 118 2.00 x 102 2.00 x 111 2.00 x 138 # S 1.5 Eatom= -4.99552276624 210 1.00 1.00 2.00 1.00 1.00 6 4 -5.5402 1 2 0 1 2 1 2 2 1 2 4.00 x 324 2.00 x 327 2.00 x 306 4.00 x 310 2.00 x 328 2.00 x 307 4.00 x 135 2.00 x 153 2.00 x 115 4.00 x 101 4.00 x 110 4.00 x 149 2.00 x 152 2.00 x 114 # S 1.5 Eatom= -4.99370405725 211 1.00 1.00 2.00 1.00 1.00 6 2 -5.5402 1 1 0 1 1 1 1 2 1 1 2.00 x 330 2.00 x 316 2.00 x 303 2.00 x 317 2.00 x 143 2.00 x 141 2.00 x 102 2.00 x 111 2.00 x 119 2.00 x 140 # S 1.5 Eatom= -4.99370405124 212 1.00 2.00 1.00 1.00 1.00 6 2 -5.6205 1 0 1 1 1 1 2 1 1 1 2.00 x 301 2.00 x 320 2.00 x 318 2.00 x 335 2.00 x 128 2.00 x 107 2.00 x 100 2.00 x 166 2.00 x 168 2.00 x 125 # S 1.5 Eatom= -4.92729017073 213 1.00 1.00 1.00 1.00 2.00 6 2 -5.6205 1 1 1 1 0 1 1 1 1 2 2.00 x 302 2.00 x 335 2.00 x 321 2.00 x 319 2.00 x 129 2.00 x 126 2.00 x 167 2.00 x 169 2.00 x 107 2.00 x 100 # S 1.5 Eatom= -4.92594348073 214 2.00 1.00 1.00 1.00 1.00 6 4 -5.3795 0 1 2 2 1 2 1 2 2 1 4.00 x 311 2.00 x 309 2.00 x 330 2.00 x 329 2.00 x 308 4.00 x 312 4.00 x 102 4.00 x 124 4.00 x 157 2.00 x 136 2.00 x 105 2.00 x 137 2.00 x 106 4.00 x 156 # S 1.5 Eatom= -4.88370583253 215 1.00 2.00 1.00 1.00 1.00 6 4 -5.5402 1 0 2 2 1 1 2 2 2 1 4.00 x 311 2.00 x 306 2.00 x 316 2.00 x 304 2.00 x 314 4.00 x 340 4.00 x 182 4.00 x 102 4.00 x 110 2.00 x 120 2.00 x 160 2.00 x 122 2.00 x 163 4.00 x 130 # S 1.5 Eatom= -4.84694825922 216 1.00 1.00 1.00 1.00 2.00 6 4 -5.5402 1 1 2 2 0 1 1 2 2 2 4.00 x 312 4.00 x 340 2.00 x 317 2.00 x 307 2.00 x 305 2.00 x 315 4.00 x 183 4.00 x 131 2.00 x 121 2.00 x 162 2.00 x 165 2.00 x 123 4.00 x 102 4.00 x 110 # S 1.5 Eatom= -4.84560156922 217 1.00 1.00 1.00 2.00 1.00 6 2 -5.3795 1 1 1 0 1 1 1 1 2 1 2.00 x 308 2.00 x 318 2.00 x 322 2.00 x 319 2.00 x 108 2.00 x 145 2.00 x 176 2.00 x 124 2.00 x 100 2.00 x 144 # S 1.5 Eatom= -4.83483902401 218 1.00 1.00 2.00 1.00 1.00 6 2 -5.3795 1 1 0 1 1 1 1 2 1 1 2.00 x 309 2.00 x 320 2.00 x 322 2.00 x 321 2.00 x 109 2.00 x 147 2.00 x 124 2.00 x 100 2.00 x 177 2.00 x 146 # S 1.5 Eatom= -4.83302030901 219 1.00 1.00 1.00 2.00 1.00 6 4 -5.1607 1 2 1 0 2 1 2 1 2 2 4.00 x 323 2.00 x 318 2.00 x 314 4.00 x 310 2.00 x 319 2.00 x 315 4.00 x 134 2.00 x 145 2.00 x 139 4.00 x 148 4.00 x 110 4.00 x 107 2.00 x 144 2.00 x 138 # S 1.0 Eatom= -4.61603557274 220 1.00 1.00 2.00 1.00 1.00 6 4 -5.1607 1 2 0 1 2 1 2 2 1 2 4.00 x 324 2.00 x 320 2.00 x 316 4.00 x 310 2.00 x 317 2.00 x 321 4.00 x 135 2.00 x 141 2.00 x 147 4.00 x 110 4.00 x 107 4.00 x 149 2.00 x 146 2.00 x 140 # S 1.0 Eatom= -4.61421685774 221 1.00 2.00 1.00 1.00 1.00 6 2 -5.2991 1 0 1 1 1 1 2 1 1 1 2.00 x 311 2.00 x 327 2.00 x 325 2.00 x 313 2.00 x 182 2.00 x 101 2.00 x 127 2.00 x 178 2.00 x 180 2.00 x 103 # S 1.5 Eatom= -4.60592260548 222 1.00 1.00 1.00 1.00 2.00 6 2 -5.2991 1 1 1 1 0 1 1 1 1 2 2.00 x 312 2.00 x 313 2.00 x 328 2.00 x 326 2.00 x 183 2.00 x 104 2.00 x 179 2.00 x 181 2.00 x 101 2.00 x 127 # S 1.5 Eatom= -4.60457591548 223 2.00 1.00 1.00 1.00 1.00 6 4 -5.0803 0 1 1 1 1 1 1 1 1 1 4.00 x 311 4.00 x 324 4.00 x 323 4.00 x 312 8.00 x 110 4.00 x 157 4.00 x 132 4.00 x 133 4.00 x 156 # S 1.0 Eatom= -4.58456051015 224 2.00 2.00 1.00 1.00 0.00 6 2 -5.0222 0 0 1 1 2 2 2 1 1 0 2.00 x 337 2.00 x 336 2.00 x 301 2.00 x 311 2.00 x 125 2.00 x 103 2.00 x 156 2.00 x 116 2.00 x 158 2.00 x 159 # S 1.0 Eatom= -4.52778753751 225 2.00 0.00 1.00 1.00 2.00 6 2 -5.0222 0 2 1 1 0 2 0 1 1 2 2.00 x 302 2.00 x 312 2.00 x 339 2.00 x 338 2.00 x 126 2.00 x 104 2.00 x 161 2.00 x 164 2.00 x 117 2.00 x 157 # S 1.0 Eatom= -4.52509415751 226 0.00 1.00 2.00 2.00 1.00 6 2 -5.1026 2 1 0 0 1 0 1 2 2 1 2.00 x 303 2.00 x 322 2.00 x 333 2.00 x 334 2.00 x 155 2.00 x 142 2.00 x 108 2.00 x 109 2.00 x 143 2.00 x 154 # S 1.0 Eatom= -4.50723040895 227 1.00 2.00 1.00 1.00 1.00 6 2 -5.1607 1 0 1 1 1 1 2 1 1 1 2.00 x 311 2.00 x 316 2.00 x 314 2.00 x 335 2.00 x 182 2.00 x 111 2.00 x 107 2.00 x 160 2.00 x 163 2.00 x 125 # S 1.0 Eatom= -4.46746105971 228 1.00 1.00 1.00 1.00 2.00 6 2 -5.1607 1 1 1 1 0 1 1 1 1 2 2.00 x 312 2.00 x 335 2.00 x 317 2.00 x 315 2.00 x 183 2.00 x 126 2.00 x 162 2.00 x 165 2.00 x 111 2.00 x 107 # S 1.0 Eatom= -4.46611436971 229 1.00 2.00 1.00 2.00 0.00 6 2 -4.9419 1 0 1 0 2 1 2 1 2 0 2.00 x 336 2.00 x 331 2.00 x 325 2.00 x 304 2.00 x 170 2.00 x 150 2.00 x 112 2.00 x 184 2.00 x 103 2.00 x 130 # S 1.0 Eatom= -4.39857881748 230 1.00 2.00 2.00 1.00 0.00 6 2 -4.9419 1 0 0 1 2 1 2 2 1 0 2.00 x 337 2.00 x 331 2.00 x 327 2.00 x 306 2.00 x 171 2.00 x 152 2.00 x 114 2.00 x 103 2.00 x 130 2.00 x 186 # S 1.0 Eatom= -4.39676010248 231 1.00 0.00 1.00 2.00 2.00 6 2 -4.9419 1 2 1 0 0 1 0 1 2 2 2.00 x 338 2.00 x 326 2.00 x 305 2.00 