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  1. Input:
  2.  
  3. &caspt2
  4. multistate
  5. 2 1 2
  6. maxiter
  7. 100
  8. shift
  9. 0.3
  10.  
  11. Output:
  12.  
  13. ----------------------------------------------------------------------------------------------------
  14. DGA/MPI-2 Parallel Environment: 8 Molcas's processes are running on 1 node(s) x 8 cores each
  15. ----------------------------------------------------------------------------------------------------
  16.  
  17. ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
  18.  
  19. &CASPT2
  20.  
  21. launched 8 MPI processes, running in PARALLEL mode (work-sharing enabled)
  22. available to each process: 8.0 GB of memory, 1 thread
  23. ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
  24.  
  25. Cholesky algorithm in CASPT2 = 1
  26.  
  27.  
  28. Header of the ONEINT file:
  29. --------------------------
  30.  
  31. Integrals generated by seward 4.2.0 , Mon Jul 10 08:48:56 2017
  32.  
  33.  
  34. Cartesian coordinates in Angstrom:
  35. -----------------------------------------------------
  36. No. Label X Y Z
  37. -----------------------------------------------------
  38. Coordinates removed
  39. -----------------------------------------------------
  40. Nuclear repulsion energy = 1697.34449869
  41.  
  42. ++ Wave function specifications:
  43. -----------------------------
  44.  
  45. Number of closed shell electrons 96
  46. Number of electrons in active shells 6
  47. Max number of holes in RAS1 space 0
  48. Max number of electrons in RAS3 space 0
  49. Number of inactive orbitals 48
  50. Number of active orbitals 6
  51. Number of secondary orbitals 276
  52. Spin quantum number 0.0
  53. State symmetry 1
  54. Number of CSFs 175
  55. Number of root(s) available 2
  56. Root passed to geometry opt. 2
  57. A file JOBMIX will be created.
  58. This is a MULTI-STATE CASSCF reference
  59. Number of CI roots used 2
  60. These are: 1 2
  61. --
  62.  
  63. ++ Orbital specifications:
  64. -----------------------
  65.  
  66. Symmetry species 1
  67. a
  68. Frozen orbitals 24
  69. Inactive orbitals 48
  70. Active orbitals 6
  71. Secondary orbitals 276
  72. Deleted orbitals 0
  73. Number of basis functions 354
  74. --
  75.  
  76. Type of Fock operator: STANDARD
  77. Type of 0-order Hamiltonian: STANDARD WITH DEFAULT IPEA
  78. "IP-EA" denominator shift = 0.25
  79. Extra denominator shift = 0.30
  80. The input orbitals and the CI vector will be transformed.
  81.  
  82. --------------------------------------------------------------------------------
  83. Estimated memory requirements:
  84. POLY3 : 262414
  85. RHS: 11924046
  86. SIGMA : 25020450
  87. PRPCTL: 0
  88. Available workspace: 899801184
  89.  
  90. ++ CASPT2 computation 1
  91.  
  92. ********************************************************************************
  93. Multi-State initialization phase begins for group 1
  94. --------------------------------------------------------------------------------
  95. The internal wave function representation has been changed to use quasi-canonical orbitals:
  96. those which diagonalize the Fock matrix within inactive-inactive,
  97. active-active and virtual-virtual submatrices.
  98.  
  99. ++ Molecular orbitals:
  100. -------------------
  101.  
  102. Title: Quasi-canonical orbitals
  103.  
  104. Molecular orbitals for symmetry species 1: a
  105.  
  106.  
  107. Basis set list:
  108. 1 C1 1s 72 C6 2s 143 H15 1s 214 C20 3py 285 C26 3d0
  109. 2 C1 2s 73 C6 3s 144 H15 2s 215 C20 2pz 286 C26 3d1+
  110. 3 C1 3s 74 C6 2px 145 H15 2px 216 C20 3pz 287 C26 3d2+
  111. 4 C1 2px 75 C6 3px 146 H15 2py 217 C20 3d2- 288 H27 1s
  112. 5 C1 3px 76 C6 2py 147 H15 2pz 218 C20 3d1- 289 H27 2s
  113. 6 C1 2py 77 C6 3py 148 S16 1s 219 C20 3d0 290 H27 2px
  114. 7 C1 3py 78 C6 2pz 149 S16 2s 220 C20 3d1+ 291 H27 2py
  115. 8 C1 2pz 79 C6 3pz 150 S16 3s 221 C20 3d2+ 292 H27 2pz
  116. 9 C1 3pz 80 C6 3d2- 151 S16 4s 222 C21 1s 293 H28 1s
  117. 10 C1 3d2- 81 C6 3d1- 152 S16 2px 223 C21 2s 294 H28 2s
  118. 11 C1 3d1- 82 C6 3d0 153 S16 3px 224 C21 3s 295 H28 2px
  119. 12 C1 3d0 83 C6 3d1+ 154 S16 4px 225 C21 2px 296 H28 2py
  120. 13 C1 3d1+ 84 C6 3d2+ 155 S16 2py 226 C21 3px 297 H28 2pz
  121. 14 C1 3d2+ 85 H7 1s 156 S16 3py 227 C21 2py 298 C29 1s
  122. 15 C2 1s 86 H7 2s 157 S16 4py 228 C21 3py 299 C29 2s
  123. 16 C2 2s 87 H7 2px 158 S16 2pz 229 C21 2pz 300 C29 3s
  124. 17 C2 3s 88 H7 2py 159 S16 3pz 230 C21 3pz 301 C29 2px
  125. 18 C2 2px 89 H7 2pz 160 S16 4pz 231 C21 3d2- 302 C29 3px
  126. 19 C2 3px 90 H8 1s 161 S16 3d2- 232 C21 3d1- 303 C29 2py
  127. 20 C2 2py 91 H8 2s 162 S16 3d1- 233 C21 3d0 304 C29 3py
  128. 21 C2 3py 92 H8 2px 163 S16 3d0 234 C21 3d1+ 305 C29 2pz
  129. 22 C2 2pz 93 H8 2py 164 S16 3d1+ 235 C21 3d2+ 306 C29 3pz
  130. 23 C2 3pz 94 H8 2pz 165 S16 3d2+ 236 C22 1s 307 C29 3d2-
  131. 24 C2 3d2- 95 H9 1s 166 O17 1s 237 C22 2s 308 C29 3d1-
  132. 25 C2 3d1- 96 H9 2s 167 O17 2s 238 C22 3s 309 C29 3d0
  133. 26 C2 3d0 97 H9 2px 168 O17 3s 239 C22 2px 310 C29 3d1+
  134. 27 C2 3d1+ 98 H9 2py 169 O17 2px 240 C22 3px 311 C29 3d2+
  135. 28 C2 3d2+ 99 H9 2pz 170 O17 3px 241 C22 2py 312 N30 1s
  136. 29 C3 1s 100 H10 1s 171 O17 2py 242 C22 3py 313 N30 2s
  137. 30 C3 2s 101 H10 2s 172 O17 3py 243 C22 2pz 314 N30 3s
  138. 31 C3 3s 102 H10 2px 173 O17 2pz 244 C22 3pz 315 N30 2px
  139. 32 C3 2px 103 H10 2py 174 O17 3pz 245 C22 3d2- 316 N30 3px
  140. 33 C3 3px 104 H10 2pz 175 O17 3d2- 246 C22 3d1- 317 N30 2py
  141. 34 C3 2py 105 C11 1s 176 O17 3d1- 247 C22 3d0 318 N30 3py
  142. 35 C3 3py 106 C11 2s 177 O17 3d0 248 C22 3d1+ 319 N30 2pz
  143. 36 C3 2pz 107 C11 3s 178 O17 3d1+ 249 C22 3d2+ 320 N30 3pz
  144. 37 C3 3pz 108 C11 2px 179 O17 3d2+ 250 H23 1s 321 N30 3d2-
  145. 38 C3 3d2- 109 C11 3px 180 O18 1s 251 H23 2s 322 N30 3d1-
  146. 39 C3 3d1- 110 C11 2py 181 O18 2s 252 H23 2px 323 N30 3d0
  147. 40 C3 3d0 111 C11 3py 182 O18 3s 253 H23 2py 324 N30 3d1+
  148. 41 C3 3d1+ 112 C11 2pz 183 O18 2px 254 H23 2pz 325 N30 3d2+
  149. 42 C3 3d2+ 113 C11 3pz 184 O18 3px 255 C24 1s 326 C31 1s
  150. 43 C4 1s 114 C11 3d2- 185 O18 2py 256 C24 2s 327 C31 2s
  151. 44 C4 2s 115 C11 3d1- 186 O18 3py 257 C24 3s 328 C31 3s
  152. 45 C4 3s 116 C11 3d0 187 O18 2pz 258 C24 2px 329 C31 2px
  153. 46 C4 2px 117 C11 3d1+ 188 O18 3pz 259 C24 3px 330 C31 3px
  154. 47 C4 3px 118 C11 3d2+ 189 O18 3d2- 260 C24 2py 331 C31 2py
  155. 48 C4 2py 119 H12 1s 190 O18 3d1- 261 C24 3py 332 C31 3py
  156. 49 C4 3py 120 H12 2s 191 O18 3d0 262 C24 2pz 333 C31 2pz
  157. 50 C4 2pz 121 H12 2px 192 O18 3d1+ 263 C24 3pz 334 C31 3pz
  158. 51 C4 3pz 122 H12 2py 193 O18 3d2+ 264 C24 3d2- 335 C31 3d2-
  159. 52 C4 3d2- 123 H12 2pz 194 C19 1s 265 C24 3d1- 336 C31 3d1-
  160. 53 C4 3d1- 124 H13 1s 195 C19 2s 266 C24 3d0 337 C31 3d0
  161. 54 C4 3d0 125 H13 2s 196 C19 3s 267 C24 3d1+ 338 C31 3d1+
  162. 55 C4 3d1+ 126 H13 2px 197 C19 2px 268 C24 3d2+ 339 C31 3d2+
  163. 56 C4 3d2+ 127 H13 2py 198 C19 3px 269 H25 1s 340 H32 1s
  164. 57 C5 1s 128 H13 2pz 199 C19 2py 270 H25 2s 341 H32 2s
  165. 58 C5 2s 129 N14 1s 200 C19 3py 271 H25 2px 342 H32 2px
  166. 59 C5 3s 130 N14 2s 201 C19 2pz 272 H25 2py 343 H32 2py
  167. 60 C5 2px 131 N14 3s 202 C19 3pz 273 H25 2pz 344 H32 2pz
  168. 61 C5 3px 132 N14 2px 203 C19 3d2- 274 C26 1s 345 H33 1s
  169. 62 C5 2py 133 N14 3px 204 C19 3d1- 275 C26 2s 346 H33 2s
  170. 63 C5 3py 134 N14 2py 205 C19 3d0 276 C26 3s 347 H33 2px
  171. 64 C5 2pz 135 N14 3py 206 C19 3d1+ 277 C26 2px 348 H33 2py
  172. 65 C5 3pz 136 N14 2pz 207 C19 3d2+ 278 C26 3px 349 H33 2pz
  173. 66 C5 3d2- 137 N14 3pz 208 C20 1s 279 C26 2py 350 H34 1s
  174. 67 C5 3d1- 138 N14 3d2- 209 C20 2s 280 C26 3py 351 H34 2s
  175. 68 C5 3d0 139 N14 3d1- 210 C20 3s 281 C26 2pz 352 H34 2px
  176. 69 C5 3d1+ 140 N14 3d0 211 C20 2px 282 C26 3pz 353 H34 2py
  177. 70 C5 3d2+ 141 N14 3d1+ 212 C20 3px 283 C26 3d2- 354 H34 2pz
  178. 71 C6 1s 142 N14 3d2+ 213 C20 2py 284 C26 3d1-
  179.  
  180.  
  181. Index Energy Occupation Coefficients ...
  182.  
  183. 1 0.0000 0.0000 148 S16 1s (-1.000),
  184.  
  185. 2 0.0000 0.0000 180 O18 1s ( 1.000),
  186.  
  187. 3 0.0000 0.0000 166 O17 1s (-1.000),
  188.  
  189. 4 0.0000 0.0000 129 N14 1s (-1.000),
  190.  
  191. 5 0.0000 0.0000 312 N30 1s (-1.001),
  192.  
  193. 6 0.0000 0.0000 105 C11 1s ( 0.999),
  194.  
  195. 7 0.0000 0.0000 43 C4 1s ( 0.999),
  196.  
  197. 8 0.0000 0.0000 274 C26 1s ( 0.999),
  198.  
  199. 9 0.0000 0.0000 1 C1 1s (-0.996),
  200.  
  201. 10 0.0000 0.0000 194 C19 1s ( 0.984),
  202.  
  203. 11 0.0000 0.0000 222 C21 1s ( 0.988),
  204.  
  205. 12 0.0000 0.0000 298 C29 1s (-0.999),
  206.  
  207. 13 0.0000 0.0000 208 C20 1s ( 0.989),
  208.  
  209. 14 0.0000 0.0000 15 C2 1s (-0.997),
  210.  
  211. 15 0.0000 0.0000 71 C6 1s ( 0.998),
  212.  
  213. 16 0.0000 0.0000 255 C24 1s ( 0.993),
  214.  
  215. 17 0.0000 0.0000 236 C22 1s (-0.992),
  216.  
  217. 18 0.0000 0.0000 29 C3 1s ( 0.998),
  218.  
  219. 19 0.0000 0.0000 57 C5 1s (-0.999),
  220.  
  221. 20 0.0000 0.0000 326 C31 1s ( 0.999),
  222.  
  223. 21 0.0000 0.0000 149 S16 2s ( 0.999),
  224.  
  225. 22 0.0000 0.0000 152 S16 2px (-0.576), 155 S16 2py ( 0.406), 158 S16 2pz (-0.709),
  226.  
  227. 23 0.0000 0.0000 152 S16 2px (-0.802), 155 S16 2py (-0.447),
  228.  
  229. 24 0.0000 0.0000 155 S16 2py ( 0.797), 158 S16 2pz ( 0.583),
  230.  
  231. 25 -1.4693 0.0000 150 S16 3s ( 0.294), 167 O17 2s ( 0.469), 181 O18 2s ( 0.476),
  232.  
  233. 26 -1.3556 0.0000 167 O17 2s ( 0.558), 181 O18 2s (-0.568),
  234.  
  235. 27 -1.2570 0.0000 130 N14 2s (-0.583),
  236.  
  237. 28 -1.2228 0.0000 299 C29 2s ( 0.481), 313 N30 2s ( 0.495),
  238.  
  239. 29 -1.1854 0.0000 2 C1 2s ( 0.262), 16 C2 2s ( 0.220), 30 C3 2s ( 0.232), 44 C4 2s ( 0.245),
  240. 58 C5 2s ( 0.210), 72 C6 2s ( 0.214), 130 N14 2s (-0.171), 299 C29 2s (-0.140),
  241. 313 N30 2s (-0.236),
  242.  
  243. 30 -1.1679 0.0000 195 C19 2s (-0.178), 209 C20 2s (-0.236), 223 C21 2s (-0.225), 237 C22 2s (-0.258),
  244. 256 C24 2s (-0.247), 275 C26 2s (-0.303),
  245.  
  246. 31 -1.0866 0.0000 2 C1 2s ( 0.402), 44 C4 2s (-0.360), 72 C6 2s ( 0.232),
  247.  
  248. 32 -1.0515 0.0000 195 C19 2s (-0.241), 209 C20 2s (-0.331), 275 C26 2s ( 0.363), 327 C31 2s ( 0.245),
  249.  
  250. 33 -1.0377 0.0000 209 C20 2s ( 0.246), 223 C21 2s (-0.393), 237 C22 2s ( 0.315), 256 C24 2s (-0.291),
  251.  
  252. 34 -1.0510 0.0000 16 C2 2s (-0.348), 30 C3 2s (-0.294), 58 C5 2s ( 0.346), 72 C6 2s ( 0.301),
  253.  
  254. 35 -0.9728 0.0000 2 C1 2s ( 0.283), 30 C3 2s (-0.190), 58 C5 2s (-0.218), 106 C11 2s ( 0.356),
  255.  
  256. 36 -0.9343 0.0000 195 C19 2s (-0.238), 237 C22 2s ( 0.269), 256 C24 2s ( 0.216), 327 C31 2s (-0.349),
  257. 340 H32 1s (-0.186), 345 H33 1s (-0.184), 350 H34 1s (-0.188),
  258.  
  259. 37 -0.8770 0.0000 2 C1 2s (-0.194), 16 C2 2s ( 0.167), 44 C4 2s (-0.274), 72 C6 2s ( 0.204),
  260. 132 N14 2px (-0.216), 150 S16 3s (-0.293), 167 O17 2s ( 0.219), 181 O18 2s ( 0.232),
  261. 299 C29 2s (-0.174),
  262.  
  263. 38 -0.8688 0.0000 8 C1 2pz (-0.213), 16 C2 2s (-0.269), 30 C3 2s ( 0.284), 50 C4 2pz ( 0.231),
  264. 58 C5 2s (-0.256), 72 C6 2s ( 0.289), 85 H7 1s (-0.148), 90 H8 1s ( 0.152),
  265. 100 H10 1s ( 0.152),
  266.  
  267. 39 -0.8520 0.0000 199 C19 2py (-0.160), 201 C19 2pz ( 0.168), 209 C20 2s ( 0.243), 223 C21 2s (-0.275),
  268. 237 C22 2s (-0.271), 256 C24 2s ( 0.292), 281 C26 2pz (-0.162), 288 H27 1s (-0.146),
  269. 293 H28 1s ( 0.148),
  270.  
  271. 40 -0.8246 0.0000 44 C4 2s ( 0.163), 72 C6 2s (-0.166), 106 C11 2s (-0.181), 134 N14 2py (-0.228),
  272. 143 H15 1s ( 0.217), 150 S16 3s (-0.327), 167 O17 2s ( 0.236), 181 O18 2s ( 0.295),
  273. 187 O18 2pz (-0.202),
  274.  
  275. 41 -0.8020 0.0000 195 C19 2s (-0.293), 215 C20 2pz ( 0.220), 227 C21 2py ( 0.206), 241 C22 2py (-0.188),
  276. 262 C24 2pz (-0.191), 275 C26 2s (-0.305), 288 H27 1s ( 0.164), 293 H28 1s ( 0.157),
  277.  
  278. 42 -0.7668 0.0000 6 C1 2py (-0.287), 22 C2 2pz (-0.217), 30 C3 2s (-0.164), 36 C3 2pz (-0.172),
  279. 58 C5 2s (-0.166), 64 C5 2pz ( 0.154), 78 C6 2pz ( 0.202), 90 H8 1s (-0.211),
  280. 95 H9 1s (-0.209), 299 C29 2s (-0.271), 303 C29 2py ( 0.169), 313 N30 2s ( 0.184),
  281.  
  282. 43 -0.7248 0.0000 112 C11 2pz ( 0.204), 119 H12 1s ( 0.188), 134 N14 2py (-0.320), 136 N14 2pz ( 0.173),
  283. 143 H15 1s ( 0.236), 153 S16 3px ( 0.224), 167 O17 2s (-0.301), 171 O17 2py ( 0.168),
  284.  
  285. 44 -0.7040 0.0000 8 C1 2pz ( 0.139), 20 C2 2py ( 0.153), 50 C4 2pz ( 0.139), 110 C11 2py ( 0.174),
  286. 112 C11 2pz ( 0.181), 119 H12 1s ( 0.133), 132 N14 2px ( 0.265), 153 S16 3px (-0.206),
  287. 159 S16 3pz ( 0.149), 171 O17 2py (-0.139), 173 O17 2pz ( 0.168), 181 O18 2s ( 0.246),
  288. 187 O18 2pz (-0.264),
  289.  
  290. 45 -0.6874 0.0000 44 C4 2s ( 0.111), 85 H7 1s ( 0.116), 108 C11 2px (-0.133), 110 C11 2py ( 0.129),
  291. 132 N14 2px ( 0.116), 134 N14 2py (-0.182), 136 N14 2pz (-0.119), 171 O17 2py (-0.193),
  292. 185 O18 2py (-0.156), 211 C20 2px ( 0.125), 213 C20 2py ( 0.202), 229 C21 2pz ( 0.168),
  293. 239 C22 2px (-0.107), 243 C22 2pz (-0.111), 250 H23 1s (-0.209), 269 H25 1s (-0.199),
  294. 275 C26 2s (-0.199), 281 C26 2pz (-0.116), 329 C31 2px ( 0.106), 331 C31 2py ( 0.121),
  295.  