x 332 2.00 x 172 2.00 x 185 2.00 x 104 2.00 x 131 2.00 x 151 2.00 x 113 # S 1.0 Eatom= -4.39588543748 232 1.00 0.00 2.00 1.00 2.00 6 2 -4.9419 1 2 0 1 0 1 0 2 1 2 2.00 x 339 2.00 x 328 2.00 x 307 2.00 x 332 2.00 x 173 2.00 x 104 2.00 x 131 2.00 x 187 2.00 x 153 2.00 x 115 # S 1.0 Eatom= -4.39406672248 233 2.00 2.00 0.00 1.00 1.00 6 2 -5.0222 0 0 2 1 1 2 2 0 1 1 2.00 x 301 2.00 x 311 2.00 x 341 2.00 x 345 2.00 x 166 2.00 x 120 2.00 x 105 2.00 x 132 2.00 x 174 2.00 x 158 # S 1.0 Eatom= -4.37968503747 234 2.00 1.00 0.00 1.00 2.00 6 2 -5.0222 0 1 2 1 0 2 1 0 1 2 2.00 x 345 2.00 x 302 2.00 x 312 2.00 x 342 2.00 x 167 2.00 x 121 2.00 x 161 2.00 x 175 2.00 x 105 2.00 x 132 # S 1.0 Eatom= -4.37833834747 235 2.00 2.00 1.00 0.00 1.00 6 2 -5.0222 0 0 1 2 1 2 2 1 0 1 2.00 x 343 2.00 x 301 2.00 x 311 2.00 x 346 2.00 x 168 2.00 x 122 2.00 x 133 2.00 x 106 2.00 x 174 2.00 x 159 # S 1.0 Eatom= -4.37786632247 236 2.00 1.00 1.00 0.00 2.00 6 2 -5.0222 0 1 1 2 0 2 1 1 0 2 2.00 x 346 2.00 x 344 2.00 x 302 2.00 x 312 2.00 x 169 2.00 x 123 2.00 x 164 2.00 x 175 2.00 x 133 2.00 x 106 # S 1.0 Eatom= -4.37651963247 237 2.00 1.00 1.00 1.00 1.00 6 2 -4.8393 0 1 1 1 1 2 1 1 1 1 2.00 x 311 2.00 x 330 2.00 x 329 2.00 x 312 2.00 x 111 2.00 x 127 2.00 x 157 2.00 x 136 2.00 x 137 2.00 x 156 # S 1.0 Eatom= -4.3435348504 238 1.00 2.00 1.00 1.00 1.00 6 4 -4.9197 1 0 2 2 1 1 2 2 2 1 4.00 x 311 2.00 x 327 2.00 x 320 2.00 x 325 2.00 x 318 4.00 x 340 4.00 x 182 4.00 x 110 4.00 x 124 2.00 x 166 2.00 x 178 2.00 x 168 2.00 x 180 4.00 x 130 # S 1.0 Eatom= -4.22643540597 239 1.00 1.00 1.00 1.00 2.00 6 4 -4.9197 1 1 2 2 0 1 1 2 2 2 4.00 x 312 4.00 x 340 2.00 x 328 2.00 x 321 2.00 x 326 2.00 x 319 4.00 x 183 4.00 x 131 2.00 x 167 2.00 x 179 2.00 x 181 2.00 x 169 4.00 x 110 4.00 x 124 # S 1.0 Eatom= -4.22508871597 240 0.00 1.00 2.00 2.00 1.00 6 2 -4.8034 1 1 0 0 1 0 1 1 1 1 4.00 x 310 2.00 x 333 2.00 x 334 2.00 x 155 4.00 x 134 4.00 x 135 2.00 x 154 # S 0.5 Eatom= -4.20808508657 241 1.00 1.00 1.00 2.00 1.00 6 2 -4.6786 1 1 1 0 1 1 1 1 2 1 2.00 x 329 2.00 x 325 2.00 x 322 2.00 x 326 2.00 x 142 2.00 x 151 2.00 x 176 2.00 x 127 2.00 x 124 2.00 x 150 # S 1.0 Eatom= -4.13398425925 242 1.00 1.00 2.00 1.00 1.00 6 2 -4.6786 1 1 0 1 1 1 1 2 1 1 2.00 x 330 2.00 x 327 2.00 x 322 2.00 x 328 2.00 x 143 2.00 x 153 2.00 x 127 2.00 x 124 2.00 x 177 2.00 x 152 # S 1.0 Eatom= -4.13216554425 243 1.00 1.00 2.00 2.00 0.00 6 2 -4.4598 1 1 0 0 2 1 1 2 2 0 2.00 x 347 2.00 x 331 2.00 x 310 2.00 x 303 2.00 x 154 2.00 x 192 2.00 x 112 2.00 x 138 2.00 x 114 2.00 x 140 # S 1.0 Eatom= -4.06328328999 244 1.00 0.00 2.00 2.00 1.00 6 2 -4.4598 1 2 0 0 1 1 0 2 2 1 2.00 x 348 2.00 x 310 2.00 x 303 2.00 x 332 2.00 x 155 2.00 x 113 2.00 x 139 2.00 x 141 2.00 x 115 2.00 x 192 # S 1.0 Eatom= -4.06193659999 245 1.00 2.00 1.00 2.00 0.00 6 2 -4.5624 1 0 1 0 2 1 2 1 2 0 2.00 x 336 2.00 x 331 2.00 x 318 2.00 x 314 2.00 x 170 2.00 x 144 2.00 x 138 2.00 x 184 2.00 x 125 2.00 x 130 # S 0.5 Eatom= -4.01909161797 246 1.00 2.00 2.00 1.00 0.00 6 2 -4.5624 1 0 0 1 2 1 2 2 1 0 2.00 x 337 2.00 x 331 2.00 x 320 2.00 x 316 2.00 x 171 2.00 x 146 2.00 x 140 2.00 x 125 2.00 x 130 2.00 x 186 # S 0.5 Eatom= -4.01727290297 247 1.00 0.00 1.00 2.00 2.00 6 2 -4.5624 1 2 1 0 0 1 0 1 2 2 2.00 x 338 2.00 x 319 2.00 x 315 2.00 x 332 2.00 x 172 2.00 x 185 2.00 x 126 2.00 x 131 2.00 x 145 2.00 x 139 # S 0.5 Eatom= -4.01639823797 248 1.00 0.00 2.00 1.00 2.00 6 2 -4.5624 1 2 0 1 0 1 0 2 1 2 2.00 x 339 2.00 x 317 2.00 x 321 2.00 x 332 2.00 x 173 2.00 x 126 2.00 x 131 2.00 x 187 2.00 x 141 2.00 x 147 # S 0.5 Eatom= -4.01457952297 249 2.00 2.00 1.00 1.00 0.00 6 2 -4.4821 0 0 1 1 1 1 1 1 1 0 2.00 x 337 2.00 x 336 4.00 x 311 4.00 x 130 4.00 x 156 2.00 x 158 2.00 x 159 # S 0.5 Eatom= -3.98761655538 250 2.00 0.00 1.00 1.00 2.00 6 2 -4.4821 0 1 1 1 0 1 0 1 1 1 4.00 x 312 2.00 x 339 2.00 x 338 4.00 x 131 2.00 x 161 2.00 x 164 4.00 x 157 # S 0.5 Eatom= -3.98492317538 251 0.00 2.00 1.00 2.00 1.00 6 2 -4.6205 2 0 1 0 1 0 2 1 2 1 2.00 x 318 2.00 x 304 2.00 x 333 2.00 x 351 2.00 x 134 2.00 x 108 2.00 x 193 2.00 x 182 2.00 x 128 2.00 x 170 # S 1.0 Eatom= -3.87842330945 252 0.00 1.00 1.00 2.00 2.00 6 2 -4.6205 2 1 1 0 0 0 1 1 2 2 2.00 x 319 2.00 x 305 2.00 x 351 2.00 x 334 2.00 x 172 2.00 x 194 2.00 x 183 2.00 x 129 2.00 x 134 2.00 x 108 # S 1.0 Eatom= -3.87707661945 253 0.00 2.00 2.00 1.00 1.00 6 2 -4.6205 2 0 0 1 1 0 2 2 1 1 2.00 x 320 2.00 x 306 2.00 x 333 2.00 x 352 2.00 x 109 2.00 x 135 2.00 x 182 2.00 x 128 2.00 x 195 2.00 x 171 # S 1.0 Eatom= -3.87660459445 254 0.00 1.00 2.00 1.00 2.00 6 2 -4.6205 2 1 0 1 0 0 1 2 1 2 2.00 x 321 2.00 x 307 2.00 x 352 2.00 x 334 2.00 x 173 2.00 x 183 2.00 