  296. 46 -0.6663 0.0000 159 S16 3pz ( 0.167), 167 O17 2s (-0.171), 169 O17 2px (-0.143), 171 O17 2py ( 0.173),
  297. 181 O18 2s ( 0.167), 187 O18 2pz (-0.176), 199 C19 2py (-0.162), 201 C19 2pz ( 0.193),
  298. 215 C20 2pz (-0.190), 225 C21 2px ( 0.150), 227 C21 2py ( 0.192), 229 C21 2pz ( 0.150),
  299. 241 C22 2py ( 0.148), 250 H23 1s (-0.113), 258 C24 2px (-0.134), 262 C24 2pz (-0.215),
  300. 269 H25 1s (-0.111), 275 C26 2s (-0.120), 279 C26 2py (-0.212), 281 C26 2pz ( 0.116),
  301. 333 C31 2pz ( 0.176), 345 H33 1s ( 0.161),
  302.  
  303. 47 -0.6733 0.0000 2 C1 2s (-0.127), 8 C1 2pz (-0.148), 16 C2 2s ( 0.125), 22 C2 2pz ( 0.189),
  304. 30 C3 2s (-0.131), 44 C4 2s ( 0.247), 50 C4 2pz (-0.128), 58 C5 2s (-0.156),
  305. 64 C5 2pz ( 0.143), 76 C6 2py ( 0.201), 78 C6 2pz (-0.135), 85 H7 1s ( 0.232),
  306. 90 H8 1s (-0.141), 100 H10 1s ( 0.240), 110 C11 2py ( 0.134), 134 N14 2py (-0.185),
  307. 143 H15 1s ( 0.142), 153 S16 3px ( 0.125), 167 O17 2s (-0.134),
  308.  
  309. 48 -0.6603 0.0000 20 C2 2py ( 0.189), 108 C11 2px ( 0.344), 124 H13 1s (-0.299),
  310.  
  311. 49 -0.6453 0.0000 8 C1 2pz (-0.115), 62 C5 2py (-0.129), 76 C6 2py ( 0.130), 112 C11 2pz ( 0.131),
  312. 119 H12 1s ( 0.113), 136 N14 2pz ( 0.189), 159 S16 3pz ( 0.207), 167 O17 2s (-0.161),
  313. 169 O17 2px (-0.207), 171 O17 2py ( 0.159), 181 O18 2s ( 0.184), 185 O18 2py ( 0.187),
  314. 187 O18 2pz (-0.201), 199 C19 2py ( 0.116), 201 C19 2pz (-0.108), 211 C20 2px ( 0.104),
  315. 215 C20 2pz ( 0.135), 227 C21 2py (-0.137), 241 C22 2py (-0.137), 262 C24 2pz ( 0.115),
  316. 281 C26 2pz (-0.146), 331 C31 2py ( 0.116),
  317.  
  318. 50 -0.6366 0.0000 8 C1 2pz (-0.129), 50 C4 2pz (-0.128), 112 C11 2pz ( 0.151), 119 H12 1s ( 0.128),
  319. 136 N14 2pz ( 0.124), 156 S16 3py ( 0.120), 159 S16 3pz (-0.129), 167 O17 2s ( 0.124),
  320. 169 O17 2px ( 0.146), 181 O18 2s (-0.181), 187 O18 2pz ( 0.238), 195 C19 2s (-0.187),
  321. 227 C21 2py ( 0.125), 243 C22 2pz (-0.152), 258 C24 2px (-0.120), 260 C24 2py (-0.197),
  322. 288 H27 1s (-0.205), 293 H28 1s (-0.224),
  323.  
  324. 51 -0.6338 0.0000 36 C3 2pz (-0.127), 62 C5 2py ( 0.143), 90 H8 1s (-0.122), 134 N14 2py ( 0.151),
  325. 159 S16 3pz ( 0.125), 167 O17 2s (-0.150), 169 O17 2px (-0.158), 181 O18 2s ( 0.146),
  326. 187 O18 2pz (-0.218), 195 C19 2s (-0.189), 215 C20 2pz ( 0.152), 243 C22 2pz (-0.190),
  327. 260 C24 2py (-0.169), 269 H25 1s ( 0.123), 288 H27 1s (-0.222), 293 H28 1s (-0.236),
  328.  
  329. 52 -0.6258 0.0000 20 C2 2py ( 0.186), 34 C3 2py (-0.196), 36 C3 2pz ( 0.295), 78 C6 2pz ( 0.164),
  330. 90 H8 1s ( 0.326), 112 C11 2pz (-0.185), 119 H12 1s (-0.169), 173 O17 2pz (-0.190),
  331. 299 C29 2s (-0.167),
  332.  
  333. 53 -0.6118 0.0000 213 C20 2py ( 0.277), 229 C21 2pz (-0.284), 243 C22 2pz (-0.239), 250 H23 1s (-0.254),
  334. 260 C24 2py ( 0.243), 269 H25 1s ( 0.258), 288 H27 1s (-0.215), 293 H28 1s ( 0.213),
  335.  
  336. 54 -0.6210 0.0000 8 C1 2pz ( 0.152), 22 C2 2pz (-0.259), 62 C5 2py (-0.229), 64 C5 2pz (-0.230),
  337. 78 C6 2pz (-0.206), 85 H7 1s (-0.225), 95 H9 1s ( 0.277), 100 H10 1s ( 0.199),
  338. 185 O18 2py ( 0.167),
  339.  
  340. 55 -0.6014 0.0000 171 O17 2py ( 0.223), 173 O17 2pz ( 0.383), 185 O18 2py ( 0.427),
  341.  
  342. 56 -0.5892 0.0000 329 C31 2px (-0.399), 331 C31 2py ( 0.244), 340 H32 1s ( 0.386), 350 H34 1s (-0.333),
  343.  
  344. 57 -0.5618 0.0000 331 C31 2py ( 0.311), 333 C31 2pz (-0.350), 345 H33 1s (-0.413), 350 H34 1s ( 0.243),
  345.  
  346. 58 -0.5666 0.0000 48 C4 2py ( 0.276), 110 C11 2py (-0.244), 313 N30 2s ( 0.404), 317 N30 2py ( 0.445),
  347.  
  348. 59 -0.5532 0.0000 4 C1 2px ( 0.283), 20 C2 2py ( 0.193), 76 C6 2py ( 0.191), 303 C29 2py ( 0.215),
  349. 313 N30 2s (-0.325), 315 N30 2px ( 0.276), 317 N30 2py (-0.344),
  350.  
  351. 60 -0.5296 0.0000 213 C20 2py (-0.181), 229 C21 2pz (-0.177), 239 C22 2px ( 0.158), 241 C22 2py ( 0.184),
  352. 250 H23 1s ( 0.141), 258 C24 2px ( 0.145), 262 C24 2pz ( 0.185), 277 C26 2px (-0.233),
  353. 279 C26 2py (-0.237), 281 C26 2pz (-0.231), 329 C31 2px ( 0.251), 331 C31 2py ( 0.258),
  354. 333 C31 2pz ( 0.210),
  355.  
  356. 61 -0.5384 0.0000 4 C1 2px ( 0.235), 6 C1 2py ( 0.206), 18 C2 2px ( 0.232), 34 C3 2py ( 0.174),
  357. 48 C4 2py (-0.211), 62 C5 2py ( 0.152), 74 C6 2px ( 0.220), 85 H7 1s (-0.134),
  358. 110 C11 2py ( 0.192), 183 O18 2px ( 0.233), 301 C29 2px ( 0.251), 315 N30 2px ( 0.144),
  359. 317 N30 2py ( 0.224),
  360.  
  361. 62 -0.5345 0.0000 8 C1 2pz (-0.231), 22 C2 2pz ( 0.206), 36 C3 2pz (-0.211), 50 C4 2pz ( 0.309),
  362. 64 C5 2pz (-0.241), 78 C6 2pz ( 0.232), 85 H7 1s ( 0.191), 90 H8 1s (-0.254),
  363. 95 H9 1s ( 0.178), 100 H10 1s (-0.249), 136 N14 2pz (-0.161), 169 O17 2px ( 0.166),
  364. 171 O17 2py ( 0.202),
  365.  
  366. 63 -0.5120 0.0000 136 N14 2pz (-0.162), 169 O17 2px ( 0.215), 171 O17 2py ( 0.234), 199 C19 2py ( 0.177),
  367. 201 C19 2pz (-0.196), 213 C20 2py (-0.134), 215 C20 2pz ( 0.136), 227 C21 2py (-0.134),
  368. 229 C21 2pz ( 0.150), 241 C22 2py ( 0.167), 243 C22 2pz (-0.170), 250 H23 1s ( 0.207),
  369. 260 C24 2py ( 0.136), 262 C24 2pz (-0.235), 269 H25 1s (-0.224), 279 C26 2py (-0.215),
  370. 281 C26 2pz ( 0.234), 288 H27 1s (-0.240), 293 H28 1s ( 0.218), 345 H33 1s (-0.156),
  371.  
  372. 64 -0.5172 0.0000 169 O17 2px ( 0.434), 171 O17 2py ( 0.438),
  373.  
  374. 65 -0.5073 0.0000 173 O17 2pz (-0.322), 183 O18 2px ( 0.461), 185 O18 2py ( 0.461),
  375.  
  376. 66 -0.4864 0.0000 173 O17 2pz (-0.486), 183 O18 2px (-0.520), 185 O18 2py ( 0.403),
  377.  
  378. 67 -0.4689 0.0000 211 C20 2px ( 0.151), 225 C21 2px ( 0.156), 239 C22 2px ( 0.268), 241 C22 2py (-0.161),
  379. 258 C24 2px ( 0.247), 260 C24 2py (-0.165), 277 C26 2px ( 0.278), 279 C26 2py (-0.147),
  380. 301 C29 2px (-0.145), 315 N30 2px (-0.170), 329 C31 2px (-0.157), 340 H32 1s ( 0.188),
  381. 350 H34 1s (-0.169),
  382.  
  383. 68 -0.4659 0.0000 305 C29 2pz (-0.467), 319 N30 2pz (-0.553),
  384.  
  385. 69 -0.4651 0.0000 301 C29 2px ( 0.365), 315 N30 2px ( 0.476),
  386.  
  387. 70 -0.4495 0.0000 136 N14 2pz (-0.612), 169 O17 2px (-0.336), 173 O17 2pz ( 0.329),
  388.  
  389. 71 -0.3732 0.0000 18 C2 2px (-0.371), 32 C3 2px (-0.391), 60 C5 2px ( 0.408), 74 C6 2px ( 0.376),
  390.  
  391. 72 -0.3596 0.0000 211 C20 2px (-0.357), 213 C20 2py ( 0.194), 225 C21 2px ( 0.350), 239 C22 2px (-0.342),
  392. 241 C22 2py ( 0.196), 258 C24 2px ( 0.354), 260 C24 2py (-0.206),
  393.  
  394. 73 -0.6539 0.0000 150 S16 3s (-0.269), 156 S16 3py (-0.377), 159 S16 3pz (-0.236), 171 O17 2py ( 0.210),
  395. 195 C19 2s (-0.350), 199 C19 2py ( 0.308), 201 C19 2pz ( 0.307),
  396.  
  397. 74 -0.4515 0.0000 46 C4 2px (-0.375), 197 C19 2px ( 0.469),
  398.  
  399. 75 -0.3000 0.0000 4 C1 2px ( 0.322), 32 C3 2px (-0.273), 46 C4 2px (-0.348), 60 C5 2px (-0.263),
  400. 197 C19 2px (-0.414), 277 C26 2px ( 0.223),
  401.  
  402. 76 0.0302 0.0000 4 C1 2px ( 0.320), 32 C3 2px (-0.294), 46 C4 2px ( 0.469), 60 C5 2px (-0.253),
  403. 197 C19 2px (-0.338), 211 C20 2px ( 0.280), 225 C21 2px ( 0.301), 277 C26 2px (-0.298),
  404.  
  405. 77 0.2821 0.0000 46 C4 2px ( 0.560), 197 C19 2px ( 0.700),
  406.  
  407. 78 0.4531 0.0000 150 S16 3s (-0.665), 156 S16 3py (-0.651), 159 S16 3pz (-0.393), 195 C19 2s ( 0.509),
  408. 199 C19 2py (-0.741), 201 C19 2pz (-0.609),
  409.  
  410. 79 0.0684 0.0000 16 C2 2s ( 0.313), 30 C3 2s ( 0.336), 85 H7 1s (-0.394), 86 H7 2s (-0.307),
  411. 90 H8 1s (-0.353), 106 C11 2s ( 0.574), 119 H12 1s (-0.401), 120 H12 2s (-0.313),
  412. 143 H15 1s (-0.307), 209 C20 2s ( 0.343), 237 C22 2s ( 0.344), 288 H27 1s (-0.380),
  413. 289 H27 2s (-0.309), 327 C31 2s ( 0.580),
  414.  
  415. 80 0.0827 0.0000 106 C11 2s (-0.567), 327 C31 2s ( 1.025),
  416.  
  417. 81 0.0940 0.0000 72 C6 2s (-0.415), 78 C6 2pz ( 0.490), 85 H7 1s ( 0.598), 86 H7 2s ( 0.464),
  418. 100 H10 1s ( 0.821), 101 H10 2s ( 0.647), 288 H27 1s (-0.463),
  419.  
  420. 82 0.1003 0.0000 16 C2 2s (-0.458), 18 C2 2px ( 0.559), 32 C3 2px (-0.392), 60 C5 2px ( 0.450),
  421. 74 C6 2px (-0.390), 85 H7 1s ( 0.712), 86 H7 2s ( 0.565), 90 H8 1s ( 0.477),
  422. 91 H8 2s ( 0.380),
  423.  
  424. 83 0.1112 0.0000 16 C2 2s ( 0.380), 20 C2 2py ( 0.341), 30 C3 2s ( 0.366), 85 H7 1s (-0.675),
  425. 86 H7 2s (-0.529), 90 H8 1s (-0.491), 91 H8 2s (-0.394), 100 H10 1s ( 0.451),
  426. 101 H10 2s ( 0.362), 143 H15 1s ( 0.552), 144 H15 2s ( 0.425),
  427.  
  428. 84 0.1170 0.0000 85 H7 1s (-0.355), 86 H7 2s (-0.277), 106 C11 2s (-0.253), 211 C20 2px (-0.443),
  429. 225 C21 2px ( 0.418), 239 C22 2px ( 0.397), 241 C22 2py (-0.284), 258 C24 2px (-0.483),
  430. 288 H27 1s (-0.264), 293 H28 1s ( 0.262), 340 H32 1s ( 0.285),
  431.  
  432. 85 0.1215 0.0000 72 C6 2s (-0.483), 100 H10 1s ( 0.927), 101 H10 2s ( 0.725), 237 C22 2s (-0.533),
  433. 243 C22 2pz (-0.519), 288 H27 1s ( 0.965), 289 H27 2s ( 0.758),
  434.  
  435. 86 0.1293 0.0000 106 C11 2s ( 0.639), 124 H13 1s (-1.035), 125 H13 2s (-0.815), 250 H23 1s ( 0.609),
  436. 256 C24 2s (-0.533), 269 H25 1s ( 0.560), 293 H28 1s ( 0.873), 294 H28 2s ( 0.686),
  437. 327 C31 2s ( 0.644), 345 H33 1s (-0.694), 346 H33 2s (-0.560),
  438.  
  439. 87 0.1489 0.0000 85 H7 1s (-0.978), 86 H7 2s (-0.753), 90 H8 1s ( 0.626), 106 C11 2s (-0.701),
  440. 124 H13 1s ( 0.631), 130 N14 2s ( 0.668), 143 H15 1s (-1.207), 144 H15 2s (-0.914),
  441.  
  442. 88 0.1692 0.0000 85 H7 1s ( 0.792), 86 H7 2s ( 0.645), 90 H8 1s (-0.933), 91 H8 2s (-0.698),
  443. 100 H10 1s (-0.808), 101 H10 2s (-0.633), 112 C11 2pz ( 0.596), 119 H12 1s (-0.792),
  444. 120 H12 2s (-0.607), 124 H13 1s ( 1.071), 125 H13 2s ( 0.845), 288 H27 1s ( 0.929),
  445. 289 H27 2s ( 0.705), 350 H34 1s (-0.576),
  446.  
  447. 89 0.1848 0.0000 329 C31 2px (-1.009), 340 H32 1s (-1.844), 341 H32 2s (-1.439), 350 H34 1s ( 1.712),
  448. 351 H34 2s ( 1.340),
  449.  
  450. 90 0.1934 0.0000 95 H9 1s ( 1.395), 96 H9 2s ( 1.052), 100 H10 1s (-0.969), 101 H10 2s (-0.756),
  451.  
  452. 91 0.2100 0.0000 90 H8 1s (-0.742), 124 H13 1s ( 0.814), 229 C21 2pz (-0.638), 250 H23 1s ( 0.904),
  453. 251 H23 2s ( 0.714), 269 H25 1s (-1.225), 270 H25 2s (-0.950), 345 H33 1s (-1.253),
  454. 346 H33 2s (-0.990),
  455.  
  456. 92 0.2046 0.0000 119 H12 1s ( 0.502), 120 H12 2s ( 0.373), 143 H15 1s (-0.414), 250 H23 1s ( 0.456),
  457. 305 C29 2pz ( 0.741), 319 N30 2pz (-0.699), 345 H33 1s (-0.376),
  458.  
  459. 93 0.2213 0.0000 95 H9 1s ( 0.918), 96 H9 2s ( 0.714), 119 H12 1s (-0.580), 345 H33 1s (-0.909),
  460. 346 H33 2s (-0.700), 350 H34 1s ( 0.577),
  461.  
  462. 94 0.2401 0.0000 90 H8 1s ( 1.023), 91 H8 2s ( 0.754), 250 H23 1s (-1.175), 251 H23 2s (-0.865),
  463. 269 H25 1s (-1.413), 270 H25 2s (-1.082), 288 H27 1s ( 0.804), 293 H28 1s ( 1.400),
  464. 294 H28 2s ( 1.045),
  465.  
  466. 95 0.2512 0.0000 44 C4 2s (-0.354), 95 H9 1s ( 0.573), 96 H9 2s ( 0.427), 108 C11 2px (-0.395),
  467. 124 H13 1s (-0.533), 125 H13 2s (-0.484), 130 N14 2s ( 0.439), 132 N14 2px ( 0.346),
  468. 134 N14 2py ( 0.411), 143 H15 1s ( 0.435), 150 S16 3s (-0.576), 153 S16 3px ( 0.591),
  469. 156 S16 3py ( 0.678), 269 H25 1s (-0.422), 293 H28 1s ( 0.632), 294 H28 2s ( 0.509),
  470. 333 C31 2pz (-0.357), 345 H33 1s ( 0.677), 346 H33 2s ( 0.492), 350 H34 1s (-0.662),
  471. 351 H34 2s (-0.508),
  472.  
  473. 96 0.2560 0.0000 95 H9 1s (-0.682), 96 H9 2s (-0.559), 100 H10 1s ( 0.459), 153 S16 3px ( 0.718),
  474. 156 S16 3py (-0.682), 167 O17 2s (-0.634), 288 H27 1s (-0.509), 293 H28 1s ( 0.451),
  475. 345 H33 1s ( 0.885), 346 H33 2s ( 0.646), 350 H34 1s (-0.604),
  476.  
  477. 97 0.2665 0.0000 90 H8 1s ( 0.705), 95 H9 1s (-1.375), 96 H9 2s (-1.050), 100 H10 1s ( 0.756),
  478. 209 C20 2s ( 0.737), 250 H23 1s (-1.109), 251 H23 2s (-0.838), 288 H27 1s ( 0.867),
  479. 345 H33 1s (-0.829),
  480.  
  481. 98 0.2803 0.0000 90 H8 1s ( 1.112), 91 H8 2s ( 0.877), 119 H12 1s (-1.591), 120 H12 2s (-1.214),
  482. 269 H25 1s ( 1.072), 270 H25 2s ( 0.806), 293 H28 1s (-0.913),
  483.  
  484. 99 0.3039 0.0000 239 C22 2px (-0.549), 258 C24 2px (-0.607), 277 C26 2px ( 0.728), 279 C26 2py (-0.376),
  485. 340 H32 1s (-0.592), 341 H32 2s (-0.587), 350 H34 1s ( 0.375), 351 H34 2s ( 0.420),
  486.  
  487. 100 0.3123 0.0000 90 H8 1s (-0.886), 119 H12 1s ( 1.552), 120 H12 2s ( 1.136), 250 H23 1s (-1.653),
  488. 251 H23 2s (-1.195), 288 H27 1s ( 1.345), 289 H27 2s ( 1.042), 345 H33 1s (-1.034),
  489.  
  490. 101 0.3336 0.0000 2 C1 2s ( 1.120), 16 C2 2s (-0.686), 44 C4 2s ( 1.018), 72 C6 2s (-0.585),
  491. 299 C29 2s (-1.094), 313 N30 2s ( 1.004),
  492.  