x 129 2.00 x 196 2.00 x 109 2.00 x 135 # S 1.0 Eatom= -3.87525790445 255 2.00 2.00 0.00 1.00 1.00 6 2 -4.4821 0 0 1 1 1 2 2 0 1 1 4.00 x 311 2.00 x 341 2.00 x 345 2.00 x 160 2.00 x 178 2.00 x 136 2.00 x 132 2.00 x 174 2.00 x 158 # S 0.5 Eatom= -3.83951405534 256 2.00 1.00 0.00 1.00 2.00 6 2 -4.4821 0 1 1 1 0 2 1 0 1 2 2.00 x 345 4.00 x 312 2.00 x 342 2.00 x 162 2.00 x 179 2.00 x 161 2.00 x 175 2.00 x 136 2.00 x 132 # S 0.5 Eatom= -3.83816736534 257 2.00 2.00 1.00 0.00 1.00 6 2 -4.4821 0 0 1 1 1 2 2 1 0 1 2.00 x 343 4.00 x 311 2.00 x 346 2.00 x 163 2.00 x 180 2.00 x 133 2.00 x 137 2.00 x 174 2.00 x 159 # S 0.5 Eatom= -3.83769534034 258 2.00 1.00 1.00 0.00 2.00 6 2 -4.4821 0 1 1 1 0 2 1 1 0 2 2.00 x 346 2.00 x 344 4.00 x 312 2.00 x 165 2.00 x 181 2.00 x 164 2.00 x 175 2.00 x 133 2.00 x 137 # S 0.5 Eatom= -3.83634865034 259 2.00 1.00 0.00 2.00 1.00 6 2 -4.2991 0 1 2 0 1 2 1 0 2 1 2.00 x 341 2.00 x 329 2.00 x 308 2.00 x 342 2.00 x 118 2.00 x 176 2.00 x 189 2.00 x 136 2.00 x 105 2.00 x 188 # S 1.0 Eatom= -3.80518258326 260 2.00 1.00 2.00 0.00 1.00 6 2 -4.2991 0 1 0 2 1 2 1 2 0 1 2.00 x 343 2.00 x 309 2.00 x 330 2.00 x 344 2.00 x 119 2.00 x 177 2.00 x 191 2.00 x 137 2.00 x 106 2.00 x 190 # S 1.0 Eatom= -3.80154515326 261 1.00 2.00 0.00 2.00 1.00 6 2 -4.4598 1 0 2 0 1 1 2 0 2 1 2.00 x 341 2.00 x 304 2.00 x 314 2.00 x 349 2.00 x 193 2.00 x 118 2.00 x 148 2.00 x 120 2.00 x 160 2.00 x 184 # S 1.0 Eatom= -3.76842500995 262 1.00 1.00 0.00 2.00 2.00 6 2 -4.4598 1 1 2 0 0 1 1 0 2 2 2.00 x 342 2.00 x 349 2.00 x 305 2.00 x 315 2.00 x 194 2.00 x 185 2.00 x 121 2.00 x 162 2.00 x 118 2.00 x 148 # S 1.0 Eatom= -3.76707831995 263 1.00 2.00 2.00 0.00 1.00 6 2 -4.4598 1 0 0 2 1 1 2 2 0 1 2.00 x 343 2.00 x 306 2.00 x 316 2.00 x 350 2.00 x 195 2.00 x 149 2.00 x 119 2.00 x 122 2.00 x 163 2.00 x 186 # S 1.0 Eatom= -3.76478757995 264 1.00 1.00 2.00 0.00 2.00 6 2 -4.4598 1 1 0 2 0 1 1 2 0 2 2.00 x 344 2.00 x 350 2.00 x 317 2.00 x 307 2.00 x 196 2.00 x 187 2.00 x 165 2.00 x 123 2.00 x 149 2.00 x 119 # S 1.0 Eatom= -3.76344088995 265 0.00 2.00 2.00 2.00 0.00 6 1 -4.2051 1 0 0 0 1 0 1 1 1 0 2.00 x 331 2.00 x 333 2.00 x 154 2.00 x 170 2.00 x 171 # S 0.0 Eatom= -3.6111411318 266 0.00 0.00 2.00 2.00 2.00 6 1 -4.2051 1 1 0 0 0 0 0 1 1 1 2.00 x 332 2.00 x 334 2.00 x 172 2.00 x 173 2.00 x 155 # S 0.0 Eatom= -3.6084477518 267 2.00 1.00 0.00 2.00 1.00 6 2 -4.0000 0 1 1 0 1 1 1 0 1 1 2.00 x 341 4.00 x 323 2.00 x 342 4.00 x 148 2.00 x 189 4.00 x 132 2.00 x 188 # S 0.5 Eatom= -3.50603726088 268 2.00 1.00 2.00 0.00 1.00 6 2 -4.0000 0 1 0 1 1 1 1 1 0 1 2.00 x 343 4.00 x 324 2.00 x 344 4.00 x 149 2.00 x 191 4.00 x 133 2.00 x 190 # S 0.5 Eatom= -3.50239983088 269 2.00 1.00 1.00 2.00 0.00 6 2 -3.8171 0 1 1 0 2 2 1 1 2 0 2.00 x 336 2.00 x 347 2.00 x 323 2.00 x 308 2.00 x 112 2.00 x 144 2.00 x 198 2.00 x 188 2.00 x 156 2.00 x 116 # S 1.0 Eatom= -3.47123376381 270 2.00 0.00 1.00 2.00 1.00 6 2 -3.8171 0 2 1 0 1 2 0 1 2 1 2.00 x 323 2.00 x 308 2.00 x 348 2.00 x 338 2.00 x 145 2.00 x 113 2.00 x 189 2.00 x 117 2.00 x 157 2.00 x 198 # S 1.0 Eatom= -3.46988707381 271 2.00 1.00 2.00 1.00 0.00 6 2 -3.8171 0 1 0 1 2 2 1 2 1 0 2.00 x 337 2.00 x 347 2.00 x 309 2.00 x 324 2.00 x 114 2.00 x 146 2.00 x 199 2.00 x 156 2.00 x 116 2.00 x 190 # S 1.0 Eatom= -3.46941504881 272 2.00 0.00 2.00 1.00 1.00 6 2 -3.8171 0 2 0 1 1 2 0 2 1 1 2.00 x 309 2.00 x 324 2.00 x 348 2.00 x 339 2.00 x 147 2.00 x 115 2.00 x 117 2.00 x 157 2.00 x 191 2.00 x 199 # S 1.0 Eatom= -3.46806835881 273 1.00 1.00 2.00 2.00 0.00 6 2 -3.8393 1 1 0 0 2 1 1 2 2 0 2.00 x 347 2.00 x 331 2.00 x 310 2.00 x 322 2.00 x 154 2.00 x 192 2.00 x 150 2.00 x 144 2.00 x 152 2.00 x 146 # S 0.5 Eatom= -3.44277043675 274 1.00 0.00 2.00 2.00 1.00 6 2 -3.8393 1 2 0 0 1 1 0 2 2 1 2.00 x 348 2.00 x 310 2.00 x 322 2.00 x 332 2.00 x 155 2.00 x 151 2.00 x 145 2.00 x 153 2.00 x 147 2.00 x 192 # S 0.5 Eatom= -3.44142374675 275 0.00 2.00 1.00 2.00 1.00 6 2 -4.0803 2 0 1 0 1 0 2 1 1 1 2.00 x 325 2.00 x 314 2.00 x 333 2.00 x 351 2.00 x 134 2.00 x 142 2.00 x 193 4.00 x 182 2.00 x 170 # S 0.5 Eatom= -3.33825232732 276 0.00 1.00 1.00 2.00 2.00 6 2 -4.0803 2 1 1 0 0 0 1 1 1 2 2.00 x 326 2.00 x 315 2.00 x 351 2.00 x 334 2.00 x 172 2.00 x 194 4.00 x 183 2.00 x 134 2.00 x 142 # S 0.5 Eatom= -3.33690563732 277 0.00 2.00 2.00 1.00 1.00 6 2 -4.0803 2 0 0 1 1 0 2 1 1 1 2.00 x 327 2.00 x 316 2.00 x 333 2.00 x 352 2.00 x 135 2.00 x 143 4.00 x 182 2.00 x 195 2.00 x 171 # S 0.5 Eatom= -3.33643361232 278 0.00 1.00 2.00 1.00 2.00 6 2 -4.0803 2 1 0 1 0 0 1 1 1 2 2.00 x 317 2.00 x 328 2.00 x 352 2.00 x 334 2.00 x 173 4.00 x 183 2.00 x 196 2.00 x 135 2.00 x 143 # S 0.5 Eatom= -3.33508692232 279 1.00 2.00 0.00 2.00 1.00 6 2 -3.8393 1 0 2 0 1 1 2 0 2 1 2.00 x 341 2.00 x 325 2.00 x 318 2.00 x 349 2.00 x 193 2.00 x 176 2.00 x 148 2.00 x 166 2.00 x 178 2.00 x 184 # S 0.5 Eatom= -3.1479121567 280 1.00 1.00 0.00 2.00 2.00 6 2 -3.8393 1 1 2 0 0 1 1 0 2 2 2.00 x 342 2.00 x 349 2.00 x 326 2.00 x 319 2.00 x 194 2.00 x 185 2.00 x 167 2.00 x 179 2.00 x 176 2.00 x 148 # S 0.5 Eatom= -3.1465654667 281 1.00 2.00 2.00 0.00 1.00 6 2 -3.8393 1 0 0 2 1 1 2 2 0 1 2.00 x 343 2.00 x 327 2.00 x 320 2.00 x 350 2.00 x 195 2.00 x 149 2.00 x 177 2.00 x 168 2.00 x 180 2.00 x 186 # S 0.5 Eatom= -3.1442747267 282 1.00 1.00 2.00 0.00 2.00 6 2 -3.8393 1 1 0 2 0 1 1 2 0 2 2.00 x 344 2.00 x 350 2.00 x 328 2.00 x 321 2.00 x 196 2.00 x 187 2.00 x 181 2.00 x 169 2.00 x 149 2.00 x 177 # S 0.5 Eatom= -3.1429280367 283 2.00 1.00 1.00 2.00 0.00 6 2 -3.2769 0 1 1 0 2 2 1 1 1 0 2.00 x 336 2.00 x 347 2.00 x 329 2.00 x 323 2.00 x 150 2.00 x 138 2.00 x 198 2.00 x 188 4.00 x 156 # S 0.5 Eatom= -2.93106278167 284 2.00 0.00 1.00 2.00 1.00 6 2 -3.2769 0 2 1 0 1 2 0 1 1 1 2.00 x 329 2.00 x 323 2.00 x 348 2.00 x 338 2.00 x 151 2.00 x 139 2.00 x 189 4.00 x 157 2.00 x 198 # S 0.5 Eatom= -2.92971609167 285 2.00 1.00 2.00 1.00 0.00 6 2 -3.2769 0 1 0 1 2 2 1 1 1 0 2.00 x 337 2.00 x 347 2.00 x 330 2.00 x 324 2.00 x 152 2.00 x 140 2.00 x 199 4.00 x 156 2.00 x 190 # S 0.5 Eatom= -2.92924406667 286 2.00 0.00 2.00 1.00 1.00 6 2 -3.2769 0 2 0 1 1 2 0 1 1 1 2.00 x 330 2.00 x 324 2.00 x 348 2.00 x 339 2.00 x 141 2.00 x 153 4.00 x 157 2.00 x 191 2.00 x 199 # S 0.5 Eatom= -2.92789737667 287 2.00 2.00 0.00 2.00 0.00 6 1 -3.4017 0 0 1 0 1 1 1 0 1 0 2.00 x 336 2.00 x 341 2.00 x 184 2.00 x 188 2.00 x 158 # S 0.0 Eatom= -2.90909330611 288 2.00 0.00 0.00 2.00 2.00 6 1 -3.4017 0 1 1 0 0 1 0 0 1 1 2.00 x 342 2.00 x 338 2.00 x 185 2.00 x 161 2.00 x 189 # S 0.0 Eatom= -2.90639992611 289 2.00 2.00 2.00 0.00 0.00 6 1 -3.4017 0 0 0 1 1 1 1 1 0 0 2.00 x 337 2.00 x 343 2.00 x 186 2.00 x 190 2.00 x 159 # S 0.0 Eatom= -2.90545587611 290 2.00 0.00 2.00 0.00 2.00 6 1 -3.4017 0 1 0 1 0 1 0 1 0 1 2.00 x 344 2.00 x 339 2.00 x 187 2.00 x 164 2.00 x 191 # S 0.0 Eatom= -2.90276249611 291 1.00 2.00 0.00 1.00 2.00 6 2 -3.7368 1 0 2 1 0 1 2 0 1 2 2.00 x 345 2.00 x 313 2.00 x 340 2.00 x 349 2.00 x 200 2.00 x 121 2.00 x 179 2.00 x 197 2.00 x 120 2.00 x 178 # S 1.0 Eatom= -2.89542683369 292 1.00 2.00 1.00 0.00 2.00 6 2 -3.7368 1 0 1 2 0 1 2 1 0 2 2.00 x 346 2.00 x 350 2.00 x 313 2.00 x 340 2.00 x 201 2.00 x 181 2.00 x 123 2.00 x 197 2.00 x 122 2.00 x 180 # S 1.0 Eatom= -2.89360811869 293 2.00 2.00 0.00 0.00 2.00 6 1 -3.4017 0 0 1 1 0 1 1 0 0 1 2.00 x 346 2.00 x 345 2.00 x 197 2.00 x 175 2.00 x 174 # S 0.0 Eatom= -2.60925087603 294 0.00 2.00 1.00 1.00 2.00 6 2 -3.4154 2 0 1 1 0 0 2 1 1 2 2.00 x 335 2.00 x 313 2.00 x 352 2.00 x 351 2.00 x 183 2.00 x 129 2.00 x 200 2.00 x 201 2.00 x 182 2.00 x 128 # S 1.0 Eatom= -2.52337382571 295 1.00 2.00 0.00 1.00 2.00 6 2 -3.3573 1 0 2 1 0 1 2 0 1 2 2.00 x 345 2.00 x 335 2.00 x 340 2.00 x 349 2.00 x 200 2.00 x 167 2.00 x 162 2.00 x 197 2.00 x 166 2.00 x 160 # S 0.5 Eatom= -2.51593963418 296 1.00 2.00 1.00 0.00 2.00 6 2 -3.3573 1 0 1 2 0 1 2 1 0 2 2.00 x 346 2.00 x 350 2.00 x 335 2.00 x 340 2.00 x 201 2.00 x 165 2.00 x 169 2.00 x 197 2.00 x 168 2.00 x 163 # S 0.5 Eatom= -2.51412091918 297 0.00 2.00 1.00 1.00 2.00 6 2 -2.8752 1 0 1 1 0 0 1 1 1 1 4.00 x 340 2.00 x 352 2.00 x 351 4.00 x 183 2.00 x 200 2.00 x 201 4.00 x 182 # S 0.5 Eatom= -1.98320284357 298 0.00 2.00 0.00 2.00 2.00 6 1 -1.7949 1 0 1 0 0 0 1 0 1 1 2.00 x 349 2.00 x 351 2.00 x 194 2.00 x 200 2.00 x 193 # S 0.0 Eatom= -0.904679594305 299 0.00 2.00 2.00 0.00 2.00 6 1 -1.7949 1 0 0 1 0 0 1 1 0 1 2.00 x 350 2.00 x 352 2.00 x 196 2.00 x 201 2.00 x 195 # S 0.0 Eatom= -0.901042164305 300 2.00 0.00 2.00 2.00 0.00 6 1 -0.9915 0 1 0 0 1 1 0 1 1 0 2.00 x 347 2.00 x 348 2.00 x 192 2.00 x 198 2.00 x 199 # S 0.0 Eatom= -0.7923483287 301 2.00 2.00 1.00 1.00 1.00 7 2 -8.0615 0 0 1 1 1 2 2 1 1 1 2.00 x 357 2.00 x 355 2.00 x 359 2.00 x 205 2.00 x 212 2.00 x 207 2.00 x 202 2.00 x 233 2.00 x 235 2.00 x 224 # S 1.5 Eatom= -7.36831596048 302 2.00 1.00 1.00 1.00 2.00 7 2 -8.0615 0 1 1 1 0 2 1 1 1 2 2.00 x 359 2.00 x 358 2.00 x 356 2.00 x 213 2.00 x 206 2.00 x 225 2.00 x 234 2.00 x 236 2.00 x 207 2.00 x 202 # S 1.5 Eatom= -7.36696927048 303 1.00 1.00 2.00 2.00 1.00 7 2 -7.8205 1 1 0 0 1 1 1 2 2 1 2.00 x 366 2.00 x 353 2.00 x 354 2.00 x 226 2.00 x 244 2.00 x 209 2.00 x 203 2.00 x 211 2.00 x 204 2.00 x 243 # S 1.5 Eatom= -7.22517927029 304 1.00 2.00 1.00 2.00 1.00 7 2 -7.8205 1 0 1 0 1 1 2 1 2 1 2.00 x 355 2.00 x 353 2.00 x 367 2.00 x 251 2.00 x 208 2.00 x 203 2.00 x 261 2.00 x 205 