  493. 102 0.3448 0.0000 4 C1 2px ( 0.794), 18 C2 2px (-0.459), 74 C6 2px (-0.432), 299 C29 2s (-0.502),
  494. 301 C29 2px (-0.505), 303 C29 2py (-0.509), 313 N30 2s ( 0.502), 315 N30 2px ( 0.495),
  495.  
  496. 103 0.3677 0.0000 95 H9 1s (-0.539), 96 H9 2s (-0.398), 106 C11 2s ( 0.706), 108 C11 2px ( 0.691),
  497. 112 C11 2pz (-0.385), 130 N14 2s (-0.766), 132 N14 2px ( 0.445), 134 N14 2py (-0.428),
  498. 154 S16 4px (-0.519), 223 C21 2s (-0.396), 313 N30 2s ( 0.488),
  499.  
  500. 104 0.3784 0.0000 195 C19 2s (-1.154), 275 C26 2s (-1.878),
  501.  
  502. 105 0.3980 0.0000 44 C4 2s ( 1.275), 110 C11 2py (-0.690), 275 C26 2s (-0.688), 303 C29 2py ( 0.661),
  503. 313 N30 2s (-0.985),
  504.  
  505. 106 0.4106 0.0000 48 C4 2py (-0.425), 108 C11 2px ( 0.469), 110 C11 2py (-0.747), 111 C11 3py (-0.438),
  506. 132 N14 2px ( 0.485), 156 S16 3py ( 0.700), 157 S16 4py ( 0.690), 159 S16 3pz ( 0.530),
  507. 160 S16 4pz ( 0.449), 195 C19 2s (-0.780), 279 C26 2py ( 0.425),
  508.  
  509. 107 0.4047 0.0000 6 C1 2py (-1.020), 299 C29 2s ( 1.130), 303 C29 2py (-0.617),
  510.  
  511. 108 0.4218 0.0000 44 C4 2s (-0.470), 58 C5 2s (-0.558), 95 H9 1s ( 0.521), 110 C11 2py ( 0.541),
  512. 150 S16 3s ( 0.630), 159 S16 3pz ( 0.908), 160 S16 4pz ( 0.934), 181 O18 2s ( 0.637),
  513. 199 C19 2py ( 0.644), 209 C20 2s ( 0.470), 223 C21 2s (-0.604),
  514.  
  515. 109 0.4387 0.0000 8 C1 2pz ( 0.649), 30 C3 2s (-0.618), 44 C4 2s (-0.621), 50 C4 2pz ( 0.855),
  516. 58 C5 2s ( 1.152),
  517.  
  518. 110 0.4535 0.0000 199 C19 2py (-0.575), 201 C19 2pz ( 0.692), 215 C20 2pz ( 0.696), 223 C21 2s ( 1.146),
  519. 237 C22 2s (-0.668), 262 C24 2pz ( 0.915), 275 C26 2s (-0.823), 281 C26 2pz ( 0.767),
  520.  
  521. 111 0.4599 0.0000 44 C4 2s ( 0.898), 48 C4 2py ( 0.703), 64 C5 2pz (-0.636), 195 C19 2s (-1.258),
  522. 256 C24 2s ( 0.683),
  523.  
  524. 112 0.4614 0.0000 16 C2 2s ( 0.565), 119 H12 1s (-0.516), 157 S16 4py ( 0.545), 209 C20 2s (-1.023),
  525. 241 C22 2py (-0.672), 262 C24 2pz (-0.531), 275 C26 2s ( 0.869), 299 C29 2s (-0.599),
  526.  
  527. 113 0.4664 0.0000 16 C2 2s ( 0.432), 34 C3 2py (-0.416), 44 C4 2s (-0.571), 48 C4 2py (-0.662),
  528. 64 C5 2pz ( 0.471), 76 C6 2py (-0.444), 110 C11 2py (-0.396), 119 H12 1s (-0.479),
  529. 120 H12 2s (-0.394), 154 S16 4px (-0.420), 195 C19 2s (-0.482), 256 C24 2s ( 0.762),
  530. 260 C24 2py (-0.402), 281 C26 2pz ( 0.463), 293 H28 1s ( 0.450),
  531.  
  532. 114 0.4707 0.0000 8 C1 2pz ( 0.520), 16 C2 2s (-0.746), 72 C6 2s ( 0.520), 119 H12 1s ( 0.382),
  533. 154 S16 4px ( 0.396), 237 C22 2s (-0.617), 241 C22 2py (-0.500), 243 C22 2pz ( 0.454),
  534. 256 C24 2s ( 0.435), 275 C26 2s ( 0.409), 277 C26 2px (-0.457), 279 C26 2py (-0.574),
  535. 288 H27 1s (-0.650), 289 H27 2s (-0.481), 333 C31 2pz (-0.467), 345 H33 1s ( 0.570),
  536. 346 H33 2s ( 0.575),
  537.  
  538. 115 0.4888 0.0000 2 C1 2s ( 0.825), 58 C5 2s (-0.592), 209 C20 2s (-0.989), 223 C21 2s ( 0.850),
  539. 256 C24 2s (-0.531), 299 C29 2s ( 0.601), 313 N30 2s (-0.541),
  540.  
  541. 116 0.5031 0.0000 2 C1 2s ( 0.481), 6 C1 2py ( 0.463), 72 C6 2s ( 0.894), 150 S16 3s ( 0.619),
  542. 153 S16 3px ( 0.498), 167 O17 2s (-0.599), 237 C22 2s ( 0.515), 250 H23 1s (-0.471),
  543. 269 H25 1s ( 0.561), 288 H27 1s ( 0.479), 303 C29 2py ( 0.537), 313 N30 2s (-0.663),
  544.  
  545. 117 0.5088 0.0000 2 C1 2s ( 1.246), 303 C29 2py ( 1.049), 304 C29 3py ( 0.684), 313 N30 2s (-1.248),
  546.  
  547. 118 0.5238 0.0000 2 C1 2s ( 0.340), 20 C2 2py (-0.257), 30 C3 2s (-0.438), 44 C4 2s (-0.289),
  548. 153 S16 3px (-0.304), 154 S16 4px (-0.302), 167 O17 2s ( 0.304), 303 C29 2py ( 0.316),
  549. 313 N30 2s (-0.321), 329 C31 2px ( 0.332), 340 H32 1s ( 0.249), 341 H32 2s (-0.343),
  550. 350 H34 1s (-0.293), 351 H34 2s ( 0.247),
  551.  
  552. 119 0.5227 0.0000 2 C1 2s ( 0.802), 20 C2 2py (-0.619), 30 C3 2s (-1.116), 303 C29 2py ( 0.664),
  553. 313 N30 2s (-0.749),
  554.  
  555. 120 0.5398 0.0000 16 C2 2s (-0.436), 20 C2 2py ( 0.380), 30 C3 2s ( 0.570), 36 C3 2pz (-0.443),
  556. 44 C4 2s (-0.611), 58 C5 2s (-0.670), 62 C5 2py (-0.646), 63 C5 3py (-0.363),
  557. 72 C6 2s ( 0.704), 76 C6 2py (-0.460), 78 C6 2pz ( 0.360), 90 H8 1s ( 0.488),
  558. 91 H8 2s ( 0.412), 95 H9 1s (-0.549), 100 H10 1s ( 0.403), 110 C11 2py ( 0.433),
  559. 119 H12 1s (-0.541), 120 H12 2s (-0.551), 157 S16 4py ( 0.422), 250 H23 1s ( 0.550),
  560.  
  561. 121 0.5497 0.0000 2 C1 2s ( 0.231), 31 C3 3s (-0.202), 44 C4 2s (-0.210), 48 C4 2py ( 0.237),
  562. 110 C11 2py ( 0.194), 119 H12 1s ( 0.248), 154 S16 4px (-0.220), 209 C20 2s (-0.339),
  563. 210 C20 3s (-0.214), 211 C20 2px (-0.226), 215 C20 2pz (-0.299), 223 C21 2s (-0.272),
  564. 224 C21 3s (-0.203), 239 C22 2px (-0.205), 240 C22 3px (-0.205), 241 C22 2py (-0.314),
  565. 242 C22 3py (-0.273), 251 H23 2s ( 0.237), 262 C24 2pz (-0.383), 269 H25 1s ( 0.196),
  566. 270 H25 2s ( 0.297), 275 C26 2s ( 0.205), 277 C26 2px (-0.257), 279 C26 2py (-0.259),
  567. 281 C26 2pz (-0.384), 293 H28 1s (-0.357), 313 N30 2s (-0.231), 329 C31 2px (-0.319),
  568. 333 C31 2pz (-0.237), 341 H32 2s ( 0.211), 345 H33 1s ( 0.219), 350 H34 1s ( 0.198),
  569.  
  570. 122 0.5602 0.0000 30 C3 2s ( 0.508), 303 C29 2py ( 0.663), 304 C29 3py ( 0.496), 313 N30 2s (-0.866),
  571.  
  572. 123 0.5761 0.0000 2 C1 2s ( 0.312), 4 C1 2px (-0.269), 6 C1 2py ( 0.418), 37 C3 3pz ( 0.288),
  573. 44 C4 2s ( 0.359), 72 C6 2s ( 0.436), 78 C6 2pz ( 0.291), 79 C6 3pz ( 0.309),
  574. 91 H8 2s (-0.297), 95 H9 1s (-0.273), 100 H10 1s ( 0.266), 101 H10 2s ( 0.248),
  575. 215 C20 2pz ( 0.246), 237 C22 2s (-0.491), 256 C24 2s ( 0.331), 279 C26 2py (-0.342),
  576. 301 C29 2px (-0.265), 303 C29 2py ( 0.423), 304 C29 3py ( 0.303), 313 N30 2s (-0.424),
  577.  
  578. 124 0.5860 0.0000 2 C1 2s (-0.494), 8 C1 2pz ( 0.525), 16 C2 2s (-0.385), 58 C5 2s ( 0.451),
  579. 76 C6 2py ( 0.555), 237 C22 2s ( 0.606), 243 C22 2pz (-0.329), 279 C26 2py ( 0.356),
  580. 303 C29 2py (-0.368), 304 C29 3py (-0.341), 313 N30 2s ( 0.440),
  581.  
  582. 125 0.5941 0.0000 16 C2 2s ( 0.326), 20 C2 2py (-0.322), 34 C3 2py (-0.376), 62 C5 2py ( 0.299),
  583. 72 C6 2s (-0.312), 76 C6 2py ( 0.266), 95 H9 1s ( 0.385), 96 H9 2s ( 0.341),
  584. 125 H13 2s ( 0.323), 209 C20 2s (-0.454), 262 C24 2pz ( 0.303), 275 C26 2s (-0.524),
  585. 328 C31 3s (-0.403), 346 H33 2s ( 0.320),
  586.  
  587. 126 0.5977 0.0000 2 C1 2s ( 0.712), 8 C1 2pz (-0.483), 58 C5 2s (-0.544), 62 C5 2py (-0.633),
  588. 72 C6 2s ( 0.402), 76 C6 2py (-0.752), 77 C6 3py (-0.378), 150 S16 3s (-0.530),
  589. 209 C20 2s (-0.441), 237 C22 2s ( 0.462), 275 C26 2s (-0.408), 303 C29 2py ( 0.507),
  590. 313 N30 2s (-0.421),
  591.  
  592. 127 0.6065 0.0000 2 C1 2s (-0.753), 34 C3 2py ( 0.385), 44 C4 2s ( 0.518), 195 C19 2s ( 0.563),
  593. 223 C21 2s (-0.661), 256 C24 2s ( 0.579), 275 C26 2s (-0.712), 303 C29 2py (-0.617),
  594. 313 N30 2s ( 0.641), 328 C31 3s (-0.412),
  595.  
  596. 128 0.6138 0.0000 6 C1 2py ( 0.507), 16 C2 2s ( 0.826), 20 C2 2py (-0.699), 21 C2 3py (-0.529),
  597. 30 C3 2s (-0.606), 34 C3 2py (-0.648), 44 C4 2s ( 0.557), 50 C4 2pz (-0.444),
  598. 85 H7 1s ( 0.471), 256 C24 2s ( 0.426), 303 C29 2py ( 0.418),
  599.  
  600. 129 0.6221 0.0000 2 C1 2s ( 0.341), 8 C1 2pz ( 0.384), 22 C2 2pz ( 0.394), 30 C3 2s ( 0.271),
  601. 50 C4 2pz (-0.391), 143 H15 1s ( 0.288), 144 H15 2s ( 0.320), 150 S16 3s ( 0.431),
  602. 157 S16 4py ( 0.296), 164 S16 3d1+(-0.326), 181 O18 2s (-0.320), 188 O18 3pz (-0.375),
  603. 223 C21 2s (-0.296), 275 C26 2s (-0.529), 328 C31 3s (-0.400),
  604.  
  605. 130 0.6308 0.0000 6 C1 2py ( 0.615), 303 C29 2py ( 0.821), 304 C29 3py ( 0.521), 313 N30 2s (-0.973),
  606.  
  607. 131 0.6365 0.0000 303 C29 2py ( 0.741), 313 N30 2s (-0.946),
  608.  
  609. 132 0.6429 0.0000 8 C1 2pz (-0.505), 16 C2 2s ( 0.482), 22 C2 2pz (-0.328), 30 C3 2s (-0.306),
  610. 36 C3 2pz ( 0.297), 44 C4 2s ( 0.340), 95 H9 1s (-0.402), 96 H9 2s (-0.305),
  611. 120 H12 2s (-0.462), 150 S16 3s ( 0.300), 199 C19 2py ( 0.273), 209 C20 2s (-0.305),
  612. 215 C20 2pz (-0.315), 227 C21 2py ( 0.313), 237 C22 2s ( 0.545), 243 C22 2pz (-0.410),
  613. 244 C22 3pz (-0.369), 256 C24 2s (-0.394), 288 H27 1s ( 0.428), 289 H27 2s ( 0.469),
  614. 303 C29 2py ( 0.371), 304 C29 3py ( 0.279), 313 N30 2s (-0.401),
  615.  
  616. 133 0.6487 0.0000 2 C1 2s ( 0.658), 58 C5 2s ( 0.352), 144 H15 2s (-0.353), 150 S16 3s ( 0.594),
  617. 164 S16 3d1+( 0.339), 188 O18 3pz (-0.350), 223 C21 2s (-0.416), 256 C24 2s ( 0.364),
  618. 303 C29 2py ( 0.551), 313 N30 2s (-0.561),
  619.  
  620. 134 0.6510 0.0000 195 C19 2s ( 0.422), 269 H25 1s (-0.457), 270 H25 2s (-0.425), 279 C26 2py ( 0.394),
  621. 293 H28 1s ( 0.428), 303 C29 2py ( 0.577), 304 C29 3py ( 0.476), 313 N30 2s (-0.773),
  622.  
  623. 135 0.6620 0.0000 2 C1 2s (-0.319), 8 C1 2pz (-0.282), 33 C3 3px (-0.226), 48 C4 2py ( 0.254),
  624. 100 H10 1s ( 0.227), 130 N14 2s (-0.258), 150 S16 3s (-0.301), 153 S16 3px (-0.285),
  625. 172 O17 3py ( 0.402), 241 C22 2py (-0.248), 242 C22 3py (-0.283), 279 C26 2py (-0.318),
  626. 280 C26 3py (-0.261), 288 H27 1s (-0.221), 303 C29 2py (-0.289), 305 C29 2pz ( 0.207),
  627. 313 N30 2s ( 0.329), 327 C31 2s ( 0.219),
  628.  
  629. 136 0.6652 0.0000 2 C1 2s ( 0.506), 58 C5 2s ( 0.603), 62 C5 2py ( 0.437), 72 C6 2s (-0.797),
  630. 78 C6 2pz (-0.530), 100 H10 1s (-0.466), 101 H10 2s (-0.429), 239 C22 2px ( 0.431),
  631. 241 C22 2py ( 0.503), 262 C24 2pz (-0.445), 279 C26 2py ( 0.511), 281 C26 2pz (-0.492),
  632.  
  633. 137 0.6802 0.0000 2 C1 2s (-0.623), 16 C2 2s ( 0.409), 30 C3 2s (-0.562), 36 C3 2pz ( 0.440),
  634. 37 C3 3pz ( 0.316), 44 C4 2s ( 0.358), 48 C4 2py ( 0.518), 58 C5 2s (-0.438),
  635. 62 C5 2py (-0.441), 72 C6 2s ( 0.405), 86 H7 2s ( 0.357), 90 H8 1s (-0.404),
  636. 91 H8 2s (-0.378), 95 H9 1s (-0.543), 96 H9 2s (-0.472), 100 H10 1s ( 0.398),
  637. 101 H10 2s ( 0.440), 143 H15 1s ( 0.458), 144 H15 2s ( 0.571), 199 C19 2py (-0.418),
  638. 215 C20 2pz ( 0.403), 227 C21 2py (-0.368), 228 C21 3py (-0.312), 241 C22 2py ( 0.392),
  639. 279 C26 2py ( 0.351), 281 C26 2pz (-0.343), 299 C29 2s (-0.391), 303 C29 2py (-0.469),
  640. 313 N30 2s ( 0.615), 345 H33 1s (-0.313),
  641.  
  642. 138 0.6850 0.0000 34 C3 2py ( 0.338), 50 C4 2pz ( 0.528), 58 C5 2s ( 0.345), 64 C5 2pz ( 0.371),
  643. 65 C5 3pz ( 0.314), 299 C29 2s ( 0.382), 303 C29 2py ( 0.415), 304 C29 3py ( 0.366),
  644. 313 N30 2s (-0.617), 318 N30 3py ( 0.324),
  645.  
  646. 139 0.6885 0.0000 2 C1 2s ( 0.611), 16 C2 2s (-0.411), 19 C2 3px (-0.350), 20 C2 2py ( 0.350),
  647. 30 C3 2s ( 0.502), 36 C3 2pz (-0.458), 37 C3 3pz (-0.324), 44 C4 2s (-0.536),
  648. 48 C4 2py (-0.338), 58 C5 2s ( 0.366), 62 C5 2py ( 0.319), 64 C5 2pz ( 0.329),
  649. 72 C6 2s (-0.431), 78 C6 2pz (-0.349), 85 H7 1s (-0.510), 86 H7 2s (-0.504),
  650. 90 H8 1s ( 0.450), 91 H8 2s ( 0.493), 95 H9 1s ( 0.579), 96 H9 2s ( 0.541),
  651. 101 H10 2s (-0.327), 150 S16 3s ( 0.349), 159 S16 3pz ( 0.309), 160 S16 4pz ( 0.361),
  652. 209 C20 2s (-0.343), 251 H23 2s (-0.350), 256 C24 2s ( 0.339), 281 C26 2pz ( 0.427),
  653. 313 N30 2s (-0.357),
  654.  
  655. 140 0.6955 0.0000 90 H8 1s ( 0.582), 109 C11 3px (-0.545), 124 H13 1s (-0.870), 125 H13 2s (-1.008),
  656. 269 H25 1s (-0.522),
  657.  
  658. 141 0.7088 0.0000 19 C2 3px ( 0.259), 58 C5 2s (-0.270), 85 H7 1s ( 0.325), 95 H9 1s (-0.250),
  659. 96 H9 2s (-0.276), 106 C11 2s (-0.286), 107 C11 3s (-0.272), 156 S16 3py ( 0.277),
  660. 157 S16 4py ( 0.271), 199 C19 2py ( 0.494), 201 C19 2pz (-0.292), 215 C20 2pz (-0.443),
  661. 216 C20 3pz (-0.398), 223 C21 2s (-0.282), 227 C21 2py ( 0.345), 228 C21 3py ( 0.287),
  662. 241 C22 2py (-0.274), 250 H23 1s ( 0.265), 256 C24 2s ( 0.252), 257 C24 3s ( 0.251),
  663. 270 H25 2s (-0.357), 279 C26 2py (-0.257), 293 H28 1s (-0.355),
  664.  
  665. 142 0.7172 0.0000 17 C2 3s (-0.267), 35 C3 3py (-0.244), 50 C4 2pz (-0.384), 51 C4 3pz (-0.263),
  666. 64 C5 2pz (-0.327), 77 C6 3py ( 0.244), 85 H7 1s ( 0.455), 86 H7 2s ( 0.254),
  667. 95 H9 1s (-0.283), 100 H10 1s (-0.354), 101 H10 2s (-0.318), 111 C11 3py ( 0.337),
  668. 124 H13 1s ( 0.329), 125 H13 2s ( 0.340), 144 H15 2s ( 0.229), 209 C20 2s ( 0.261),
  669. 223 C21 2s ( 0.357), 237 C22 2s (-0.345), 256 C24 2s (-0.415), 260 C24 2py ( 0.353),
  670. 261 C24 3py ( 0.317), 277 C26 2px (-0.227), 281 C26 2pz (-0.283), 293 H28 1s (-0.376),
  671. 294 H28 2s (-0.318), 313 N30 2s ( 0.274), 334 C31 3pz (-0.259), 340 H32 1s ( 0.245),
  672. 341 H32 2s ( 0.236),
  673.  
  674. 143 0.7286 0.0000 8 C1 2pz ( 0.546), 34 C3 2py (-0.683), 50 C4 2pz (-1.070), 64 C5 2pz (-0.625),
  675. 85 H7 1s ( 0.718), 86 H7 2s ( 0.544), 100 H10 1s (-0.608), 119 H12 1s (-0.739),
  676. 120 H12 2s (-0.745),
  677.  
  678. 144 0.7373 0.0000 2 C1 2s ( 0.230), 22 C2 2pz ( 0.236), 30 C3 2s ( 0.298), 44 C4 2s (-0.279),
  679. 85 H7 1s (-0.239), 109 C11 3px ( 0.238), 124 H13 1s ( 0.284), 125 H13 2s ( 0.264),
  680. 151 S16 4s ( 0.263), 199 C19 2py ( 0.380), 213 C20 2py (-0.327), 214 C20 3py (-0.312),
  681. 229 C21 2pz (-0.365), 230 C21 3pz (-0.247), 241 C22 2py (-0.253), 250 H23 1s (-0.418),
  682. 251 H23 2s (-0.426), 269 H25 1s (-0.456), 270 H25 2s (-0.377), 289 H27 2s ( 0.267),
  683. 334 C31 3pz (-0.316),
  684.  
  685. 145 0.7458 0.0000 85 H7 1s (-0.292), 95 H9 1s ( 0.289), 106 C11 2s ( 0.353), 107 C11 3s ( 0.364),
  686. 109 C11 3px (-0.350), 120 H12 2s (-0.284), 124 H13 1s (-0.500), 125 H13 2s (-0.431),
  687. 144 H15 2s ( 0.257), 150 S16 3s (-0.315), 223 C21 2s ( 0.324), 244 C22 3pz ( 0.273),
  688. 250 H23 1s ( 0.269), 288 H27 1s (-0.367), 293 H28 1s (-0.362), 294 H28 2s (-0.463),
  689. 313 N30 2s (-0.272), 346 H33 2s (-0.286), 351 H34 2s ( 0.326),
  690.  
  691. 146 0.7495 0.0000 2 C1 2s (-0.382), 30 C3 2s (-0.377), 100 H10 1s ( 0.387), 124 H13 1s ( 0.620),
  692. 125 H13 2s ( 0.585), 144 H15 2s (-0.502), 150 S16 3s ( 0.385), 269 H25 1s (-0.384),
  693. 293 H28 1s (-0.724), 294 H28 2s (-0.628), 351 H34 2s ( 0.377),
  694.  
  695. 147 0.7514 0.0000 100 H10 1s ( 0.467), 195 C19 2s ( 0.505), 209 C20 2s (-0.646), 223 C21 2s (-0.505),
  696. 229 C21 2pz (-0.504), 237 C22 2s ( 0.615), 241 C22 2py ( 0.518), 243 C22 2pz (-0.580),
  697. 244 C22 3pz (-0.511), 256 C24 2s ( 0.499), 260 C24 2py (-0.413), 269 H25 1s (-0.648),
  698. 270 H25 2s (-0.574), 277 C26 2px ( 0.416), 279 C26 2py ( 0.728), 288 H27 1s ( 0.824),
  699. 289 H27 2s ( 0.782),
  700.  
  701. 148 0.7649 0.0000 199 C19 2py (-0.402), 201 C19 2pz ( 0.502), 215 C20 2pz ( 0.440), 261 C24 3py (-0.368),
  702. 293 H28 1s ( 0.472), 332 C31 3py (-0.512), 334 C31 3pz ( 0.389), 340 H32 1s ( 0.418),
  703. 345 H33 1s (-0.719), 346 H33 2s (-0.617), 350 H34 1s ( 0.504), 351 H34 2s ( 0.394),
  704.  
  705. 149 0.7718 0.0000 78 C6 2pz ( 0.379), 85 H7 1s (-0.443), 100 H10 1s ( 0.503), 150 S16 3s (-0.494),
  706. 170 O17 3px (-0.493), 213 C20 2py ( 0.506), 239 C22 2px ( 0.429), 241 C22 2py ( 0.587),
  707. 250 H23 1s ( 0.725), 251 H23 2s ( 0.756), 262 C24 2pz (-0.614), 279 C26 2py ( 0.521),
  708. 280 C26 3py ( 0.387), 281 C26 2pz (-0.605), 282 C26 3pz (-0.434), 293 H28 1s (-0.408),
  709. 345 H33 1s (-0.404), 346 H33 2s (-0.413), 350 H34 1s ( 0.420), 351 H34 2s ( 0.397),
  710.  
  711. 150 0.7828 0.0000 8 C1 2pz (-0.537), 22 C2 2pz (-0.424), 34 C3 2py ( 0.477), 50 C4 2pz ( 0.495),
  712. 62 C5 2py (-0.480), 63 C5 3py (-0.420), 76 C6 2py (-0.509), 95 H9 1s (-0.519),
  713. 96 H9 2s (-0.485), 112 C11 2pz (-0.381), 113 C11 3pz (-0.503), 119 H12 1s ( 0.730),
  714. 120 H12 2s ( 0.586), 209 C20 2s (-0.389), 345 H33 1s (-0.384),
  715.  
  716. 151 0.7903 0.0000 20 C2 2py (-0.458), 21 C2 3py (-0.369), 34 C3 2py (-0.435), 85 H7 1s ( 0.472),
  717. 86 H7 2s ( 0.366), 90 H8 1s (-0.381), 91 H8 2s (-0.381), 106 C11 2s ( 0.469),
  718. 119 H12 1s (-0.434), 269 H25 1s (-0.569), 270 H25 2s (-0.438), 299 C29 2s (-0.680),
  719. 313 N30 2s ( 0.465), 317 N30 2py (-0.371), 330 C31 3px (-0.431), 340 H32 1s (-0.553),
  720. 341 H32 2s (-0.524), 350 H34 1s ( 0.577), 351 H34 2s ( 0.471),
  721.  
  722. 152 0.7981 0.0000 8 C1 2pz ( 0.477), 62 C5 2py ( 0.425), 63 C5 3py ( 0.367), 76 C6 2py ( 0.426),
  723. 100 H10 1s (-0.439), 113 C11 3pz ( 0.413), 119 H12 1s (-0.692), 120 H12 2s (-0.494),
  724. 124 H13 1s ( 0.447), 125 H13 2s ( 0.358), 170 O17 3px ( 0.381), 199 C19 2py (-0.430),
  725. 227 C21 2py (-0.439), 250 H23 1s ( 0.605), 251 H23 2s ( 0.552), 262 C24 2pz (-0.464),
  726. 281 C26 2pz (-0.492), 299 C29 2s ( 0.362), 332 C31 3py (-0.444), 340 H32 1s ( 0.395),
  727. 345 H33 1s (-0.547), 346 H33 2s (-0.549), 350 H34 1s ( 0.540), 351 H34 2s ( 0.444),
  728.  
  729. 153 0.8037 0.0000 293 H28 1s ( 0.536), 330 C31 3px (-0.529), 334 C31 3pz ( 0.669), 340 H32 1s (-0.982),
  730. 341 H32 2s (-0.898), 350 H34 1s ( 0.929), 351 H34 2s ( 0.743),
  731.  
  732. 154 0.8124 0.0000 150 S16 3s ( 0.933), 151 S16 4s ( 0.580), 340 H32 1s ( 0.599),
  733.  
  734. 155 0.8205 0.0000 85 H7 1s (-0.427), 106 C11 2s (-0.390), 109 C11 3px ( 0.459), 124 H13 1s ( 0.671),
  735. 125 H13 2s ( 0.345), 165 S16 3d2+(-0.345), 213 C20 2py (-0.424), 229 C21 2pz (-0.446),
  736. 237 C22 2s ( 0.379), 250 H23 1s (-0.670), 251 H23 2s (-0.551), 269 H25 1s (-0.548),
  737. 270 H25 2s (-0.393), 279 C26 2py ( 0.355), 288 H27 1s ( 0.429), 289 H27 2s ( 0.403),
  738. 293 H28 1s ( 0.352), 294 H28 2s ( 0.337), 299 C29 2s ( 0.475), 330 C31 3px ( 0.392),
  739. 350 H34 1s (-0.444), 351 H34 2s (-0.432),
  740.  
  741. 156 0.8283 0.0000 95 H9 1s (-1.011), 96 H9 2s (-0.775), 160 S16 4pz (-0.515), 288 H27 1s (-0.671),
  742. 299 C29 2s ( 0.541), 340 H32 1s (-0.585), 346 H33 2s ( 0.520),
  743.  
  744. 157 0.8506 0.0000 95 H9 1s ( 0.596), 96 H9 2s ( 0.605), 227 C21 2py ( 0.560), 269 H25 1s (-1.037),
  745. 270 H25 2s (-0.853), 288 H27 1s (-0.643),
  746.  
  747. 158 0.8466 0.0000 36 C3 2pz (-0.627), 37 C3 3pz (-0.753), 90 H8 1s ( 1.184), 91 H8 2s ( 0.882),
  748. 95 H9 1s ( 0.676), 100 H10 1s ( 0.654),
  749.  
  750. 159 0.8585 0.0000 90 H8 1s (-0.468), 91 H8 2s (-0.391), 195 C19 2s (-0.451), 209 C20 2s (-0.394),
  751. 250 H23 1s ( 0.703), 251 H23 2s ( 0.464), 261 C24 3py (-0.464), 288 H27 1s ( 0.439),
  752. 293 H28 1s ( 0.759), 294 H28 2s ( 0.464), 299 C29 2s ( 0.544), 350 H34 1s (-0.485),
  753. 351 H34 2s (-0.454),
  754.  
  755. 160 0.8727 0.0000 21 C2 3py ( 0.392), 62 C5 2py (-0.291), 72 C6 2s ( 0.300), 85 H7 1s (-0.361),
  756. 95 H9 1s (-0.356), 96 H9 2s (-0.304), 150 S16 3s ( 0.292), 195 C19 2s ( 0.290),
  757. 213 C20 2py (-0.299), 214 C20 3py (-0.393), 229 C21 2pz (-0.288), 230 C21 3pz (-0.295),
  758. 250 H23 1s (-0.508), 251 H23 2s (-0.424), 269 H25 1s (-0.544), 270 H25 2s (-0.442),
  759. 340 H32 1s ( 0.407), 341 H32 2s ( 0.328), 350 H34 1s (-0.302), 351 H34 2s (-0.283),
  760.  
  761. 161 0.8756 0.0000 8 C1 2pz (-0.759), 22 C2 2pz (-0.739), 23 C2 3pz (-0.519), 34 C3 2py ( 0.576),
  762. 50 C4 2pz ( 0.704), 64 C5 2pz ( 0.891), 65 C5 3pz ( 0.573), 76 C6 2py (-0.538),
  763. 78 C6 2pz (-0.475), 85 H7 1s ( 0.622), 86 H7 2s ( 0.466), 95 H9 1s ( 0.926),
  764. 96 H9 2s ( 0.701),
  765.  
  766. 162 0.8906 0.0000 8 C1 2pz (-0.603), 9 C1 3pz (-0.463), 199 C19 2py (-0.395), 201 C19 2pz ( 0.445),
  767. 215 C20 2pz ( 0.574), 227 C21 2py (-0.515), 241 C22 2py ( 0.467), 250 H23 1s (-0.530),
  768. 251 H23 2s (-0.443), 262 C24 2pz (-0.467), 269 H25 1s ( 0.484), 270 H25 2s ( 0.429),
  769. 279 C26 2py ( 0.339), 281 C26 2pz (-0.303), 293 H28 1s (-0.426), 294 H28 2s (-0.341),
  770. 305 C29 2pz ( 0.332), 306 C29 3pz ( 0.362), 320 N30 3pz ( 0.302),
  771.  
  772. 163 0.9035 0.0000 86 H7 2s (-0.384), 90 H8 1s ( 0.738), 91 H8 2s ( 0.746), 100 H10 1s ( 0.423),
  773. 120 H12 2s (-0.451), 143 H15 1s ( 0.632), 144 H15 2s ( 0.488), 269 H25 1s (-0.557),
  774. 270 H25 2s (-0.466),
  775.  
  776. 164 0.9099 0.0000 35 C3 3py (-0.367), 63 C5 3py (-0.342), 85 H7 1s ( 0.396), 95 H9 1s (-0.463),
  777. 100 H10 1s ( 0.474), 101 H10 2s ( 0.396), 106 C11 2s ( 0.350), 108 C11 2px (-0.345),
  778. 109 C11 3px (-0.344), 119 H12 1s (-0.664), 120 H12 2s (-0.498), 124 H13 1s (-0.529),
  779. 143 H15 1s ( 0.445), 144 H15 2s ( 0.365), 250 H23 1s ( 0.364), 251 H23 2s ( 0.355),
  780.  
  781. 165 0.9130 0.0000 95 H9 1s ( 0.529), 113 C11 3pz ( 0.568), 119 H12 1s (-0.745), 120 H12 2s (-0.827),
  782. 124 H13 1s ( 0.895), 125 H13 2s ( 0.556), 150 S16 3s (-0.564), 160 S16 4pz (-0.545),
  783. 201 C19 2pz (-0.508), 215 C20 2pz (-0.586), 227 C21 2py ( 0.460), 250 H23 1s ( 0.728),
  784. 251 H23 2s ( 0.615), 262 C24 2pz ( 0.537), 293 H28 1s ( 0.542),
  785.  
  786. 166 0.9219 0.0000 150 S16 3s ( 0.492), 289 H27 2s ( 0.457), 334 C31 3pz ( 0.475), 345 H33 1s (-0.903),
  787. 346 H33 2s (-0.805), 351 H34 2s ( 0.458),
  788.  
  789. 167 0.9319 0.0000 199 C19 2py ( 0.348), 215 C20 2pz (-0.361), 230 C21 3pz (-0.370), 242 C22 3py (-0.402),
  790. 269 H25 1s (-0.539), 270 H25 2s (-0.416), 329 C31 2px (-0.354), 330 C31 3px (-0.529),
  791. 340 H32 1s (-0.459), 350 H34 1s ( 0.696), 351 H34 2s ( 0.378),
  792.  
  793. 168 0.9373 0.0000 85 H7 1s ( 0.715), 90 H8 1s (-0.793), 91 H8 2s (-0.740), 95 H9 1s ( 1.173),
  794. 96 H9 2s ( 1.042), 119 H12 1s ( 1.050), 120 H12 2s ( 0.816), 288 H27 1s (-0.712),
  795.  
  796. 169 0.9379 0.0000 79 C6 3pz ( 0.325), 90 H8 1s ( 0.339), 91 H8 2s ( 0.461), 95 H9 1s (-0.360),
  797. 96 H9 2s (-0.431), 100 H10 1s ( 0.465), 101 H10 2s ( 0.400), 120 H12 2s (-0.328),
  798. 135 N14 3py ( 0.310), 143 H15 1s ( 0.570), 144 H15 2s ( 0.402), 156 S16 3py ( 0.326),
  799. 157 S16 4py ( 0.467), 159 S16 3pz (-0.378), 160 S16 4pz (-0.583), 174 O17 3pz ( 0.455),
  800. 201 C19 2pz ( 0.504), 215 C20 2pz ( 0.307), 237 C22 2s ( 0.374), 256 C24 2s ( 0.303),
  801. 269 H25 1s (-0.301), 288 H27 1s (-0.355), 289 H27 2s (-0.327), 332 C31 3py ( 0.337),
  802. 340 H32 1s (-0.334), 345 H33 1s ( 0.505), 346 H33 2s ( 0.538), 350 H34 1s (-0.465),
  803. 351 H34 2s (-0.319),
  804.  
  805. 170 0.9506 0.0000 19 C2 3px (-0.309), 90 H8 1s ( 0.291), 95 H9 1s ( 0.444), 96 H9 2s ( 0.375),
  806. 119 H12 1s ( 0.506), 120 H12 2s ( 0.401), 124 H13 1s (-0.320), 250 H23 1s (-0.416),
  807. 251 H23 2s (-0.432), 288 H27 1s ( 0.345), 289 H27 2s ( 0.351), 294 H28 2s (-0.312),
  808. 332 C31 3py (-0.343), 345 H33 1s (-0.550), 346 H33 2s (-0.578), 350 H34 1s ( 0.563),
  809. 351 H34 2s ( 0.433),
  810.  
  811. 171 0.9590 0.0000 119 H12 1s (-0.760), 120 H12 2s (-0.646), 230 C21 3pz ( 0.554), 269 H25 1s ( 1.067),
  812. 270 H25 2s ( 1.005), 293 H28 1s (-0.854), 294 H28 2s (-0.720), 334 C31 3pz ( 0.600),
  813. 345 H33 1s (-1.072), 346 H33 2s (-0.598),
  814.  
  815. 172 0.9725 0.0000 95 H9 1s ( 1.208), 96 H9 2s ( 0.930), 100 H10 1s (-0.683),
  816.  
  817. 173 0.9972 0.0000 90 H8 1s (-0.733), 91 H8 2s (-0.720), 106 C11 2s (-0.594), 119 H12 1s ( 1.118),
  818. 120 H12 2s ( 1.054), 230 C21 3pz ( 0.561), 251 H23 2s (-0.565), 269 H25 1s ( 0.802),
  819. 270 H25 2s ( 0.709), 340 H32 1s ( 0.588),
  820.  
  821. 174 1.0107 0.0000 90 H8 1s ( 0.713), 91 H8 2s ( 0.714), 95 H9 1s ( 0.889), 96 H9 2s ( 0.632),
  822. 119 H12 1s (-0.956), 120 H12 2s (-0.735), 135 N14 3py ( 0.593), 143 H15 1s ( 0.972),
  823. 144 H15 2s ( 0.747), 250 H23 1s (-0.562), 251 H23 2s (-0.501),
  824.  
  825. 175 1.0193 0.0000 143 H15 1s ( 0.545), 261 C24 3py ( 0.634), 269 H25 1s ( 1.017), 270 H25 2s ( 0.882),
  826. 293 H28 1s (-0.748), 294 H28 2s (-0.778), 350 H34 1s ( 0.768), 351 H34 2s ( 0.511),
  827.  
  828. 176 1.0270 0.0000 5 C1 3px (-0.427), 19 C2 3px ( 0.275), 49 C4 3py ( 0.388), 65 C5 3pz (-0.274),
  829. 75 C6 3px ( 0.275), 96 H9 2s (-0.308), 100 H10 1s ( 0.313), 106 C11 2s ( 0.325),
  830. 109 C11 3px ( 0.291), 124 H13 1s ( 0.349), 135 N14 3py (-0.391), 143 H15 1s (-0.463),
  831. 153 S16 3px (-0.301), 154 S16 4px (-0.375), 174 O17 3pz ( 0.312), 184 O18 3px ( 0.539),
  832. 269 H25 1s (-0.400), 270 H25 2s (-0.335), 293 H28 1s ( 0.327), 294 H28 2s ( 0.283),
  833. 316 N30 3px ( 0.281),
  834.  
  835. 177 1.0505 0.0000 119 H12 1s ( 0.771), 120 H12 2s ( 0.675), 214 C20 3py (-0.762), 250 H23 1s (-1.304),
  836. 251 H23 2s (-1.204), 288 H27 1s ( 0.813), 289 H27 2s ( 0.862), 345 H33 1s (-0.785),
  837.  
  838. 178 1.0477 0.0000 90 H8 1s ( 1.002), 91 H8 2s ( 0.906), 119 H12 1s (-1.350), 120 H12 2s (-1.137),
  839.  
  840. 179 1.0559 0.0000 2 C1 2s ( 0.546), 3 C1 3s ( 0.450), 6 C1 2py ( 0.320), 21 C2 3py (-0.303),
  841. 30 C3 2s (-0.459), 75 C6 3px ( 0.276), 76 C6 2py (-0.296), 77 C6 3py (-0.316),
  842. 78 C6 2pz ( 0.321), 90 H8 1s (-0.305), 95 H9 1s (-0.284), 100 H10 1s ( 0.427),
  843. 113 C11 3pz (-0.285), 119 H12 1s ( 0.485), 120 H12 2s ( 0.354), 224 C21 3s ( 0.279),
  844. 229 C21 2pz (-0.274), 230 C21 3pz (-0.395), 250 H23 1s (-0.307), 251 H23 2s (-0.289),
  845. 269 H25 1s (-0.392), 289 H27 2s ( 0.287), 299 C29 2s (-0.278), 309 C29 3d0 (-0.310),
  846. 345 H33 1s (-0.429),
  847.  