2.00 x 215 2.00 x 229 # S 1.5 Eatom= -7.07842347827 305 1.00 1.00 1.00 2.00 2.00 7 2 -7.8205 1 1 1 0 0 1 1 1 2 2 2.00 x 356 2.00 x 367 2.00 x 354 2.00 x 252 2.00 x 231 2.00 x 262 2.00 x 206 2.00 x 216 2.00 x 208 2.00 x 203 # S 1.5 Eatom= -7.07707678827 306 1.00 2.00 2.00 1.00 1.00 7 2 -7.8205 1 0 0 1 1 1 2 2 1 1 2.00 x 357 2.00 x 353 2.00 x 368 2.00 x 253 2.00 x 210 2.00 x 204 2.00 x 205 2.00 x 215 2.00 x 263 2.00 x 230 # S 1.5 Eatom= -7.07660476327 307 1.00 1.00 2.00 1.00 2.00 7 2 -7.8205 1 1 0 1 0 1 1 2 1 2 2.00 x 358 2.00 x 368 2.00 x 354 2.00 x 254 2.00 x 232 2.00 x 206 2.00 x 216 2.00 x 264 2.00 x 210 2.00 x 204 # S 1.5 Eatom= -7.07525807327 308 2.00 1.00 1.00 2.00 1.00 7 2 -7.3385 0 1 1 0 1 2 1 1 2 1 2.00 x 355 2.00 x 366 2.00 x 356 2.00 x 217 2.00 x 203 2.00 x 270 2.00 x 259 2.00 x 214 2.00 x 202 2.00 x 269 # S 1.5 Eatom= -6.79381350627 309 2.00 1.00 2.00 1.00 1.00 7 2 -7.3385 0 1 0 1 1 2 1 2 1 1 2.00 x 357 2.00 x 366 2.00 x 358 2.00 x 218 2.00 x 204 2.00 x 272 2.00 x 214 2.00 x 202 2.00 x 260 2.00 x 271 # S 1.5 Eatom= -6.79199479127 310 1.00 1.00 2.00 2.00 1.00 7 4 -6.9009 1 2 0 0 2 1 2 2 2 2 4.00 x 370 2.00 x 360 2.00 x 353 2.00 x 361 2.00 x 354 4.00 x 240 2.00 x 274 2.00 x 244 4.00 x 208 4.00 x 219 4.00 x 210 4.00 x 220 2.00 x 273 2.00 x 243 # S 1.0 Eatom= -6.30552109466 311 2.00 2.00 1.00 1.00 1.00 7 6 -6.9812 0 0 2 2 2 4 4 2 2 2 2.00 x 357 4.00 x 364 4.00 x 362 2.00 x 355 2.00 x 359 4.00 x 369 2.00 x 221 4.00 x 238 4.00 x 215 2.00 x 227 2.00 x 237 4.00 x 214 2.00 x 207 4.00 x 223 4.00 x 255 2.00 x 233 4.00 x 257 2.00 x 235 2.00 x 224 4.00 x 249 # S 1.0 Eatom= -6.28797399621 312 2.00 1.00 1.00 1.00 2.00 7 6 -6.9812 0 2 2 2 0 4 2 2 2 4 2.00 x 359 4.00 x 369 4.00 x 365 2.00 x 358 4.00 x 363 2.00 x 356 2.00 x 222 4.00 x 239 4.00 x 216 2.00 x 228 2.00 x 225 4.00 x 250 4.00 x 256 2.00 x 234 4.00 x 258 2.00 x 236 2.00 x 237 4.00 x 214 2.00 x 207 4.00 x 223 # S 1.0 Eatom= -6.28662730621 313 1.00 2.00 1.00 1.00 2.00 7 2 -7.0974 1 0 1 1 0 1 2 1 1 2 2.00 x 359 2.00 x 368 2.00 x 367 2.00 x 294 2.00 x 206 2.00 x 222 2.00 x 291 2.00 x 292 2.00 x 205 2.00 x 221 # S 1.5 Eatom= -6.20542530201 314 1.00 2.00 1.00 2.00 1.00 7 2 -6.9009 1 0 1 0 1 1 2 1 2 1 2.00 x 362 2.00 x 353 2.00 x 371 2.00 x 275 2.00 x 209 2.00 x 219 2.00 x 261 2.00 x 215 2.00 x 227 2.00 x 245 # S 1.0 Eatom= -6.15876529663 315 1.00 1.00 1.00 2.00 2.00 7 2 -6.9009 1 1 1 0 0 1 1 1 2 2 2.00 x 363 2.00 x 371 2.00 x 354 2.00 x 276 2.00 x 247 2.00 x 262 2.00 x 216 2.00 x 228 2.00 x 209 2.00 x 219 # S 1.0 Eatom= -6.15741860663 316 1.00 2.00 2.00 1.00 1.00 7 2 -6.9009 1 0 0 1 1 1 2 2 1 1 2.00 x 364 2.00 x 353 2.00 x 372 2.00 x 277 2.00 x 211 2.00 x 220 2.00 x 215 2.00 x 227 2.00 x 263 2.00 x 246 # S 1.0 Eatom= -6.15694658163 317 1.00 1.00 2.00 1.00 2.00 7 2 -6.9009 1 1 0 1 0 1 1 2 1 2 2.00 x 365 2.00 x 372 2.00 x 354 2.00 x 278 2.00 x 248 2.00 x 216 2.00 x 228 2.00 x 264 2.00 x 211 2.00 x 220 # S 1.0 Eatom= -6.15559989163 318 1.00 2.00 1.00 2.00 1.00 7 2 -6.8205 1 0 1 0 1 1 2 1 2 1 2.00 x 355 2.00 x 360 2.00 x 371 2.00 x 251 2.00 x 217 2.00 x 219 2.00 x 279 2.00 x 238 2.00 x 212 2.00 x 245 # S 1.0 Eatom= -6.07842342552 319 1.00 1.00 1.00 2.00 2.00 7 2 -6.8205 1 1 1 0 0 1 1 1 2 2 2.00 x 356 2.00 x 371 2.00 x 361 2.00 x 252 2.00 x 247 2.00 x 280 2.00 x 213 2.00 x 239 2.00 x 217 2.00 x 219 # S 1.0 Eatom= -6.07707673552 320 1.00 2.00 2.00 1.00 1.00 7 2 -6.8205 1 0 0 1 1 1 2 2 1 1 2.00 x 357 2.00 x 360 2.00 x 372 2.00 x 253 2.00 x 218 2.00 x 220 2.00 x 238 2.00 x 212 2.00 x 281 2.00 x 246 # S 1.0 Eatom= -6.07660471052 321 1.00 1.00 2.00 1.00 2.00 7 2 -6.8205 1 1 0 1 0 1 1 2 1 2 2.00 x 358 2.00 x 372 2.00 x 361 2.00 x 254 2.00 x 248 2.00 x 213 2.00 x 239 2.00 x 282 2.00 x 218 2.00 x 220 # S 1.0 Eatom= -6.07525802052 322 1.00 1.00 2.00 2.00 1.00 7 2 -6.5795 1 1 0 0 1 1 1 2 2 1 2.00 x 366 2.00 x 360 2.00 x 361 2.00 x 226 2.00 x 274 2.00 x 241 2.00 x 217 2.00 x 218 2.00 x 242 2.00 x 273 # S 1.0 Eatom= -5.98415356379 323 2.00 1.00 1.00 2.00 1.00 7 4 -6.4991 0 2 1 0 2 2 2 1 2 2 2.00 x 362 2.00 x 355 4.00 x 370 2.00 x 363 2.00 x 356 4.00 x 208 4.00 x 219 2.00 x 270 2.00 x 284 4.00 x 267 4.00 x 207 4.00 x 223 2.00 x 269 2.00 x 283 # S 1.0 Eatom= -5.95449720175 324 2.00 1.00 2.00 1.00 1.00 7 4 -6.4991 0 2 0 1 2 2 2 2 1 2 2.00 x 357 2.00 x 364 4.00 x 370 2.00 x 365 2.00 x 358 4.00 x 210 4.00 x 220 2.00 x 286 2.00 x 272 4.00 x 207 4.00 x 223 4.00 x 268 2.00 x 285 2.00 x 271 # S 1.0 Eatom= -5.95267848675 325 1.00 2.00 1.00 2.00 1.00 7 2 -6.6598 1 0 1 0 1 1 2 1 2 1 2.00 x 362 2.00 x 360 2.00 x 367 2.00 x 275 2.00 x 208 2.00 x 241 2.00 x 279 2.00 x 221 2.00 x 238 2.00 x 229 # S 1.0 Eatom= -5.91773964289 326 1.00 1.00 1.00 2.00 2.00 7 2 -6.6598 1 1 1 0 0 1 1 1 2 2 2.00 x 363 2.00 x 367 2.00 x 361 2.00 x 276 2.00 x 231 2.00 x 280 2.00 x 222 2.00 x 239 2.00 x 208 2.00 x 241 # S 1.0 Eatom= -5.91639295289 327 1.00 2.00 2.00 1.00 1.00 7 2 -6.6598 1 0 0 1 1 1 2 2 1 1 2.00 x 364 2.00 x 360 2.00 x 368 2.00 x 277 2.00 x 210 2.00 x 242 2.00 x 221 2.00 x 238 2.00 x 281 2.00 x 230 # S 1.0 Eatom= -5.91592092789 328 1.00 1.00 2.00 1.00 2.00 7 2 -6.6598 1 1 0 1 0 1 1 2 1 2 2.00 x 365 2.00 x 368 2.00 x 361 2.00 x 278 2.00 x 232 2.00 x 222 2.00 x 239 2.00 x 282 2.00 x 210 2.00 x 242 # S 1.0 Eatom= -5.91457423789 329 2.00 1.00 1.00 2.00 1.00 7 2 -6.2581 0 1 1 0 1 2 1 1 2 1 2.00 x 362 2.00 x 366 2.00 x 363 2.00 x 241 2.00 x 209 2.00 x 284 2.00 x 259 2.00 x 237 2.00 x 214 2.00 x 283 # S 1.0 Eatom= -5.713471542 330 2.00 1.00 2.00 1.00 1.00 7 2 -6.2581 0 1 0 1 1 2 1 2 1 1 2.00 x 364 2.00 x 366 2.00 x 365 2.00 x 242 2.00 x 211 2.00 x 286 2.00 x 237 2.00 x 214 2.00 x 260 2.00 x 285 # S 1.0 Eatom= -5.711652827 331 1.00 2.00 2.00 2.00 0.00 7 2 -6.3026 1 0 0 0 2 1 2 2 2 0 2.00 x 373 2.00 x 360 2.00 x 353 2.00 x 265 2.00 x 273 2.00 x 243 2.00 x 229 2.00 x 245 2.00 x 230 2.00 x 246 # S 0.5 Eatom= -5.70857713989 332 1.00 0.00 2.00 2.00 2.00 7 2 -6.3026 1 2 0 0 0 1 0 2 2 2 2.00 x 374 2.00 x 361 2.00 x 354 2.00 x 266 2.00 x 231 2.00 x 247 2.00 x 248 2.00 x 232 2.00 x 274 2.00 x 244 # S 0.5 Eatom= -5.70588375989 333 0.00 2.00 2.00 2.00 1.00 7 2 -6.3026 2 0 0 0 1 0 2 2 2 1 2.00 x 360 2.00 x 353 2.00 x 377 2.00 x 240 2.00 x 226 2.00 x 275 2.00 x 251 2.00 x 253 2.00 x 277 2.00 x 265 # S 0.5 Eatom= -5.50978917717 334 0.00 1.00 2.00 2.00 2.00 7 2 -6.3026 2 1 0 0 0 0 1 2 2 2 2.00 x 361 2.00 x 354 2.00 x 377 2.00 x 266 2.00 x 276 2.00 x 252 2.00 x 254 2.00 x 278 2.00 x 240 2.00 x 226 # S 0.5 Eatom= -5.50844248717 335 1.00 2.00 1.00 1.00 2.00 7 2 -6.3385 1 0 1 1 0 1 2 1 1 2 2.00 x 359 2.00 x 372 2.00 x 371 2.00 x 294 2.00 x 213 2.00 x 228 2.00 x 295 2.00 x 296 2.00 x 227 2.00 x 212 # S 1.0 Eatom= -5.44645090299 336 2.00 2.00 1.00 2.00 0.00 7 2 -5.9009 0 0 1 0 2 2 2 1 2 0 2.00 x 373 2.00 x 362 2.00 x 355 2.00 x 229 2.00 x 245 2.00 x 269 2.00 x 283 2.00 x 287 2.00 x 224 2.00 x 249 # S 0.5 Eatom= -5.35755324699 337 2.00 2.00 2.00 1.00 0.00 7 2 -5.9009 0 0 0 1 2 2 2 2 1 0 2.00 x 373 2.00 x 357 2.00 x 364 2.00 x 230 2.00 x 246 2.00 x 285 2.00 x 271 2.00 x 224 2.00 x 249 2.00 x 289 # S 0.5 Eatom= -5.35573453199 338 2.00 0.00 1.00 2.00 2.00 7 2 -5.9009 0 2 1 0 0 2 0 1 2 2 2.00 x 363 2.00 x 356 2.00 x 374 2.00 x 231 2.00 x 247 2.00 x 288 2.00 x 225 2.00 x 250 2.00 x 270 2.00 x 284 # S 0.5 Eatom= -5.35485986699 339 2.00 0.00 2.00 1.00 2.00 7 2 -5.9009 0 2 0 1 0 2 0 2 1 2 2.00 x 365 2.00 x 358 2.00 x 374 2.00 x 248 2.00 x 232 2.00 x 225 2.00 x 250 2.00 x 290 2.00 x 286 2.00 x 272 # S 0.5 Eatom= -5.35304115199 340 1.00 2.00 1.00 1.00 2.00 7 4 -6.1778 1 0 2 2 0 1 2 2 2 2 4.00 x 369 2.00 x 368 2.00 x 372 2.00 x 367 2.00 x 371 4.00 x 297 4.00 x 239 4.00 x 216 2.00 x 295 2.00 x 291 2.00 x 296 2.00 x 292 4.00 x 238 4.00 x 215 # S 1.0 Eatom= -5.28576712036 341 2.00 2.00 0.00 2.00 1.00 7 2 -5.9009 0 0 2 0 1 2 2 0 2 1 2.00 x 362 2.00 x 355 2.00 x 375 2.00 x 261 2.00 x 279 2.00 x 267 2.00 x 259 2.00 x 255 2.00 x 233 2.00 x 287 # S 0.5 Eatom= -5.20945074694 342 2.00 1.00 0.00 2.00 2.00 7 2 -5.9009 0 1 2 0 0 2 1 0 2 2 2.00 x 375 2.00 x 363 2.00 x 356 2.00 x 262 2.00 x 280 2.00 x 288 2.00 x 256 2.00 x 234 2.00 x 267 2.00 x 259 # S 0.5 Eatom= -5.20810405694 343 2.00 2.00 2.00 0.00 1.00 7 2 -5.9009 0 0 0 2 1 2 2 2 0 1 2.00 x 357 2.00 x 364 2.00 x 376 2.00 x 263 2.00 x 281 2.00 x 268 2.00 x 260 2.00 x 257 2.00 x 235 2.00 x 289 # S 0.5 Eatom= -5.20581331694 344 2.00 1.00 2.00 0.00 2.00 7 2 -5.9009 0 1 0 2 0 2 1 2 0 2 2.00 x 376 2.00 x 365 2.00 x 358 2.00 x 264 2.00 x 282 2.00 x 290 2.00 x 258 2.00 x 236 2.00 x 268 2.00 x 260 # S 0.5 Eatom= -5.20446662694 345 2.00 2.00 0.00 1.00 2.00 7 2 -5.9009 0 0 2 1 0 2 2 0 1 2 2.00 x 359 2.00 x 369 2.00 x 375 2.00 x 295 2.00 x 291 2.00 x 256 2.00 x 234 2.00 x 293 2.00 x 255 2.00 x 233 # S 0.5 Eatom= -5.0595295319 346 2.00 2.00 1.00 0.00 2.00 7 2 -5.9009 0 0 1 2 0 2 2 1 0 2 2.00 x 376 2.00 x 359 2.00 x 369 2.00 x 296 2.00 x 292 2.00 x 258 2.00 x 236 2.00 x 293 2.00 x 257 2.00 x 235 # S 0.5 Eatom= -5.0577108169 347 2.00 1.00 2.00 2.00 0.00 7 2 -4.6957 0 1 0 0 2 2 1 2 2 0 2.00 x 373 2.00 x 366 2.00 x 370 2.00 x 273 2.00 x 243 2.00 x 300 2.00 x 269 2.00 x 283 2.00 x 285 2.00 x 271 # S 0.5 Eatom= -4.29918075828 348 2.00 0.00 2.00 2.00 1.00 7 2 -4.6957 0 2 0 0 1 2 0 2 2 1 2.00 x 366 2.00 x 370 2.00 x 374 2.00 x 274 2.00 x 244 2.00 x 270 2.00 x 284 2.00 x 286 2.00 x 272 2.00 x 300 # S 0.5 Eatom= -4.29783406828 