  848. 180 1.0631 0.0000 2 C1 2s ( 0.661), 3 C1 3s ( 0.529), 30 C3 2s (-0.424), 58 C5 2s (-0.735),
  849. 59 C5 3s (-0.433), 90 H8 1s ( 0.405), 91 H8 2s ( 0.435), 95 H9 1s ( 0.556),
  850. 96 H9 2s ( 0.518), 119 H12 1s (-0.550), 270 H25 2s (-0.384),
  851.  
  852. 181 1.0835 0.0000 250 H23 1s ( 1.006), 251 H23 2s ( 0.815), 288 H27 1s (-0.719), 289 H27 2s (-0.577),
  853.  
  854. 182 1.0858 0.0000 30 C3 2s ( 0.328), 75 C6 3px ( 0.320), 90 H8 1s (-0.407), 150 S16 3s ( 0.426),
  855. 202 C19 3pz ( 0.392), 223 C21 2s ( 0.329), 230 C21 3pz (-0.311), 269 H25 1s (-0.604),
  856. 270 H25 2s (-0.537),
  857.  
  858. 183 1.1013 0.0000 58 C5 2s ( 0.463), 90 H8 1s (-0.580), 91 H8 2s (-0.475), 95 H9 1s (-0.796),
  859. 96 H9 2s (-0.522), 119 H12 1s ( 0.668), 120 H12 2s ( 0.701), 154 S16 4px ( 0.537),
  860. 184 O18 3px (-0.487), 250 H23 1s (-0.922), 251 H23 2s (-0.777), 288 H27 1s ( 0.685),
  861. 289 H27 2s ( 0.542),
  862.  
  863. 184 1.1147 0.0000 90 H8 1s (-0.479), 259 C24 3px ( 0.397), 269 H25 1s ( 0.694), 270 H25 2s ( 0.447),
  864.  
  865. 185 1.1250 0.0000 49 C4 3py (-0.371), 106 C11 2s (-0.446), 143 H15 1s (-0.353), 150 S16 3s (-0.312),
  866. 174 O17 3pz (-0.374), 212 C20 3px ( 0.536), 213 C20 2py ( 0.314), 226 C21 3px ( 0.329),
  867. 228 C21 3py (-0.319), 243 C22 2pz ( 0.358), 250 H23 1s ( 0.619), 251 H23 2s ( 0.562),
  868. 288 H27 1s (-0.477), 289 H27 2s (-0.341),
  869.  
  870. 186 1.1427 0.0000 95 H9 1s (-0.623), 96 H9 2s (-0.549), 100 H10 1s ( 0.326), 119 H12 1s (-0.355),
  871. 124 H13 1s ( 0.410), 150 S16 3s ( 0.326), 184 O18 3px (-0.398), 195 C19 2s (-0.333),
  872. 214 C20 3py ( 0.317), 250 H23 1s ( 0.397), 251 H23 2s ( 0.332), 280 C26 3py (-0.329),
  873. 288 H27 1s (-0.347), 330 C31 3px (-0.313),
  874.  
  875. 187 1.1589 0.0000 44 C4 2s (-0.540), 45 C4 3s (-0.390), 50 C4 2pz (-0.292), 64 C5 2pz (-0.296),
  876. 78 C6 2pz ( 0.286), 90 H8 1s ( 0.300), 91 H8 2s ( 0.314), 95 H9 1s (-0.504),
  877. 110 C11 2py ( 0.300), 119 H12 1s (-0.447), 120 H12 2s (-0.422), 124 H13 1s ( 0.353),
  878. 161 S16 3d2-( 0.316), 195 C19 2s (-0.511), 196 C19 3s (-0.371), 198 C19 3px (-0.317),
  879. 215 C20 2pz (-0.324), 216 C20 3pz (-0.504), 223 C21 2s (-0.411), 224 C21 3s (-0.384),
  880. 237 C22 2s ( 0.286), 238 C22 3s ( 0.277), 250 H23 1s ( 0.472), 251 H23 2s ( 0.452),
  881. 263 C24 3pz (-0.350), 275 C26 2s ( 0.341), 282 C26 3pz (-0.293), 345 H33 1s ( 0.373),
  882.  
  883. 188 1.1703 0.0000 95 H9 1s (-0.557), 305 C29 2pz (-0.588), 306 C29 3pz (-1.031), 320 N30 3pz ( 0.868),
  884.  
  885. 189 1.1790 0.0000 30 C3 2s ( 0.313), 44 C4 2s ( 0.272), 58 C5 2s (-0.433), 90 H8 1s (-0.312),
  886. 91 H8 2s (-0.289), 95 H9 1s ( 0.532), 96 H9 2s ( 0.364), 106 C11 2s (-0.476),
  887. 107 C11 3s (-0.266), 119 H12 1s ( 0.477), 120 H12 2s ( 0.312), 143 H15 1s (-0.343),
  888. 159 S16 3pz ( 0.283), 160 S16 4pz ( 0.339), 186 O18 3py (-0.494), 202 C19 3pz (-0.313),
  889. 278 C26 3px ( 0.410),
  890.  
  891. 190 1.1875 0.0000 209 C20 2s (-0.629), 210 C20 3s (-0.513), 237 C22 2s ( 0.636), 238 C22 3s ( 0.664),
  892. 250 H23 1s ( 0.921), 256 C24 2s (-0.840), 257 C24 3s (-0.917), 269 H25 1s (-0.657),
  893. 288 H27 1s (-0.469), 293 H28 1s ( 0.472), 345 H33 1s ( 0.691),
  894.  
  895. 191 1.2055 0.0000 36 C3 2pz ( 0.353), 37 C3 3pz ( 0.384), 90 H8 1s (-0.488), 91 H8 2s (-0.285),
  896. 109 C11 3px (-0.304), 119 H12 1s ( 0.331), 120 H12 2s ( 0.327), 124 H13 1s (-0.308),
  897. 150 S16 3s (-0.460), 151 S16 4s (-0.473), 156 S16 3py (-0.270), 159 S16 3pz (-0.365),
  898. 160 S16 4pz (-0.399), 161 S16 3d2-(-0.296), 162 S16 3d1-(-0.286), 188 O18 3pz ( 0.347),
  899. 209 C20 2s ( 0.438), 210 C20 3s ( 0.447), 215 C20 2pz (-0.255), 216 C20 3pz (-0.437),
  900. 237 C22 2s ( 0.470), 238 C22 3s ( 0.271), 280 C26 3py ( 0.255), 299 C29 2s (-0.354),
  901. 300 C29 3s (-0.264), 304 C29 3py ( 0.302),
  902.  
  903. 192 1.2166 0.0000 5 C1 3px ( 0.529), 301 C29 2px (-0.471), 302 C29 3px (-0.844), 316 N30 3px ( 0.691),
  904.  
  905. 193 1.2219 0.0000 16 C2 2s ( 0.325), 58 C5 2s ( 0.563), 59 C5 3s ( 0.479), 75 C6 3px (-0.391),
  906. 78 C6 2pz ( 0.359), 79 C6 3pz ( 0.317), 100 H10 1s ( 0.343), 150 S16 3s (-0.438),
  907. 151 S16 4s (-0.356), 156 S16 3py (-0.499), 157 S16 4py (-0.509), 201 C19 2pz (-0.469),
  908. 202 C19 3pz (-0.481), 216 C20 3pz (-0.334), 237 C22 2s ( 0.362), 238 C22 3s ( 0.322),
  909. 250 H23 1s ( 0.316), 310 C29 3d1+(-0.311), 327 C31 2s (-0.293), 328 C31 3s (-0.299),
  910.  
  911. 194 1.2322 0.0000 2 C1 2s ( 0.419), 5 C1 3px (-0.400), 7 C1 3py (-0.517), 22 C2 2pz ( 0.398),
  912. 23 C2 3pz ( 0.395), 30 C3 2s (-0.651), 37 C3 3pz (-0.343), 65 C5 3pz ( 0.355),
  913. 299 C29 2s ( 0.573), 300 C29 3s ( 0.420), 301 C29 2px ( 0.336), 302 C29 3px ( 0.589),
  914. 315 N30 2px (-0.388),
  915.  
  916. 195 1.2352 0.0000 5 C1 3px ( 0.631), 9 C1 3pz ( 0.348), 30 C3 2s (-0.579), 31 C3 3s (-0.318),
  917. 150 S16 3s (-0.391), 151 S16 4s (-0.371), 156 S16 3py (-0.484), 157 S16 4py (-0.547),
  918. 159 S16 3pz (-0.365), 160 S16 4pz (-0.365), 209 C20 2s ( 0.391), 210 C20 3s ( 0.342),
  919. 256 C24 2s ( 0.326), 299 C29 2s ( 0.369), 301 C29 2px (-0.485), 302 C29 3px (-0.395),
  920. 304 C29 3py (-0.482), 317 N30 2py ( 0.344),
  921.  
  922. 196 1.2614 0.0000 2 C1 2s (-0.621), 9 C1 3pz ( 0.377), 16 C2 2s (-0.463), 17 C2 3s (-0.375),
  923. 30 C3 2s (-0.311), 33 C3 3px (-0.473), 36 C3 2pz ( 0.559), 37 C3 3pz ( 0.532),
  924. 44 C4 2s ( 0.468), 48 C4 2py ( 0.377), 49 C4 3py ( 0.364), 58 C5 2s ( 0.618),
  925. 59 C5 3s ( 0.479), 77 C6 3py ( 0.345), 78 C6 2pz ( 0.493), 79 C6 3pz ( 0.439),
  926. 90 H8 1s (-0.565), 100 H10 1s ( 0.399), 119 H12 1s ( 0.474), 120 H12 2s ( 0.372),
  927. 124 H13 1s (-0.388), 198 C19 3px (-0.314), 209 C20 2s ( 0.322), 256 C24 2s ( 0.329),
  928. 293 H28 1s (-0.389),
  929.  
  930. 197 1.2735 0.0000 22 C2 2pz ( 0.628), 23 C2 3pz ( 0.595), 30 C3 2s (-0.452), 31 C3 3s (-0.445),
  931. 48 C4 2py (-0.538), 49 C4 3py (-0.486), 64 C5 2pz ( 0.544), 65 C5 3pz ( 0.539),
  932. 85 H7 1s (-0.562), 90 H8 1s ( 0.431), 95 H9 1s ( 0.702), 110 C11 2py (-0.570),
  933. 111 C11 3py (-0.598), 153 S16 3px ( 0.592), 154 S16 4px ( 0.515), 156 S16 3py ( 0.847),
  934. 157 S16 4py ( 0.686), 159 S16 3pz ( 0.487), 160 S16 4pz ( 0.483), 186 O18 3py (-0.592),
  935. 199 C19 2py ( 0.429), 209 C20 2s (-0.456), 293 H28 1s ( 0.433),
  936.  
  937. 198 1.2800 0.0000 150 S16 3s ( 0.727), 156 S16 3py ( 0.970), 157 S16 4py ( 0.881), 159 S16 3pz ( 0.620),
  938. 195 C19 2s (-1.194), 196 C19 3s (-0.744), 288 H27 1s (-0.609),
  939.  
  940. 199 1.2968 0.0000 36 C3 2pz ( 0.441), 90 H8 1s (-0.443), 223 C21 2s (-0.764), 243 C22 2pz (-0.532),
  941. 244 C22 3pz (-0.450), 276 C26 3s ( 0.427), 288 H27 1s ( 0.550), 327 C31 2s ( 0.705),
  942. 328 C31 3s ( 0.852), 340 H32 1s (-0.528), 345 H33 1s (-0.508),
  943.  
  944. 200 1.3064 0.0000 2 C1 2s ( 0.837), 16 C2 2s ( 0.667), 22 C2 2pz ( 0.634), 23 C2 3pz ( 0.607),
  945. 44 C4 2s (-0.820), 269 H25 1s (-0.642), 275 C26 2s (-1.212), 276 C26 3s (-0.753),
  946. 327 C31 2s ( 0.690), 328 C31 3s ( 0.617),
  947.  
  948. 201 1.3152 0.0000 213 C20 2py (-0.883), 214 C20 3py (-0.860), 243 C22 2pz (-0.498), 250 H23 1s (-0.982),
  949. 260 C24 2py (-0.671), 261 C24 3py (-0.632), 275 C26 2s ( 0.798), 276 C26 3s ( 0.792),
  950. 293 H28 1s ( 0.736),
  951.  
  952. 202 1.3217 0.0000 2 C1 2s ( 0.899), 16 C2 2s ( 0.841), 17 C2 3s ( 0.586), 36 C3 2pz (-0.666),
  953. 37 C3 3pz (-0.554), 44 C4 2s (-0.728), 64 C5 2pz ( 0.545), 78 C6 2pz (-0.635),
  954. 79 C6 3pz (-0.538), 90 H8 1s ( 0.633), 95 H9 1s ( 0.549), 150 S16 3s (-0.586),
  955. 223 C21 2s (-0.748), 224 C21 3s (-0.609), 275 C26 2s ( 1.034), 276 C26 3s ( 0.661),
  956.  
  957. 203 1.3443 0.0000 36 C3 2pz (-0.519), 37 C3 3pz (-0.541), 64 C5 2pz (-0.496), 90 H8 1s ( 0.598),
  958. 95 H9 1s (-0.685), 156 S16 3py (-0.984), 157 S16 4py (-0.899), 209 C20 2s (-0.754),
  959. 260 C24 2py (-0.495), 275 C26 2s ( 0.989), 276 C26 3s ( 0.686), 293 H28 1s ( 0.590),
  960.  
  961. 204 1.3538 0.0000 2 C1 2s (-0.911), 3 C1 3s (-0.654), 9 C1 3pz (-0.577), 16 C2 2s ( 0.626),
  962. 58 C5 2s ( 0.613), 64 C5 2pz (-0.593), 65 C5 3pz (-0.607), 72 C6 2s (-0.642),
  963. 73 C6 3s (-0.580), 95 H9 1s (-0.670), 275 C26 2s (-1.153), 276 C26 3s (-0.732),
  964. 327 C31 2s ( 0.589),
  965.  
  966. 205 1.3600 0.0000 72 C6 2s (-0.657), 150 S16 3s ( 0.677), 151 S16 4s ( 0.609), 154 S16 4px (-0.628),
  967. 195 C19 2s (-1.067), 213 C20 2py ( 0.641), 215 C20 2pz (-0.621), 216 C20 3pz (-0.641),
  968. 229 C21 2pz ( 0.555), 241 C22 2py (-0.791), 242 C22 3py (-0.780), 243 C22 2pz ( 0.761),
  969. 250 H23 1s ( 0.916), 269 H25 1s ( 0.681), 288 H27 1s (-1.105), 293 H28 1s (-0.661),
  970.  
  971. 206 1.3668 0.0000 2 C1 2s ( 0.781), 3 C1 3s ( 0.850), 30 C3 2s (-0.648), 31 C3 3s (-0.496),
  972. 64 C5 2pz (-0.571), 65 C5 3pz (-0.506), 72 C6 2s (-0.650), 73 C6 3s (-0.442),
  973. 95 H9 1s (-0.720), 156 S16 3py (-0.485), 157 S16 4py (-0.458), 195 C19 2s ( 0.773),
  974. 213 C20 2py (-0.442), 215 C20 2pz ( 0.443), 216 C20 3pz ( 0.538), 250 H23 1s (-0.717),
  975. 260 C24 2py (-0.623), 261 C24 3py (-0.542), 262 C24 2pz ( 0.522), 263 C24 3pz ( 0.504),
  976. 293 H28 1s ( 0.882),
  977.  
  978. 207 1.3812 0.0000 2 C1 2s (-0.468), 16 C2 2s ( 0.782), 17 C2 3s ( 0.448), 31 C3 3s ( 0.440),
  979. 34 C3 2py (-0.528), 35 C3 3py (-0.517), 50 C4 2pz (-0.723), 51 C4 3pz (-0.744),
  980. 64 C5 2pz (-0.860), 65 C5 3pz (-0.747), 72 C6 2s (-0.738), 73 C6 3s (-0.520),
  981. 78 C6 2pz ( 0.469), 95 H9 1s (-0.866), 100 H10 1s ( 0.447), 150 S16 3s ( 0.561),
  982. 159 S16 3pz ( 0.567), 160 S16 4pz ( 0.498), 198 C19 3px ( 0.437), 223 C21 2s (-0.744),
  983. 224 C21 3s (-0.595), 241 C22 2py ( 0.532), 242 C22 3py ( 0.518), 243 C22 2pz (-0.501),
  984. 288 H27 1s ( 0.815), 327 C31 2s (-0.489),
  985.  
  986. 208 1.3855 0.0000 2 C1 2s (-1.110), 3 C1 3s (-0.613), 22 C2 2pz ( 0.770), 23 C2 3pz ( 0.622),
  987. 78 C6 2pz (-0.618), 85 H7 1s (-1.017), 100 H10 1s (-0.762), 299 C29 2s ( 0.761),
  988. 300 C29 3s ( 0.694), 303 C29 2py (-0.862), 304 C29 3py (-0.607),
  989.  
  990. 209 1.3984 0.0000 6 C1 2py ( 0.511), 36 C3 2pz ( 0.570), 37 C3 3pz ( 0.488), 78 C6 2pz ( 0.667),
  991. 79 C6 3pz ( 0.584), 85 H7 1s ( 0.424), 90 H8 1s (-0.632), 100 H10 1s ( 0.605),
  992. 209 C20 2s ( 0.472), 215 C20 2pz ( 0.463), 216 C20 3pz ( 0.568), 227 C21 2py (-0.492),
  993. 228 C21 3py (-0.520), 229 C21 2pz ( 0.565), 230 C21 3pz ( 0.529), 240 C22 3px ( 0.408),
  994. 243 C22 2pz ( 0.639), 244 C22 3pz ( 0.642), 269 H25 1s ( 0.794), 288 H27 1s (-0.639),
  995. 303 C29 2py ( 0.657), 313 N30 2s (-0.459),
  996.  
  997. 210 1.4079 0.0000 2 C1 2s (-0.534), 3 C1 3s (-0.441), 30 C3 2s ( 0.704), 31 C3 3s ( 0.572),
  998. 36 C3 2pz ( 0.570), 37 C3 3pz ( 0.428), 44 C4 2s (-0.507), 90 H8 1s (-0.800),
  999. 110 C11 2py ( 0.407), 156 S16 3py (-0.466), 157 S16 4py (-0.477), 195 C19 2s ( 0.492),
  1000. 250 H23 1s (-0.460), 262 C24 2pz ( 0.478), 263 C24 3pz ( 0.470), 281 C26 2pz ( 0.429),
  1001. 293 H28 1s ( 0.562),
  1002.  
  1003. 211 1.4139 0.0000 2 C1 2s (-0.742), 3 C1 3s (-0.812), 16 C2 2s ( 0.450), 30 C3 2s ( 0.605),
  1004. 62 C5 2py ( 0.590), 63 C5 3py ( 0.639), 85 H7 1s (-0.481), 95 H9 1s ( 0.660),
  1005. 150 S16 3s ( 0.695), 151 S16 4s ( 0.634), 153 S16 3px (-0.768), 154 S16 4px (-0.870),
  1006. 223 C21 2s ( 0.471), 229 C21 2pz (-0.542), 262 C24 2pz ( 0.437), 269 H25 1s (-0.730),
  1007. 293 H28 1s ( 0.521),
  1008.  
  1009. 212 1.4228 0.0000 22 C2 2pz (-0.644), 23 C2 3pz (-0.543), 30 C3 2s ( 0.864), 31 C3 3s ( 0.769),
  1010. 36 C3 2pz ( 0.787), 37 C3 3pz ( 0.585), 44 C4 2s (-0.523), 58 C5 2s (-0.873),
  1011. 64 C5 2pz ( 0.745), 65 C5 3pz ( 0.778), 77 C6 3py (-0.600), 78 C6 2pz (-0.603),
  1012. 85 H7 1s ( 0.600), 90 H8 1s (-1.044), 95 H9 1s ( 0.719), 96 H9 2s ( 0.534),
  1013. 100 H10 1s (-0.541), 137 N14 3pz ( 0.528), 143 H15 1s (-0.612), 153 S16 3px (-0.575),
  1014. 154 S16 4px (-0.523), 156 S16 3py (-0.883), 157 S16 4py (-0.975),
  1015.  