349 1.00 2.00 0.00 2.00 2.00 7 2 -5.0974 1 0 2 0 0 1 2 0 2 2 2.00 x 375 2.00 x 367 2.00 x 371 2.00 x 298 2.00 x 262 2.00 x 280 2.00 x 295 2.00 x 291 2.00 x 261 2.00 x 279 # S 0.5 Eatom= -4.2072438711 350 1.00 2.00 2.00 0.00 2.00 7 2 -5.0974 1 0 0 2 0 1 2 2 0 2 2.00 x 376 2.00 x 368 2.00 x 372 2.00 x 299 2.00 x 264 2.00 x 282 2.00 x 296 2.00 x 292 2.00 x 263 2.00 x 281 # S 0.5 Eatom= -4.2036064411 351 0.00 2.00 1.00 2.00 2.00 7 2 -5.0974 2 0 1 0 0 0 2 1 2 2 2.00 x 367 2.00 x 371 2.00 x 377 2.00 x 276 2.00 x 252 2.00 x 298 2.00 x 294 2.00 x 297 2.00 x 275 2.00 x 251 # S 0.5 Eatom= -4.15655840842 352 0.00 2.00 2.00 1.00 2.00 7 2 -5.0974 2 0 0 1 0 0 2 2 1 2 2.00 x 368 2.00 x 372 2.00 x 377 2.00 x 254 2.00 x 278 2.00 x 294 2.00 x 297 2.00 x 299 2.00 x 253 2.00 x 277 # S 0.5 Eatom= -4.15473969342 353 1.00 2.00 2.00 2.00 1.00 8 2 -9.4615 0 0 0 0 0 1 2 2 2 1 2.00 x 333 2.00 x 310 2.00 x 303 2.00 x 304 2.00 x 314 2.00 x 306 2.00 x 316 2.00 x 331 # S 1.0 Eatom= -8.6687637028 354 1.00 1.00 2.00 2.00 2.00 8 2 -9.4615 0 0 0 0 0 1 1 2 2 2 2.00 x 334 2.00 x 332 2.00 x 305 2.00 x 315 2.00 x 317 2.00 x 307 2.00 x 310 2.00 x 303 # S 1.0 Eatom= -8.6674170128 355 2.00 2.00 1.00 2.00 1.00 8 2 -9.2205 0 0 0 0 0 2 2 1 2 1 2.00 x 318 2.00 x 304 2.00 x 323 2.00 x 308 2.00 x 341 2.00 x 301 2.00 x 311 2.00 x 336 # S 1.0 Eatom= -8.47842357207 356 2.00 1.00 1.00 2.00 2.00 8 2 -9.2205 0 0 0 0 0 2 1 1 2 2 2.00 x 319 2.00 x 305 2.00 x 338 2.00 x 342 2.00 x 302 2.00 x 312 2.00 x 323 2.00 x 308 # S 1.0 Eatom= -8.47707688207 357 2.00 2.00 2.00 1.00 1.00 8 2 -9.2205 0 0 0 0 0 2 2 2 1 1 2.00 x 320 2.00 x 306 2.00 x 309 2.00 x 324 2.00 x 301 2.00 x 311 2.00 x 343 2.00 x 337 # S 1.0 Eatom= -8.47660485707 358 2.00 1.00 2.00 1.00 2.00 8 2 -9.2205 0 0 0 0 0 2 1 2 1 2 2.00 x 321 2.00 x 307 2.00 x 339 2.00 x 302 2.00 x 312 2.00 x 344 2.00 x 309 2.00 x 324 # S 1.0 Eatom= -8.47525816707 359 2.00 2.00 1.00 1.00 2.00 8 2 -9.2205 0 0 0 0 0 2 2 1 1 2 2.00 x 335 2.00 x 313 2.00 x 302 2.00 x 312 2.00 x 345 2.00 x 346 2.00 x 301 2.00 x 311 # S 1.0 Eatom= -8.32850235703 360 1.00 2.00 2.00 2.00 1.00 8 2 -8.8410 0 0 0 0 0 1 2 2 2 1 2.00 x 333 2.00 x 310 2.00 x 322 2.00 x 325 2.00 x 318 2.00 x 327 2.00 x 320 2.00 x 331 # S 0.5 Eatom= -8.04825084955 361 1.00 1.00 2.00 2.00 2.00 8 2 -8.8410 0 0 0 0 0 1 1 2 2 2 2.00 x 334 2.00 x 332 2.00 x 326 2.00 x 319 2.00 x 328 2.00 x 321 2.00 x 310 2.00 x 322 # S 0.5 Eatom= -8.04690415955 362 2.00 2.00 1.00 2.00 1.00 8 2 -8.6803 0 0 0 0 0 2 2 1 1 1 2.00 x 325 2.00 x 314 2.00 x 329 2.00 x 323 2.00 x 341 4.00 x 311 2.00 x 336 # S 0.5 Eatom= -7.93825258994 363 2.00 1.00 1.00 2.00 2.00 8 2 -8.6803 0 0 0 0 0 2 1 1 1 2 2.00 x 326 2.00 x 315 2.00 x 338 2.00 x 342 4.00 x 312 2.00 x 329 2.00 x 323 # S 0.5 Eatom= -7.93690589994 364 2.00 2.00 2.00 1.00 1.00 8 2 -8.6803 0 0 0 0 0 2 2 1 1 1 2.00 x 327 2.00 x 316 2.00 x 330 2.00 x 324 4.00 x 311 2.00 x 343 2.00 x 337 # S 0.5 Eatom= -7.93643387494 365 2.00 1.00 2.00 1.00 2.00 8 2 -8.6803 0 0 0 0 0 2 1 1 1 2 2.00 x 317 2.00 x 328 2.00 x 339 4.00 x 312 2.00 x 344 2.00 x 330 2.00 x 324 # S 0.5 Eatom= -7.93508718494 366 2.00 1.00 2.00 2.00 1.00 8 2 -8.4974 0 0 0 0 0 2 1 2 2 1 2.00 x 303 2.00 x 322 2.00 x 348 2.00 x 329 2.00 x 308 2.00 x 309 2.00 x 330 2.00 x 347 # S 1.0 Eatom= -7.90210240286 367 1.00 2.00 1.00 2.00 2.00 8 2 -8.7385 0 0 0 0 0 1 2 1 2 2 2.00 x 351 2.00 x 326 2.00 x 305 2.00 x 349 2.00 x 313 2.00 x 340 2.00 x 325 2.00 x 304 # S 1.0 Eatom= -7.79758424154 368 1.00 2.00 2.00 1.00 2.00 8 2 -8.7385 0 0 0 0 0 1 2 2 1 2 2.00 x 352 2.00 x 328 2.00 x 307 2.00 x 313 2.00 x 340 2.00 x 350 2.00 x 327 2.00 x 306 # S 1.0 Eatom= -7.79576552654 369 2.00 2.00 1.00 1.00 2.00 8 2 -8.6803 0 0 0 0 0 1 1 1 1 1 4.00 x 340 4.00 x 312 2.00 x 345 2.00 x 346 4.00 x 311 # S 0.5 Eatom= -7.7883313749 370 2.00 1.00 2.00 2.00 1.00 8 2 -8.1983 0 0 0 0 0 1 1 1 1 1 4.00 x 310 2.00 x 348 4.00 x 323 4.00 x 324 2.00 x 347 # S 0.5 Eatom= -7.60295708048 371 1.00 2.00 1.00 2.00 2.00 8 2 -8.3590 0 0 0 0 0 1 2 1 2 2 2.00 x 351 2.00 x 319 2.00 x 315 2.00 x 349 2.00 x 335 2.00 x 340 2.00 x 318 2.00 x 314 # S 0.5 Eatom= -7.41809704203 372 1.00 2.00 2.00 1.00 2.00 8 2 -8.3590 0 0 0 0 0 1 2 2 1 2 2.00 x 352 2.00 x 317 2.00 x 321 2.00 x 335 2.00 x 340 2.00 x 350 2.00 x 320 2.00 x 316 # S 0.5 Eatom= -7.41627832703 373 2.00 2.00 2.00 2.00 0.00 8 1 -7.6000 0 0 0 0 0 1 1 1 1 0 2.00 x 331 2.00 x 347 2.00 x 336 2.00 x 337 # S 0.0 Eatom= -7.00601312571 374 2.00 0.00 2.00 2.00 2.00 8 1 -7.6000 0 0 0 0 0 1 0 1 1 1 2.00 x 332 2.00 x 338 2.00 x 339 2.00 x 348 # S 0.0 Eatom= -7.00331974571 375 2.00 2.00 0.00 2.00 2.00 8 1 -7.6000 0 0 0 0 0 1 1 0 1 1 2.00 x 349 2.00 x 342 2.00 x 345 2.00 