  1016. 213 1.4334 0.0000 48 C4 2py (-0.447), 49 C4 3py (-0.440), 95 H9 1s ( 0.391), 106 C11 2s (-0.529),
  1017. 130 N14 2s (-0.383), 150 S16 3s ( 0.523), 151 S16 4s ( 0.523), 209 C20 2s ( 0.693),
  1018. 210 C20 3s ( 0.470), 215 C20 2pz ( 0.489), 216 C20 3pz ( 0.540), 223 C21 2s (-0.464),
  1019. 226 C21 3px (-0.474), 227 C21 2py (-0.369), 228 C21 3py (-0.469), 237 C22 2s (-0.385),
  1020. 239 C22 2px ( 0.403), 240 C22 3px ( 0.522), 241 C22 2py ( 0.436), 242 C22 3py ( 0.461),
  1021. 262 C24 2pz (-0.524), 263 C24 3pz (-0.619), 279 C26 2py ( 0.403), 280 C26 3py ( 0.399),
  1022.  
  1023. 214 1.4591 0.0000 23 C2 3pz (-0.442), 35 C3 3py ( 0.401), 63 C5 3py (-0.417), 72 C6 2s ( 0.397),
  1024. 78 C6 2pz (-0.537), 79 C6 3pz (-0.480), 100 H10 1s (-0.555), 107 C11 3s (-0.463),
  1025. 110 C11 2py ( 0.410), 130 N14 2s ( 0.770), 131 N14 3s ( 0.395), 134 N14 2py (-0.497),
  1026. 135 N14 3py (-0.517), 143 H15 1s (-0.677), 147 H15 2pz ( 0.476), 150 S16 3s ( 0.463),
  1027. 153 S16 3px (-0.421), 195 C19 2s ( 0.407),
  1028.  
  1029. 215 1.4906 0.0000 30 C3 2s ( 0.537), 34 C3 2py (-0.712), 35 C3 3py (-0.683), 50 C4 2pz (-0.680),
  1030. 51 C4 3pz (-0.626), 64 C5 2pz (-0.543), 65 C5 3pz (-0.410), 78 C6 2pz ( 0.571),
  1031. 79 C6 3pz ( 0.462), 95 H9 1s (-0.418), 100 H10 1s ( 0.472), 106 C11 2s (-0.577),
  1032. 107 C11 3s (-0.602), 108 C11 2px ( 0.467), 109 C11 3px ( 0.421), 124 H13 1s ( 0.810),
  1033. 153 S16 3px ( 0.592), 154 S16 4px ( 0.541), 201 C19 2pz (-0.487), 213 C20 2py ( 0.506),
  1034. 214 C20 3py ( 0.412), 215 C20 2pz (-0.429), 225 C21 2px ( 0.493), 226 C21 3px ( 0.494),
  1035. 250 H23 1s ( 0.618),
  1036.  
  1037. 216 1.4998 0.0000 20 C2 2py ( 0.441), 153 S16 3px ( 0.754), 154 S16 4px ( 0.668), 156 S16 3py (-0.672),
  1038. 157 S16 4py (-0.638), 167 O17 2s (-0.441), 170 O17 3px (-0.387), 201 C19 2pz (-0.478),
  1039. 215 C20 2pz (-0.408), 237 C22 2s ( 0.443), 238 C22 3s ( 0.382),
  1040.  
  1041. 217 1.5145 0.0000 8 C1 2pz ( 0.889), 9 C1 3pz ( 0.931), 16 C2 2s (-0.644), 21 C2 3py (-0.590),
  1042. 44 C4 2s (-0.812), 72 C6 2s ( 0.985), 106 C11 2s ( 0.612), 199 C19 2py (-0.891),
  1043. 200 C19 3py (-0.862), 201 C19 2pz ( 0.900), 202 C19 3pz ( 0.870), 209 C20 2s (-1.174),
  1044. 223 C21 2s ( 1.085),
  1045.  
  1046. 218 1.5177 0.0000 8 C1 2pz ( 0.641), 9 C1 3pz ( 0.682), 72 C6 2s ( 0.743), 73 C6 3s ( 0.486),
  1047. 76 C6 2py ( 0.414), 153 S16 3px ( 0.581), 154 S16 4px ( 0.524), 156 S16 3py (-0.378),
  1048. 157 S16 4py (-0.441), 212 C20 3px (-0.398), 213 C20 2py ( 0.374), 214 C20 3py ( 0.433),
  1049. 250 H23 1s ( 0.378), 278 C26 3px (-0.429), 342 H32 2px ( 0.443), 353 H34 2py (-0.394),
  1050.  
  1051. 219 1.5372 0.0000 8 C1 2pz (-1.001), 9 C1 3pz (-1.070), 16 C2 2s ( 0.930), 17 C2 3s ( 0.629),
  1052. 20 C2 2py ( 0.712), 21 C2 3py ( 0.618), 72 C6 2s (-0.933), 76 C6 2py (-0.828),
  1053. 77 C6 3py (-0.774), 106 C11 2s ( 0.734), 150 S16 3s (-0.611), 153 S16 3px ( 0.962),
  1054. 154 S16 4px ( 0.869), 156 S16 3py ( 0.734), 199 C19 2py (-0.734), 200 C19 3py (-0.651),
  1055. 201 C19 2pz ( 0.715), 202 C19 3pz ( 0.758), 209 C20 2s (-0.965), 223 C21 2s ( 1.128),
  1056.  
  1057. 220 1.5508 0.0000 22 C2 2pz ( 0.596), 44 C4 2s ( 0.729), 45 C4 3s ( 0.592), 58 C5 2s (-0.607),
  1058. 85 H7 1s (-0.642), 130 N14 2s (-0.698), 153 S16 3px (-1.107), 154 S16 4px (-1.009),
  1059. 195 C19 2s ( 0.603), 196 C19 3s ( 0.579), 223 C21 2s (-0.686),
  1060.  
  1061. 221 1.5830 0.0000 106 C11 2s (-0.802), 110 C11 2py ( 0.694), 132 N14 2px (-0.707), 133 N14 3px (-0.818),
  1062. 150 S16 3s ( 0.895), 151 S16 4s ( 0.702), 153 S16 3px (-0.796), 154 S16 4px (-0.703),
  1063. 156 S16 3py (-0.850), 157 S16 4py (-0.738), 195 C19 2s ( 0.970), 201 C19 2pz ( 0.662),
  1064. 202 C19 3pz ( 0.694), 209 C20 2s (-1.311), 210 C20 3s (-0.720),
  1065.  
  1066. 222 1.6226 0.0000 44 C4 2s ( 0.882), 106 C11 2s (-1.494), 107 C11 3s (-1.140), 150 S16 3s ( 1.101),
  1067. 151 S16 4s ( 0.846), 195 C19 2s (-0.828), 237 C22 2s (-0.771), 256 C24 2s ( 0.896),
  1068. 281 C26 2pz ( 0.875), 282 C26 3pz ( 0.898),
  1069.  
  1070. 223 1.6651 0.0000 195 C19 2s (-1.342), 196 C19 3s (-1.148), 223 C21 2s ( 0.795), 237 C22 2s ( 0.712),
  1071. 279 C26 2py ( 0.898), 280 C26 3py ( 0.862),
  1072.  
  1073. 224 1.6618 0.0000 30 C3 2s ( 0.501), 44 C4 2s ( 0.542), 45 C4 3s ( 0.577), 50 C4 2pz (-0.914),
  1074. 51 C4 3pz (-0.902), 58 C5 2s (-0.857), 59 C5 3s (-0.561), 62 C5 2py ( 0.736),
  1075. 63 C5 3py ( 0.538), 95 H9 1s ( 0.584), 106 C11 2s ( 0.986), 107 C11 3s ( 0.782),
  1076. 132 N14 2px ( 0.728), 133 N14 3px ( 0.780), 153 S16 3px ( 0.908), 154 S16 4px ( 0.593),
  1077. 195 C19 2s (-0.586), 199 C19 2py (-0.554), 223 C21 2s ( 0.846), 227 C21 2py (-0.630),
  1078. 228 C21 3py (-0.505), 243 C22 2pz (-0.654), 244 C22 3pz (-0.541), 260 C24 2py ( 0.521),
  1079. 269 H25 1s ( 0.504), 288 H27 1s ( 0.656), 293 H28 1s (-0.542),
  1080.  
  1081. 225 1.6793 0.0000 48 C4 2py (-0.773), 49 C4 3py (-0.641), 110 C11 2py (-0.918), 111 C11 3py (-0.651),
  1082. 130 N14 2s (-0.751), 137 N14 3pz (-0.630), 156 S16 3py ( 0.521), 201 C19 2pz ( 0.679),
  1083. 202 C19 3pz ( 0.685), 211 C20 2px ( 0.530), 256 C24 2s (-1.029), 257 C24 3s (-0.736),
  1084. 279 C26 2py ( 0.734), 280 C26 3py ( 0.760), 282 C26 3pz (-0.614),
  1085.  
  1086. 226 1.7156 0.0000 32 C3 2px ( 0.689), 44 C4 2s (-0.764), 119 H12 1s (-0.765), 150 S16 3s (-1.114),
  1087. 151 S16 4s (-0.795), 156 S16 3py (-0.870), 195 C19 2s (-0.714), 201 C19 2pz (-1.306),
  1088. 202 C19 3pz (-1.218), 209 C20 2s ( 0.846), 215 C20 2pz (-0.798), 216 C20 3pz (-0.654),
  1089. 229 C21 2pz ( 0.917), 230 C21 3pz ( 0.707), 275 C26 2s (-0.908),
  1090.  
  1091. 227 1.7435 0.0000 2 C1 2s ( 0.939), 30 C3 2s (-0.903), 48 C4 2py ( 0.715), 49 C4 3py ( 0.688),
  1092. 50 C4 2pz ( 0.587), 58 C5 2s ( 0.593), 143 H15 1s ( 0.650), 159 S16 3pz ( 0.652),
  1093. 160 S16 4pz ( 0.578), 195 C19 2s (-0.584), 201 C19 2pz (-0.700), 202 C19 3pz (-0.696),
  1094. 209 C20 2s ( 0.590), 299 C29 2s (-1.142), 300 C29 3s (-0.726), 313 N30 2s ( 0.580),
  1095.  
  1096. 228 1.7482 0.0000 4 C1 2px ( 0.511), 5 C1 3px ( 0.431), 18 C2 2px (-0.649), 19 C2 3px (-0.518),
  1097. 30 C3 2s ( 0.772), 31 C3 3s ( 0.417), 44 C4 2s (-0.530), 46 C4 2px ( 0.417),
  1098. 60 C5 2px (-0.438), 195 C19 2s ( 0.483), 196 C19 3s ( 0.414), 197 C19 2px ( 0.434),
  1099. 225 C21 2px (-0.695), 226 C21 3px (-0.568), 239 C22 2px (-0.483), 271 H25 2px ( 0.422),
  1100. 275 C26 2s ( 0.740), 276 C26 3s ( 0.448), 327 C31 2s (-0.697), 328 C31 3s (-0.549),
  1101.  
  1102. 229 1.7645 0.0000 4 C1 2px ( 0.510), 5 C1 3px ( 0.464), 18 C2 2px (-0.415), 30 C3 2s (-0.460),
  1103. 44 C4 2s (-0.414), 50 C4 2pz ( 0.588), 51 C4 3pz ( 0.689), 62 C5 2py (-0.497),
  1104. 63 C5 3py (-0.408), 76 C6 2py (-0.450), 77 C6 3py (-0.406), 159 S16 3pz ( 0.537),
  1105. 199 C19 2py ( 0.786), 200 C19 3py ( 0.658), 213 C20 2py (-0.404), 227 C21 2py ( 0.419),
  1106. 258 C24 2px ( 0.788), 259 C24 3px ( 0.616), 277 C26 2px (-0.417), 281 C26 2pz ( 0.419),
  1107. 282 C26 3pz ( 0.463), 299 C29 2s ( 0.604),
  1108.  
  1109. 230 1.7691 0.0000 44 C4 2s ( 0.710), 60 C5 2px ( 0.588), 106 C11 2s (-0.565), 215 C20 2pz (-0.559),
  1110. 223 C21 2s (-0.577), 239 C22 2px (-0.879), 240 C22 3px (-0.704), 275 C26 2s (-1.037),
  1111. 276 C26 3s (-0.695), 279 C26 2py (-0.524), 280 C26 3py (-0.580), 327 C31 2s ( 1.045),
  1112. 328 C31 3s ( 0.736),
  1113.  
  1114. 231 1.7775 0.0000 2 C1 2s (-1.720), 299 C29 2s ( 2.241), 300 C29 3s ( 1.421), 313 N30 2s (-1.460),
  1115.  
  1116. 232 1.7928 0.0000 2 C1 2s ( 1.484), 3 C1 3s ( 0.867), 44 C4 2s ( 1.007), 48 C4 2py ( 1.179),
  1117. 49 C4 3py ( 1.021), 58 C5 2s (-0.879), 64 C5 2pz (-0.947), 65 C5 3pz (-0.822),
  1118. 95 H9 1s (-0.766), 209 C20 2s (-0.773), 275 C26 2s (-0.826), 299 C29 2s (-0.956),
  1119. 327 C31 2s ( 1.152), 328 C31 3s ( 0.804),
  1120.  
  1121. 233 1.7956 0.0000 44 C4 2s (-0.632), 275 C26 2s (-1.125), 276 C26 3s (-0.696), 313 N30 2s (-0.638),
  1122. 327 C31 2s ( 1.060), 328 C31 3s ( 0.755),
  1123.  
  1124. 234 1.8073 0.0000 4 C1 2px (-1.062), 5 C1 3px (-0.993), 18 C2 2px ( 0.849), 19 C2 3px ( 0.707),
  1125. 20 C2 2py ( 0.586), 32 C3 2px (-0.584), 33 C3 3px (-0.566), 48 C4 2py ( 0.644),
  1126. 62 C5 2py (-0.548), 74 C6 2px ( 0.907), 75 C6 3px ( 0.757), 106 C11 2s ( 0.758),
  1127. 223 C21 2s ( 0.581), 275 C26 2s ( 0.770), 327 C31 2s (-0.894), 328 C31 3s (-0.589),
  1128.  
  1129. 235 1.8245 0.0000 4 C1 2px (-0.601), 5 C1 3px (-0.571), 17 C2 3s (-0.487), 18 C2 2px ( 0.360),
  1130. 20 C2 2py ( 0.367), 30 C3 2s ( 0.711), 34 C3 2py (-0.370), 74 C6 2px ( 0.365),
  1131. 89 H7 2pz ( 0.381), 94 H8 2pz ( 0.433), 239 C22 2px (-0.414), 240 C22 3px (-0.402),
  1132. 279 C26 2py (-0.460), 280 C26 3py (-0.407), 281 C26 2pz (-0.427), 282 C26 3pz (-0.372),
  1133. 299 C29 2s (-0.467), 313 N30 2s ( 0.413), 327 C31 2s ( 0.677), 328 C31 3s ( 0.440),
  1134. 329 C31 2px (-0.484), 340 H32 1s (-0.408),
  1135.  
  1136. 236 1.8318 0.0000 2 C1 2s ( 1.007), 106 C11 2s ( 1.283), 107 C11 3s ( 0.866), 213 C20 2py (-0.706),
  1137. 256 C24 2s (-0.791), 261 C24 3py ( 0.646), 275 C26 2s ( 0.733), 299 C29 2s (-0.874),
  1138.  
  1139. 237 1.8380 0.0000 36 C3 2pz (-0.863), 37 C3 3pz (-0.712), 78 C6 2pz ( 0.662), 79 C6 3pz ( 0.636),
  1140. 90 H8 1s ( 0.591), 112 C11 2pz (-0.798), 119 H12 1s ( 0.676), 156 S16 3py ( 0.637),
  1141. 275 C26 2s (-0.757), 327 C31 2s ( 1.165), 328 C31 3s ( 0.817),
  1142.  
  1143. 238 1.8467 0.0000 209 C20 2s ( 1.027), 210 C20 3s ( 0.947), 211 C20 2px ( 0.853), 212 C20 3px ( 0.808),
  1144. 237 C22 2s (-0.798), 262 C24 2pz ( 0.676), 263 C24 3pz ( 0.755), 277 C26 2px ( 1.045),
  1145. 278 C26 3px ( 0.940), 327 C31 2s (-1.197), 328 C31 3s (-0.760),
  1146.  
  1147. 239 1.8625 0.0000 6 C1 2py (-0.371), 7 C1 3py (-0.382), 16 C2 2s (-0.423), 22 C2 2pz ( 0.406),
  1148. 23 C2 3pz ( 0.434), 36 C3 2pz (-0.513), 37 C3 3pz (-0.419), 62 C5 2py (-0.540),
  1149. 63 C5 3py (-0.470), 64 C5 2pz (-0.380), 78 C6 2pz ( 0.536), 79 C6 3pz ( 0.511),
  1150. 85 H7 1s (-0.390), 90 H8 1s ( 0.483), 100 H10 1s ( 0.376), 106 C11 2s (-0.510),
  1151. 107 C11 3s (-0.430), 195 C19 2s (-0.374), 197 C19 2px (-0.369), 198 C19 3px (-0.419),
  1152. 213 C20 2py (-0.733), 214 C20 3py (-0.558), 224 C21 3s ( 0.425), 225 C21 2px ( 0.540),
  1153. 226 C21 3px ( 0.516), 241 C22 2py ( 0.578), 242 C22 3py ( 0.712), 243 C22 2pz (-0.550),
  1154. 244 C22 3pz (-0.466), 250 H23 1s (-0.544), 260 C24 2py ( 0.463), 261 C24 3py ( 0.404),
  1155. 269 H25 1s ( 0.433), 288 H27 1s ( 0.598), 327 C31 2s (-0.534), 345 H33 1s ( 0.404),
  1156.  
  1157. 240 1.8788 0.0000 156 S16 3py ( 0.966), 199 C19 2py ( 1.163), 200 C19 3py ( 1.114), 209 C20 2s ( 0.588),
  1158. 213 C20 2py (-0.738), 223 C21 2s (-0.584), 250 H23 1s (-0.704),
  1159.  
  1160. 241 1.8867 0.0000 16 C2 2s ( 0.703), 20 C2 2py (-0.688), 36 C3 2pz ( 0.734), 37 C3 3pz ( 0.700),
  1161. 44 C4 2s ( 1.083), 48 C4 2py (-0.938), 49 C4 3py (-0.898), 62 C5 2py ( 0.809),
  1162. 63 C5 3py ( 0.638), 78 C6 2pz (-0.793), 79 C6 3pz (-0.721), 95 H9 1s ( 0.752),
  1163. 106 C11 2s (-1.258), 107 C11 3s (-0.754), 110 C11 2py (-0.701), 112 C11 2pz ( 0.684),
  1164. 229 C21 2pz (-0.704), 230 C21 3pz (-0.630), 243 C22 2pz ( 0.768), 244 C22 3pz ( 0.742),
  1165.  
  1166. 242 1.8954 0.0000 16 C2 2s ( 0.673), 18 C2 2px ( 0.640), 20 C2 2py (-0.706), 22 C2 2pz (-0.946),
  1167. 23 C2 3pz (-0.974), 34 C3 2py (-0.826), 35 C3 3py (-0.692), 36 C3 2pz ( 1.058),
  1168. 37 C3 3pz ( 0.923), 44 C4 2s (-0.873), 46 C4 2px ( 0.665), 47 C4 3px ( 0.647),
  1169. 58 C5 2s ( 0.595), 60 C5 2px (-1.137), 61 C5 3px (-1.036), 62 C5 2py ( 0.669),
  1170. 63 C5 3py ( 0.649), 64 C5 2pz ( 0.758), 65 C5 3pz ( 0.686), 76 C6 2py ( 0.631),
  1171. 78 C6 2pz (-0.954), 79 C6 3pz (-0.794), 85 H7 1s ( 0.992), 90 H8 1s (-0.971),
  1172. 95 H9 1s ( 1.152), 100 H10 1s (-0.761), 256 C24 2s ( 0.642),
  1173.  
  1174. 243 1.9081 0.0000 44 C4 2s ( 0.933), 213 C20 2py (-1.369), 214 C20 3py (-1.207), 223 C21 2s ( 0.688),
  1175. 229 C21 2pz ( 1.212), 230 C21 3pz ( 1.092), 243 C22 2pz (-1.255), 244 C22 3pz (-1.024),
  1176. 250 H23 1s (-1.107), 256 C24 2s (-0.974), 258 C24 2px ( 0.790), 260 C24 2py ( 1.102),
  1177. 261 C24 3py ( 0.964), 269 H25 1s ( 0.942), 288 H27 1s ( 1.041), 293 H28 1s (-0.915),
  1178.  
  1179. 244 1.9196 0.0000 209 C20 2s (-1.398), 260 C24 2py ( 0.842),
  1180.  
  1181. 245 1.9245 0.0000 112 C11 2pz (-0.590), 113 C11 3pz (-0.445), 119 H12 1s ( 0.749), 213 C20 2py ( 0.699),
  1182. 214 C20 3py ( 0.667), 229 C21 2pz (-0.723), 230 C21 3pz (-0.580), 243 C22 2pz ( 0.632),
  1183. 260 C24 2py (-0.882), 261 C24 3py (-0.662), 269 H25 1s (-0.790), 280 C26 3py ( 0.456),
  1184. 293 H28 1s ( 0.590), 295 H28 2px (-0.471), 299 C29 2s (-0.444), 333 C31 2pz ( 0.685),
  1185. 350 H34 1s ( 0.454),
  1186.  
  1187. 246 1.9398 0.0000 18 C2 2px (-0.401), 30 C3 2s ( 0.665), 31 C3 3s ( 0.405), 50 C4 2pz (-0.437),
  1188. 51 C4 3pz (-0.372), 62 C5 2py ( 0.363), 87 H7 2px ( 0.484), 97 H9 2px (-0.484),
  1189. 106 C11 2s (-0.432), 156 S16 3py (-0.394), 159 S16 3pz (-0.694), 160 S16 4pz (-0.527),
  1190. 271 H25 2px (-0.380), 279 C26 2py (-0.422), 280 C26 3py (-0.397), 299 C29 2s (-0.522),
  1191. 333 C31 2pz (-0.556), 345 H33 1s ( 0.364), 350 H34 1s (-0.379),
  1192.  
  1193. 247 1.9458 0.0000 9 C1 3pz (-0.566), 44 C4 2s (-0.693), 50 C4 2pz ( 0.698), 58 C5 2s ( 0.783),
  1194. 223 C21 2s (-1.129), 256 C24 2s ( 0.588),
  1195.  
  1196. 248 1.9521 0.0000 2 C1 2s ( 0.860), 44 C4 2s ( 1.291), 58 C5 2s ( 0.695), 78 C6 2pz (-0.694),
  1197. 79 C6 3pz (-0.713), 197 C19 2px ( 0.727), 198 C19 3px ( 0.773),
  1198.  
  1199. 249 1.9782 0.0000 6 C1 2py (-1.032), 7 C1 3py (-0.775), 30 C3 2s (-1.527), 31 C3 3s (-0.787),
  1200. 44 C4 2s ( 0.995), 45 C4 3s ( 0.827), 72 C6 2s (-1.235), 78 C6 2pz (-1.107),
  1201. 79 C6 3pz (-0.913), 223 C21 2s ( 0.802), 299 C29 2s ( 0.827), 303 C29 2py (-0.770),
  1202.  
  1203. 250 1.9865 0.0000 195 C19 2s (-1.044), 223 C21 2s ( 1.798), 275 C26 2s (-0.967), 299 C29 2s (-0.952),
  1204.  
  1205. 251 1.9973 0.0000 2 C1 2s ( 0.568), 30 C3 2s (-0.555), 50 C4 2pz ( 0.608), 109 C11 3px ( 0.505),
  1206. 112 C11 2pz (-0.626), 113 C11 3pz (-0.646), 119 H12 1s ( 0.660), 156 S16 3py (-0.614),
  1207. 199 C19 2py (-0.994), 200 C19 3py (-0.916), 213 C20 2py ( 0.556), 223 C21 2s ( 0.663),
  1208. 327 C31 2s (-0.544),
  1209.  
  1210. 252 2.0105 0.0000 16 C2 2s ( 1.069), 30 C3 2s (-0.948), 44 C4 2s ( 0.847), 58 C5 2s ( 1.523),
  1211. 76 C6 2py ( 0.858), 77 C6 3py ( 0.978), 209 C20 2s (-0.779), 303 C29 2py ( 1.118),
  1212. 304 C29 3py ( 0.833), 313 N30 2s (-1.193),
  1213.  
  1214. 253 2.0152 0.0000 72 C6 2s (-1.281), 237 C22 2s (-0.795), 299 C29 2s (-0.877), 303 C29 2py (-0.725),
  1215. 313 N30 2s ( 1.351), 314 N30 3s ( 0.796),
  1216.  
  1217. 254 2.0167 0.0000 16 C2 2s ( 0.613), 30 C3 2s (-0.430), 44 C4 2s (-0.512), 58 C5 2s ( 0.595),
  1218. 59 C5 3s ( 0.389), 64 C5 2pz ( 0.435), 65 C5 3pz ( 0.466), 72 C6 2s (-0.503),
  1219. 78 C6 2pz (-0.434), 79 C6 3pz (-0.376), 195 C19 2s (-0.470), 199 C19 2py ( 0.318),
  1220. 215 C20 2pz (-0.504), 216 C20 3pz (-0.469), 237 C22 2s ( 0.614), 277 C26 2px (-0.464),
  1221. 278 C26 3px (-0.346), 322 N30 3d1-( 0.322), 324 N30 3d1+( 0.499), 329 C31 2px ( 0.488),
  1222. 330 C31 3px ( 0.606), 342 H32 2px (-0.311), 350 H34 1s (-0.308),
  1223.  
  1224. 255 2.0353 0.0000 30 C3 2s (-0.744), 36 C3 2pz ( 0.660), 48 C4 2py ( 1.000), 49 C4 3py ( 0.852),
  1225. 106 C11 2s ( 1.134), 112 C11 2pz (-0.688), 313 N30 2s (-0.723), 329 C31 2px ( 0.609),
  1226. 330 C31 3px ( 0.646),
  1227.  
  1228. 256 2.0483 0.0000 6 C1 2py ( 0.658), 30 C3 2s ( 1.313), 31 C3 3s ( 0.711), 36 C3 2pz (-0.664),
  1229. 46 C4 2px ( 0.687), 47 C4 3px ( 0.755), 48 C4 2py (-0.757), 58 C5 2s (-0.790),
  1230. 106 C11 2s (-1.179), 112 C11 2pz ( 0.682), 209 C20 2s (-0.860), 299 C29 2s (-1.128),
  1231.  
  1232. 257 2.0567 0.0000 8 C1 2pz ( 0.975), 72 C6 2s ( 1.502), 73 C6 3s ( 1.059), 78 C6 2pz ( 0.793),
  1233.  
  1234. 258 2.0691 0.0000 106 C11 2s (-0.844), 237 C22 2s (-1.045), 299 C29 2s (-0.982), 303 C29 2py (-0.997),
  1235. 304 C29 3py (-0.751), 313 N30 2s ( 1.481), 314 N30 3s ( 0.885),
  1236.  
  1237. 259 2.0938 0.0000 303 C29 2py (-2.230), 304 C29 3py (-1.665), 313 N30 2s ( 2.792), 314 N30 3s ( 1.534),
  1238.  
  1239. 260 2.1030 0.0000 299 C29 2s (-2.517), 313 N30 2s ( 2.258), 314 N30 3s ( 1.463),
  1240.  
  1241. 261 2.1099 0.0000 16 C2 2s (-1.023), 106 C11 2s ( 1.403), 107 C11 3s ( 1.055), 130 N14 2s (-1.685),
  1242. 131 N14 3s (-0.901), 313 N30 2s ( 0.861),
  1243.  
  1244. 262 2.1292 0.0000 44 C4 2s (-1.037), 195 C19 2s ( 1.002), 196 C19 3s ( 0.897), 260 C24 2py ( 1.267),
  1245. 261 C24 3py ( 0.860), 281 C26 2pz (-0.729), 293 H28 1s (-1.129), 327 C31 2s ( 1.450),
  1246.  
  1247. 263 2.1230 0.0000 2 C1 2s (-0.960), 44 C4 2s (-1.192), 299 C29 2s (-1.757), 313 N30 2s ( 1.162),
  1248.  
  1249. 264 2.1344 0.0000 6 C1 2py ( 3.206), 7 C1 3py ( 2.374), 299 C29 2s (-1.993), 303 C29 2py ( 3.673),
  1250. 304 C29 3py ( 2.660), 313 N30 2s (-3.134),
  1251.  
  1252. 265 2.1448 0.0000 2 C1 2s (-1.533), 22 C2 2pz (-0.934), 23 C2 3pz (-0.822), 44 C4 2s (-1.118),
  1253. 50 C4 2pz ( 1.052), 51 C4 3pz ( 0.927), 58 C5 2s ( 1.088), 64 C5 2pz ( 0.891),
  1254. 72 C6 2s ( 1.424), 85 H7 1s ( 0.779), 198 C19 3px (-0.777), 277 C26 2px ( 0.774),
  1255. 299 C29 2s (-1.237), 303 C29 2py (-0.827), 313 N30 2s ( 1.424), 314 N30 3s ( 0.879),
  1256. 327 C31 2s (-1.384),
  1257.  
  1258. 266 2.1481 0.0000 6 C1 2py (-2.212), 7 C1 3py (-1.844), 30 C3 2s ( 1.458), 78 C6 2pz (-1.218),
  1259. 303 C29 2py (-2.246), 304 C29 3py (-1.710), 313 N30 2s ( 2.266), 314 N30 3s ( 1.333),
  1260.  
  1261. 267 2.1552 0.0000 6 C1 2py (-0.632), 7 C1 3py (-0.511), 16 C2 2s ( 0.718), 34 C3 2py (-0.761),
  1262. 35 C3 3py (-0.755), 44 C4 2s (-0.588), 49 C4 3py ( 0.636), 50 C4 2pz (-0.786),
  1263. 51 C4 3pz (-0.771), 78 C6 2pz (-0.597), 100 H10 1s (-0.493), 106 C11 2s ( 0.582),
  1264. 124 H13 1s ( 0.496), 150 S16 3s ( 0.550), 195 C19 2s (-0.938), 196 C19 3s (-0.517),
  1265. 202 C19 3pz ( 0.599), 227 C21 2py (-0.567), 261 C24 3py ( 0.565), 269 H25 1s ( 0.585),
  1266. 288 H27 1s ( 0.544), 293 H28 1s (-0.493), 299 C29 2s ( 0.979), 300 C29 3s ( 0.501),
  1267. 331 C31 2py (-0.696), 333 C31 2pz ( 0.629), 345 H33 1s (-0.675), 350 H34 1s ( 0.792),
  1268.  
  1269. 268 2.1736 0.0000 237 C22 2s ( 2.392), 275 C26 2s (-1.362),
  1270.  
  1271. 269 2.1830 0.0000 2 C1 2s (-1.754), 16 C2 2s ( 1.869),
  1272.  
  1273. 270 2.2055 0.0000 16 C2 2s (-0.742), 51 C4 3pz ( 0.707), 106 C11 2s ( 0.964), 150 S16 3s (-0.737),
  1274. 237 C22 2s (-0.798), 256 C24 2s ( 1.314),
  1275.  
  1276. 271 2.2130 0.0000 8 C1 2pz ( 0.709), 9 C1 3pz ( 0.748), 16 C2 2s (-1.107), 106 C11 2s ( 0.749),
  1277. 153 S16 3px (-0.741), 209 C20 2s (-1.130), 223 C21 2s (-1.230), 237 C22 2s ( 0.945),
  1278. 269 H25 1s ( 0.713), 275 C26 2s ( 1.058), 278 C26 3px ( 0.642), 279 C26 2py ( 0.885),
  1279. 280 C26 3py ( 0.919), 329 C31 2px ( 0.674),
  1280.  
  1281. 272 2.2189 0.0000 16 C2 2s ( 0.848), 150 S16 3s ( 0.698), 159 S16 3pz ( 0.656), 167 O17 2s (-0.675),
  1282. 256 C24 2s ( 0.983), 282 C26 3pz ( 0.650), 331 C31 2py ( 1.271), 332 C31 3py ( 0.779),
  1283. 340 H32 1s (-1.082),
  1284.  
  1285. 273 2.2383 0.0000 8 C1 2pz ( 1.021), 9 C1 3pz ( 1.100), 16 C2 2s (-1.141), 62 C5 2py (-0.583),
  1286. 63 C5 3py (-0.701), 72 C6 2s ( 1.135), 209 C20 2s ( 1.024), 223 C21 2s ( 0.867),
  1287. 237 C22 2s (-0.910), 238 C22 3s (-0.699), 243 C22 2pz ( 1.162), 244 C22 3pz ( 0.845),
  1288. 256 C24 2s (-0.597), 275 C26 2s ( 0.650), 277 C26 2px (-0.614), 278 C26 3px (-0.632),
  1289. 279 C26 2py (-0.722), 280 C26 3py (-0.762), 281 C26 2pz (-0.634), 282 C26 3pz (-0.667),
  1290. 288 H27 1s (-0.881), 299 C29 2s ( 1.085),
  1291.  
  1292. 274 2.2433 0.0000 6 C1 2py (-0.577), 7 C1 3py (-0.582), 30 C3 2s ( 1.045), 44 C4 2s (-0.567),
  1293. 50 C4 2pz (-0.541), 51 C4 3pz (-0.600), 58 C5 2s ( 0.895), 62 C5 2py ( 0.579),
  1294. 72 C6 2s (-0.933), 76 C6 2py ( 0.628), 78 C6 2pz (-0.583), 100 H10 1s (-0.525),
  1295. 159 S16 3pz (-0.583), 195 C19 2s ( 0.802), 227 C21 2py ( 0.589), 228 C21 3py ( 0.576),
  1296. 256 C24 2s (-0.542), 275 C26 2s ( 0.574), 299 C29 2s ( 0.628), 331 C31 2py ( 0.638),
  1297.  
  1298. 275 2.2517 0.0000 256 C24 2s (-1.511), 281 C26 2pz (-1.185), 282 C26 3pz (-1.195), 331 C31 2py (-1.009),
  1299. 332 C31 3py (-0.800),
  1300.  
  1301. 276 2.2647 0.0000 256 C24 2s ( 1.578), 275 C26 2s (-1.734),
  1302.  
  1303. 277 2.2825 0.0000 16 C2 2s (-0.482), 58 C5 2s ( 0.565), 76 C6 2py ( 0.577), 77 C6 3py ( 0.492),
  1304. 150 S16 3s ( 0.584), 189 O18 3d2-( 0.450), 201 C19 2pz ( 0.701), 202 C19 3pz ( 0.594),
  1305. 213 C20 2py ( 0.744), 214 C20 3py ( 0.529), 215 C20 2pz ( 0.699), 216 C20 3pz ( 0.594),
  1306. 229 C21 2pz (-0.487), 237 C22 2s (-0.722), 250 H23 1s ( 0.656), 256 C24 2s ( 0.897),
  1307.  
  1308. 278 2.2919 0.0000 46 C4 2px (-0.741), 48 C4 2py (-0.938), 106 C11 2s (-1.165), 110 C11 2py (-0.962),
  1309. 111 C11 3py (-0.791), 159 S16 3pz (-0.987), 160 S16 4pz (-0.807), 167 O17 2s ( 0.723),
  1310. 213 C20 2py ( 0.726), 223 C21 2s ( 0.741), 250 H23 1s ( 0.789), 275 C26 2s ( 1.430),
  1311.  
  1312. 279 2.2959 0.0000 2 C1 2s (-1.029), 44 C4 2s ( 0.587), 106 C11 2s (-0.720), 110 C11 2py (-0.567),
  1313. 159 S16 3pz (-0.623), 181 O18 2s (-0.527), 213 C20 2py (-0.775), 223 C21 2s ( 0.942),
  1314. 229 C21 2pz ( 0.587), 237 C22 2s ( 0.522), 238 C22 3s ( 0.547), 243 C22 2pz (-0.797),
  1315. 250 H23 1s (-0.686), 256 C24 2s (-0.567), 258 C24 2px ( 0.676), 259 C24 3px ( 0.539),
  1316. 260 C24 2py ( 0.816), 261 C24 3py ( 0.547), 288 H27 1s ( 0.769), 293 H28 1s (-0.627),
  1317. 327 C31 2s (-0.814), 329 C31 2px ( 0.534), 330 C31 3px ( 0.523), 331 C31 2py ( 0.572),
  1318. 332 C31 3py ( 0.592),
  1319.  
  1320. 280 2.3092 0.0000 44 C4 2s ( 0.907), 106 C11 2s (-1.035), 241 C22 2py (-0.810), 279 C26 2py (-0.877),
  1321. 327 C31 2s ( 1.462), 328 C31 3s ( 0.828), 329 C31 2px (-0.972), 330 C31 3px (-0.821),
  1322. 333 C31 2pz (-0.848),
  1323.  
  1324. 281 2.3159 0.0000 44 C4 2s ( 0.642), 45 C4 3s ( 0.527), 108 C11 2px ( 0.614), 109 C11 3px ( 0.708),
  1325. 150 S16 3s (-0.937), 151 S16 4s (-0.692), 275 C26 2s ( 0.707), 277 C26 2px ( 0.695),
  1326. 278 C26 3px ( 0.502), 279 C26 2py ( 0.796), 280 C26 3py ( 0.600), 327 C31 2s (-0.997),
  1327. 328 C31 3s (-0.659), 329 C31 2px ( 0.886), 330 C31 3px ( 0.696), 331 C31 2py ( 0.504),
  1328. 333 C31 2pz ( 0.679), 334 C31 3pz ( 0.517),
  1329.  
  1330. 282 2.3194 0.0000 209 C20 2s (-0.979), 241 C22 2py (-1.134), 242 C22 3py (-0.862), 256 C24 2s ( 0.764),
  1331. 275 C26 2s (-0.925), 277 C26 2px (-0.805), 279 C26 2py (-1.029), 327 C31 2s ( 1.363),
  1332. 328 C31 3s ( 0.893), 331 C31 2py (-0.757), 333 C31 2pz (-1.474), 334 C31 3pz (-1.166),
  1333.  
  1334. 283 2.3302 0.0000 229 C21 2pz (-0.556), 237 C22 2s (-0.659), 269 H25 1s (-0.525), 329 C31 2px (-1.046),
  1335. 330 C31 3px (-0.713), 340 H32 1s (-0.926), 350 H34 1s ( 0.737),
  1336.  
  1337. 284 2.3439 0.0000 6 C1 2py ( 0.910), 7 C1 3py ( 0.749), 18 C2 2px ( 0.532), 20 C2 2py (-0.852),
  1338. 21 C2 3py (-0.686), 32 C3 2px ( 0.514), 44 C4 2s (-0.979), 58 C5 2s ( 0.612),
  1339. 85 H7 1s ( 0.529), 108 C11 2px (-0.698), 109 C11 3px (-0.567), 111 C11 3py ( 0.571),
  1340. 124 H13 1s (-0.604), 195 C19 2s ( 0.601), 209 C20 2s (-0.670), 215 C20 2pz (-0.580),
  1341. 225 C21 2px ( 0.628), 227 C21 2py ( 0.601), 228 C21 3py ( 0.539), 239 C22 2px (-0.632),
  1342. 241 C22 2py (-0.633), 242 C22 3py (-0.535), 258 C24 2px ( 0.668), 260 C24 2py ( 0.651),
  1343. 263 C24 3pz ( 0.505), 279 C26 2py (-0.691), 280 C26 3py (-0.545), 293 H28 1s (-0.574),
  1344. 299 C29 2s (-1.010), 333 C31 2pz (-0.524),
  1345.  
  1346. 285 2.3519 0.0000 150 S16 3s ( 0.751), 195 C19 2s (-1.208), 211 C20 2px (-0.614), 215 C20 2pz (-0.902),
  1347. 216 C20 3pz (-0.670), 237 C22 2s ( 0.721), 239 C22 2px (-0.726), 241 C22 2py (-0.700),
  1348. 242 C22 3py (-0.793), 243 C22 2pz (-0.723), 281 C26 2pz ( 0.799), 282 C26 3pz ( 0.645),
  1349. 327 C31 2s (-1.077), 331 C31 2py ( 0.621),
  1350.  
  1351. 286 2.3712 0.0000 30 C3 2s ( 1.035), 44 C4 2s (-1.899), 58 C5 2s ( 1.404),
  1352.  
  1353. 287 2.3828 0.0000 106 C11 2s ( 1.379), 150 S16 3s (-1.001), 181 O18 2s ( 0.706), 195 C19 2s ( 0.744),
  1354. 209 C20 2s (-0.864), 237 C22 2s ( 0.814), 256 C24 2s (-0.696), 275 C26 2s ( 0.707),
  1355. 299 C29 2s ( 0.907),
  1356.  
  1357. 288 2.3990 0.0000 2 C1 2s (-0.888), 16 C2 2s ( 0.861), 30 C3 2s (-0.929), 36 C3 2pz ( 0.849),
  1358. 44 C4 2s ( 0.764), 58 C5 2s (-1.497), 72 C6 2s ( 0.965), 106 C11 2s ( 1.095),
  1359. 124 H13 1s (-0.896), 159 S16 3pz ( 1.050), 160 S16 4pz ( 0.808), 181 O18 2s ( 0.804),
  1360. 195 C19 2s (-1.080),
  1361.  