x 341 # S 0.0 Eatom= -6.70980812563 376 2.00 2.00 2.00 0.00 2.00 8 1 -7.6000 0 0 0 0 0 1 1 1 0 1 2.00 x 350 2.00 x 344 2.00 x 346 2.00 x 343 # S 0.0 Eatom= -6.70617069563 377 0.00 2.00 2.00 2.00 2.00 8 1 -7.6000 0 0 0 0 0 0 1 1 1 1 2.00 x 334 2.00 x 351 2.00 x 352 2.00 x 333 # S 0.0 Eatom= -6.6084371604 # OCA diagrams, information is (pp0,pp1,pp2,pp3) (b1,b2) fact , where pp is pseudoparticle and b is bath 202 309 357 301 2 1 2.0 # [0.0, 0.57632116920671184, 0.19215884572908593, 0.0, 0.048866830000001471, 0.0] 206 305 354 307 3 2 2.0 # [0.19878804593654831, 0.29123917220708684, 0.0013466900000018711, 0.29305788720708659, 0.050685545000000332, 0.048866830000001471] 204 306 357 309 1 0 2.0 # [0.050685563919872223, 0.2917111972070856, 0.19215884572908593, 0.57632116920671184, 0.0, 0.0] 203 305 354 303 4 2 2.0 # [0.048866848919872474, 0.29123917220708684, 0.0013466900000018711, 0.14313669019041164, 0.19744132499999978, 0.048866830000001471] 99 206 302 202 4 0 2.0 # [0.0, 0.19878804593654831, 0.0013466900000018711, 0.0, 0.19744132499999978, 0.0] 202 308 355 301 3 1 2.0 # [0.0, 0.57450245420671209, 0.19034013072908706, 0.0, 0.050685545000000332, 0.0] 99 206 305 203 4 3 2.0 # [0.0, 0.19878804593654831, 0.29123917220708684, 0.048866848919872474, 0.19744132499999978, 0.050685545000000332] 99 204 309 202 2 0 2.0 # [0.0, 0.050685563919872223, 0.57632116920671184, 0.0, 0.048866830000001471, 0.0] 204 307 354 303 4 3 2.0 # [0.050685563919872223, 0.29305788720708659, 0.0013466900000018711, 0.14313669019041164, 0.19744132499999978, 0.050685545000000332] 204 307 368 306 4 1 2.0 # [0.050685563919872223, 0.29305788720708659, 0.87299817626507181, 0.2917111972070856, 0.19744132499999978, 0.0] 202 302 359 301 4 1 2.0 # [0.0, 0.0013466900000018711, 0.34026134577077372, 0.0, 0.19744132499999978, 0.0] 203 303 366 308 2 0 2.0 # [0.048866848919872474, 0.14313669019041164, 0.76666129993579624, 0.57450245420671209, 0.048866830000001471, 0.0] 99 203 308 202 3 0 2.0 # [0.0, 0.048866848919872474, 0.57450245420671209, 0.0, 0.050685545000000332, 0.0] 202 308 366 309 3 2 2.0 # [0.0, 0.57450245420671209, 0.76666129993579624, 0.57632116920671184, 0.050685545000000332, 0.048866830000001471] 204 303 366 309 3 0 2.0 # [0.050685563919872223, 0.14313669019041164, 0.76666129993579624, 0.57632116920671184, 0.050685545000000332, 0.0] 204 307 358 309 4 0 2.0 # [0.050685563919872223, 0.29305788720708659, 0.1935055357290878, 0.57632116920671184, 0.19744132499999978, 0.0] 99 203 304 205 3 1 2.0 # [0.0, 0.048866848919872474, 0.28989248220708674, 0.19744135593654732, 0.050685545000000332, 0.0] 206 307 358 302 2 0 2.0 # [0.19878804593654831, 0.29305788720708659, 0.1935055357290878, 0.0013466900000018711, 0.048866830000001471, 0.0] 204 303 353 306 3 1 2.0 # [0.050685563919872223, 0.14313669019041164, 0.0, 0.2917111972070856, 0.050685545000000332, 0.0] 203 303 353 304 2 1 2.0 # [0.048866848919872474, 0.14313669019041164, 0.0, 0.28989248220708674, 0.048866830000001471, 0.0] 205 306 357 301 2 0 2.0 # [0.19744135593654732, 0.2917111972070856, 0.19215884572908593, 0.0, 0.048866830000001471, 0.0] 203 305 356 308 4 0 2.0 # [0.048866848919872474, 0.29123917220708684, 0.19168682072908716, 0.57450245420671209, 0.19744132499999978, 0.0] 99 203 303 204 3 2 2.0 # [0.0, 0.048866848919872474, 0.14313669019041164, 0.050685563919872223, 0.050685545000000332, 0.048866830000001471] 202 302 356 308 4 3 2.0 # [0.0, 0.0013466900000018711, 0.19168682072908716, 0.57450245420671209, 0.19744132499999978, 0.050685545000000332] 203 305 367 304 4 1 2.0 # [0.048866848919872474, 0.29123917220708684, 0.87117946126507295, 0.28989248220708674, 0.19744132499999978, 0.0] 203 304 355 308 1 0 2.0 # [0.048866848919872474, 0.28989248220708674, 0.19034013072908706, 0.57450245420671209, 0.0, 0.0] 205 304 355 301 3 0 2.0 # [0.19744135593654732, 0.28989248220708674, 0.19034013072908706, 0.0, 0.050685545000000332, 0.0] 206 305 356 302 3 0 2.0 # [0.19878804593654831, 0.29123917220708684, 0.19168682072908716, 0.0013466900000018711, 0.050685545000000332, 0.0] 202 302 358 309 4 2 2.0 # [0.0, 0.0013466900000018711, 0.1935055357290878, 0.57632116920671184, 0.19744132499999978, 0.048866830000001471] 99 204 306 205 2 1 2.0 # [0.0, 0.050685563919872223, 0.2917111972070856, 0.19744135593654732, 0.048866830000001471, 0.0] 99 206 307 204 4 2 2.0 # [0.0, 0.19878804593654831, 0.29305788720708659, 0.050685563919872223, 0.19744132499999978, 0.048866830000001471] 205 304 353 306 3 2 2.0 # [0.19744135593654732, 0.28989248220708674, 0.0, 0.2917111972070856, 0.050685545000000332, 0.048866830000001471] 99 205 301 202 1 0 2.0 # [0.0, 0.19744135593654732, 0.0, 0.0, 0.0, 0.0]