  1362. 289 2.4019 0.0000 6 C1 2py ( 1.455), 7 C1 3py ( 1.190), 58 C5 2s (-1.409), 72 C6 2s ( 1.604),
  1363. 76 C6 2py (-0.973), 78 C6 2pz ( 1.146), 106 C11 2s ( 1.080), 299 C29 2s (-1.891),
  1364.  
  1365. 290 2.4199 0.0000 16 C2 2s ( 0.643), 44 C4 2s ( 0.804), 50 C4 2pz (-0.633), 64 C5 2pz (-0.724),
  1366. 65 C5 3pz (-0.618), 108 C11 2px ( 1.033), 109 C11 3px ( 0.778), 124 H13 1s ( 1.090),
  1367. 159 S16 3pz (-0.623), 195 C19 2s ( 0.664), 199 C19 2py ( 0.623), 215 C20 2pz (-0.684),
  1368. 216 C20 3pz (-0.734), 225 C21 2px ( 0.573), 227 C21 2py ( 0.959), 228 C21 3py ( 0.820),
  1369. 241 C22 2py (-0.734), 242 C22 3py (-0.548), 256 C24 2s (-0.950), 275 C26 2s ( 0.727),
  1370.  
  1371. 291 2.4375 0.0000 44 C4 2s ( 0.732), 50 C4 2pz (-0.746), 51 C4 3pz (-0.615), 62 C5 2py ( 0.632),
  1372. 76 C6 2py ( 0.765), 100 H10 1s (-0.668), 106 C11 2s (-0.686), 112 C11 2pz ( 0.659),
  1373. 113 C11 3pz ( 0.655), 150 S16 3s ( 1.201), 151 S16 4s ( 0.684), 153 S16 3px ( 0.608),
  1374. 159 S16 3pz ( 0.635), 199 C19 2py ( 0.720), 200 C19 3py ( 0.679), 299 C29 2s ( 0.930),
  1375.  
  1376. 292 2.4504 0.0000 16 C2 2s (-1.059), 20 C2 2py ( 1.035), 21 C2 3py ( 0.681), 30 C3 2s ( 1.228),
  1377. 34 C3 2py ( 1.052), 35 C3 3py ( 0.743), 36 C3 2pz (-0.768), 44 C4 2s (-1.330),
  1378. 64 C5 2pz ( 0.910), 65 C5 3pz ( 0.862), 76 C6 2py (-0.671), 90 H8 1s ( 0.718),
  1379. 106 C11 2s (-1.082), 112 C11 2pz (-0.878), 119 H12 1s ( 1.188), 195 C19 2s (-0.868),
  1380. 209 C20 2s ( 0.677), 223 C21 2s ( 0.788), 229 C21 2pz ( 0.711), 256 C24 2s (-1.005),
  1381. 260 C24 2py ( 0.801), 327 C31 2s ( 0.897),
  1382.  
  1383. 293 2.4634 0.0000 2 C1 2s (-1.308), 260 C24 2py (-1.433), 275 C26 2s (-2.355), 293 H28 1s ( 1.253),
  1384. 327 C31 2s (-1.374),
  1385.  
  1386. 294 2.4771 0.0000 2 C1 2s (-2.085), 6 C1 2py ( 1.652), 7 C1 3py ( 1.279), 16 C2 2s ( 1.917),
  1387. 44 C4 2s ( 1.679), 45 C4 3s ( 1.481), 58 C5 2s (-1.268), 78 C6 2pz ( 1.414),
  1388. 299 C29 2s (-2.316), 313 N30 2s ( 1.215),
  1389.  
  1390. 295 2.4929 0.0000 50 C4 2pz ( 0.739), 62 C5 2py (-1.382), 63 C5 3py (-1.010), 72 C6 2s ( 0.908),
  1391. 76 C6 2py (-0.906), 110 C11 2py (-1.339), 111 C11 3py (-1.220), 201 C19 2pz (-0.853),
  1392. 227 C21 2py ( 0.748), 237 C22 2s ( 0.890), 299 C29 2s ( 0.744), 327 C31 2s (-0.813),
  1393.  
  1394. 296 2.5242 0.0000 275 C26 2s (-1.905), 327 C31 2s ( 2.808),
  1395.  
  1396. 297 2.5185 0.0000 6 C1 2py ( 1.573), 7 C1 3py ( 1.266), 72 C6 2s ( 1.582), 150 S16 3s ( 1.419),
  1397. 275 C26 2s ( 1.468), 299 C29 2s (-1.988),
  1398.  
  1399. 298 2.5503 0.0000 2 C1 2s (-1.918), 299 C29 2s ( 1.879), 327 C31 2s ( 3.293),
  1400.  
  1401. 299 2.5635 0.0000 195 C19 2s (-1.994), 237 C22 2s (-2.141), 327 C31 2s ( 3.902),
  1402.  
  1403. 300 2.5615 0.0000 2 C1 2s ( 2.222), 3 C1 3s ( 1.304), 36 C3 2pz (-1.268), 48 C4 2py (-1.534),
  1404. 49 C4 3py (-1.138), 58 C5 2s ( 1.302), 90 H8 1s ( 1.122), 106 C11 2s (-1.528),
  1405. 299 C29 2s (-1.499), 303 C29 2py ( 1.621),
  1406.  
  1407. 301 2.5606 0.0000 2 C1 2s (-1.998), 6 C1 2py (-2.014), 7 C1 3py (-1.887), 16 C2 2s (-1.423),
  1408. 44 C4 2s (-2.229), 90 H8 1s ( 1.393), 299 C29 2s ( 2.774), 303 C29 2py (-1.683),
  1409. 327 C31 2s (-1.599),
  1410.  
  1411. 302 2.5916 0.0000 16 C2 2s (-1.467), 30 C3 2s ( 1.326), 36 C3 2pz (-1.719), 48 C4 2py (-2.641),
  1412. 49 C4 3py (-1.878), 58 C5 2s ( 1.983), 64 C5 2pz ( 1.595), 90 H8 1s ( 1.580),
  1413. 95 H9 1s ( 1.596), 106 C11 2s (-2.096), 110 C11 2py (-1.907), 111 C11 3py (-1.419),
  1414.  
  1415. 303 2.6187 0.0000 195 C19 2s (-3.666), 196 C19 3s (-1.881), 209 C20 2s ( 1.890), 213 C20 2py ( 2.323),
  1416. 229 C21 2pz ( 2.521), 243 C22 2pz ( 2.034), 250 H23 1s ( 2.276), 256 C24 2s (-2.029),
  1417. 260 C24 2py ( 2.268), 269 H25 1s ( 2.280), 275 C26 2s ( 2.335), 293 H28 1s (-2.098),
  1418.  
  1419. 304 2.6491 0.0000 30 C3 2s (-1.766), 48 C4 2py ( 1.368), 72 C6 2s ( 1.416), 150 S16 3s (-2.517),
  1420. 151 S16 4s (-1.368), 275 C26 2s ( 1.386),
  1421.  
  1422. 305 2.6529 0.0000 2 C1 2s (-1.563), 16 C2 2s ( 1.485), 36 C3 2pz ( 1.381), 44 C4 2s ( 1.984),
  1423. 58 C5 2s (-1.292), 90 H8 1s (-1.593), 100 H10 1s ( 1.260), 195 C19 2s (-1.085),
  1424. 201 C19 2pz ( 1.018), 227 C21 2py (-1.219), 237 C22 2s (-1.074),
  1425.  
  1426. 306 2.6781 0.0000 2 C1 2s (-1.578), 36 C3 2pz ( 1.405), 44 C4 2s ( 2.498), 90 H8 1s (-1.285),
  1427. 106 C11 2s (-1.966), 195 C19 2s ( 1.390), 275 C26 2s (-1.506),
  1428.  
  1429. 307 2.7032 0.0000 2 C1 2s ( 1.124), 30 C3 2s ( 1.088), 50 C4 2pz (-1.473), 51 C4 3pz (-1.147),
  1430. 58 C5 2s (-1.142), 62 C5 2py ( 1.107), 72 C6 2s (-1.506), 209 C20 2s ( 1.433),
  1431. 223 C21 2s (-2.146), 256 C24 2s (-2.013), 257 C24 3s (-1.081), 275 C26 2s ( 1.120),
  1432. 281 C26 2pz (-1.247), 288 H27 1s (-1.103), 327 C31 2s ( 1.075),
  1433.  
  1434. 308 2.7174 0.0000 44 C4 2s (-1.262), 50 C4 2pz ( 2.080), 51 C4 3pz ( 1.583), 64 C5 2pz ( 1.652),
  1435. 106 C11 2s ( 2.350),
  1436.  
  1437. 309 2.7308 0.0000 16 C2 2s (-1.631), 30 C3 2s (-1.110), 50 C4 2pz ( 2.041), 51 C4 3pz ( 1.567),
  1438. 58 C5 2s ( 1.854), 72 C6 2s ( 1.473), 106 C11 2s (-1.176), 150 S16 3s ( 1.786),
  1439. 209 C20 2s ( 1.615), 250 H23 1s (-1.388), 256 C24 2s (-1.876), 269 H25 1s ( 1.476),
  1440.  
  1441. 310 2.7535 0.0000 44 C4 2s ( 1.117), 95 H9 1s (-1.024), 106 C11 2s (-1.095), 110 C11 2py (-0.970),
  1442. 130 N14 2s (-1.375), 131 N14 3s (-0.911), 150 S16 3s ( 0.847), 209 C20 2s (-0.873),
  1443. 223 C21 2s ( 0.866), 237 C22 2s (-1.153), 279 C26 2py (-0.815), 340 H32 1s ( 0.750),
  1444. 350 H34 1s (-0.755),
  1445.  
  1446. 311 2.7715 0.0000 199 C19 2py ( 2.650), 200 C19 3py ( 2.074), 201 C19 2pz (-1.437), 215 C20 2pz (-1.686),
  1447. 227 C21 2py ( 2.066), 269 H25 1s (-1.454),
  1448.  
  1449. 312 2.7834 0.0000 8 C1 2pz (-0.887), 22 C2 2pz (-0.835), 30 C3 2s (-1.243), 44 C4 2s (-0.785),
  1450. 48 C4 2py ( 1.067), 49 C4 3py ( 0.853), 62 C5 2py (-1.466), 63 C5 3py (-1.052),
  1451. 72 C6 2s ( 1.019), 76 C6 2py (-1.040), 77 C6 3py (-0.774), 85 H7 1s ( 0.859),
  1452. 95 H9 1s (-0.836), 106 C11 2s ( 0.789), 110 C11 2py ( 1.040), 199 C19 2py ( 0.835),
  1453. 215 C20 2pz (-0.886), 223 C21 2s (-0.985), 262 C24 2pz (-0.783), 281 C26 2pz (-0.818),
  1454.  
  1455. 313 2.8027 0.0000 8 C1 2pz (-3.348), 9 C1 3pz (-2.517), 22 C2 2pz (-2.472), 106 C11 2s ( 1.908),
  1456.  
  1457. 314 2.8150 0.0000 8 C1 2pz (-1.410), 76 C6 2py (-1.102), 130 N14 2s (-1.124), 150 S16 3s ( 2.124),
  1458. 151 S16 4s ( 1.095), 199 C19 2py ( 1.347), 200 C19 3py ( 1.104), 227 C21 2py ( 1.175),
  1459.  
  1460. 315 2.8205 0.0000 8 C1 2pz (-0.709), 30 C3 2s (-0.852), 34 C3 2py ( 0.804), 36 C3 2pz ( 1.072),
  1461. 37 C3 3pz ( 0.704), 48 C4 2py ( 1.034), 50 C4 2pz ( 1.040), 51 C4 3pz ( 0.705),
  1462. 62 C5 2py (-0.891), 63 C5 3py (-0.696), 64 C5 2pz ( 0.908), 76 C6 2py (-1.043),
  1463. 77 C6 3py (-0.769), 110 C11 2py ( 1.047), 111 C11 3py ( 0.734), 130 N14 2s ( 1.379),
  1464. 131 N14 3s ( 0.940), 156 S16 3py ( 1.169), 157 S16 4py ( 0.720),
  1465.  
  1466. 316 2.8509 0.0000 130 N14 2s (-1.698), 150 S16 3s ( 2.638), 151 S16 4s ( 1.353), 209 C20 2s ( 1.499),
  1467. 241 C22 2py ( 1.620), 279 C26 2py ( 1.815),
  1468.  
  1469. 317 2.8715 0.0000 8 C1 2pz ( 2.846), 9 C1 3pz ( 2.209), 34 C3 2py (-2.270), 50 C4 2pz (-3.182),
  1470. 51 C4 3pz (-2.478), 64 C5 2pz (-2.685), 76 C6 2py ( 2.531), 106 C11 2s ( 4.193),
  1471.  
  1472. 318 2.8986 0.0000 227 C21 2py (-3.616), 228 C21 3py (-2.605), 262 C24 2pz (-5.084), 263 C24 3pz (-3.616),
  1473. 281 C26 2pz (-4.570), 282 C26 3pz (-3.384),
  1474.  
  1475. 319 2.9127 0.0000 2 C1 2s ( 1.926), 20 C2 2py (-1.814), 22 C2 2pz ( 2.012), 34 C3 2py (-2.876),
  1476. 35 C3 3py (-2.026), 50 C4 2pz (-3.025), 51 C4 3pz (-2.269), 106 C11 2s (-1.926),
  1477. 112 C11 2pz ( 1.786), 130 N14 2s ( 1.560), 150 S16 3s (-2.498), 195 C19 2s ( 2.010),
  1478. 275 C26 2s (-1.579),
  1479.  
  1480. 320 2.9220 0.0000 2 C1 2s (-4.741), 3 C1 3s (-2.609), 44 C4 2s ( 3.364), 76 C6 2py ( 2.771),
  1481. 241 C22 2py ( 2.716), 279 C26 2py ( 2.543),
  1482.  
  1483. 321 2.9404 0.0000 237 C22 2s ( 3.544), 256 C24 2s ( 2.323), 275 C26 2s ( 4.476), 277 C26 2px ( 2.883),
  1484. 279 C26 2py ( 3.871), 280 C26 3py ( 2.748), 327 C31 2s (-4.623), 328 C31 3s (-2.592),
  1485. 333 C31 2pz ( 2.352),
  1486.  
  1487. 322 2.9536 0.0000 2 C1 2s (-2.731), 44 C4 2s ( 3.084), 62 C5 2py ( 2.117), 64 C5 2pz (-2.208),
  1488. 76 C6 2py ( 2.414), 77 C6 3py ( 1.737), 195 C19 2s (-3.068), 215 C20 2pz (-3.445),
  1489. 216 C20 3pz (-2.553), 239 C22 2px (-2.050), 241 C22 2py (-3.318), 242 C22 3py (-2.319),
  1490. 256 C24 2s ( 2.052), 275 C26 2s ( 2.732), 281 C26 2pz ( 2.357), 282 C26 3pz ( 1.735),
  1491.  
  1492. 323 2.9918 0.0000 44 C4 2s (-1.771), 50 C4 2pz ( 2.115), 51 C4 3pz ( 1.549), 58 C5 2s ( 2.542),
  1493. 64 C5 2pz ( 1.407), 72 C6 2s ( 1.983), 150 S16 3s (-1.565),
  1494.  
  1495. 324 3.0421 0.0000 44 C4 2s ( 1.165), 72 C6 2s (-1.434), 130 N14 2s (-0.882), 150 S16 3s ( 1.088),
  1496. 153 S16 3px (-1.549), 154 S16 4px (-0.822), 159 S16 3pz ( 1.334), 160 S16 4pz ( 0.775),
  1497. 195 C19 2s (-0.947), 241 C22 2py (-1.232), 242 C22 3py (-0.849), 275 C26 2s ( 1.218),
  1498. 279 C26 2py (-0.779), 340 H32 1s ( 1.256), 350 H34 1s (-1.141),
  1499.  
  1500. 325 3.0625 0.0000 329 C31 2px (-1.737), 340 H32 1s (-2.667), 350 H34 1s ( 2.660),
  1501.  
  1502. 326 3.1122 0.0000 6 C1 2py (-2.697), 7 C1 3py (-1.793), 16 C2 2s (-2.318), 48 C4 2py ( 1.638),
  1503. 72 C6 2s (-1.609), 106 C11 2s ( 1.593), 303 C29 2py (-2.186), 304 C29 3py (-1.432),
  1504. 313 N30 2s ( 1.650),
  1505.  
  1506. 327 3.1439 0.0000 112 C11 2pz (-1.997), 119 H12 1s ( 3.116), 124 H13 1s (-2.681), 237 C22 2s ( 1.961),
  1507.  
  1508. 328 3.1734 0.0000 209 C20 2s (-1.835), 223 C21 2s ( 1.910), 237 C22 2s (-3.172), 239 C22 2px (-1.613),
  1509. 241 C22 2py (-2.304), 242 C22 3py (-1.694), 256 C24 2s ( 2.286), 262 C24 2pz ( 1.801),
  1510. 279 C26 2py (-2.600), 280 C26 3py (-1.763), 281 C26 2pz ( 2.964), 282 C26 3pz ( 2.117),
  1511. 345 H33 1s (-3.073), 350 H34 1s ( 1.873),
  1512.  
  1513. 329 3.2188 0.0000 8 C1 2pz (-7.290), 9 C1 3pz (-4.997), 16 C2 2s ( 6.032), 30 C3 2s ( 4.086),
  1514. 58 C5 2s (-4.112), 72 C6 2s (-4.783), 76 C6 2py (-3.805),
  1515.  
  1516. 330 3.2354 0.0000 8 C1 2pz (-0.633), 14 C1 3d2+(-0.510), 16 C2 2s ( 0.771), 44 C4 2s (-0.576),
  1517. 303 C29 2py ( 0.527), 307 C29 3d2-( 0.991), 311 C29 3d2+(-1.009), 315 N30 2px (-0.921),
  1518. 316 N30 3px (-0.576), 321 N30 3d2-( 0.792), 325 N30 3d2+(-0.774),
  1519.  
  1520. 331 3.2669 0.0000 275 C26 2s ( 7.154), 327 C31 2s (-3.713),
  1521.  
  1522. 332 3.2917 0.0000 72 C6 2s ( 1.764), 150 S16 3s ( 3.418),
  1523.  
  1524. 333 3.3096 0.0000 2 C1 2s (-8.556),
  1525.  
  1526. 334 3.3232 0.0000 2 C1 2s ( 6.537), 44 C4 2s (-4.484),
  1527.  
  1528. 335 3.3572 0.0000 209 C20 2s ( 4.156), 275 C26 2s (-7.298),
  1529.  
  1530. 336 3.3741 0.0000 44 C4 2s (-6.300),
  1531.  
  1532. 337 3.4084 0.0000 2 C1 2s (-1.640), 16 C2 2s (-1.992), 34 C3 2py ( 2.140), 44 C4 2s ( 2.130),
  1533. 72 C6 2s ( 1.920), 199 C19 2py ( 1.784), 209 C20 2s ( 1.800), 223 C21 2s (-3.182),
  1534. 256 C24 2s (-3.113), 262 C24 2pz (-1.729), 275 C26 2s ( 1.732), 281 C26 2pz (-2.046),
  1535.  
  1536. 338 3.4468 0.0000 195 C19 2s ( 5.756), 223 C21 2s (-3.894), 227 C21 2py ( 3.031), 256 C24 2s (-5.002),
  1537.  
  1538. 339 3.4648 0.0000 16 C2 2s ( 2.498), 48 C4 2py (-2.393), 106 C11 2s (-2.243), 199 C19 2py (-2.382),
  1539. 209 C20 2s (-3.104), 227 C21 2py (-2.277), 237 C22 2s (-3.506), 256 C24 2s ( 4.275),
  1540. 279 C26 2py (-2.319),
  1541.  
  1542. 340 3.4924 0.0000 16 C2 2s ( 2.619), 44 C4 2s (-3.661), 48 C4 2py (-2.935), 195 C19 2s (-4.565),
  1543. 209 C20 2s ( 2.710), 215 C20 2pz (-3.022), 237 C22 2s ( 4.962),
  1544.  
  1545. 341 3.4989 0.0000 44 C4 2s (-6.952), 72 C6 2s ( 3.601),
  1546.  
  1547. 342 3.5351 0.0000 195 C19 2s (-8.041),
  1548.  
  1549. 343 3.5322 0.0000 44 C4 2s (-3.451), 72 C6 2s ( 3.972), 195 C19 2s ( 5.387), 256 C24 2s (-3.063),
  1550.  
  1551. 344 3.6162 0.0000 16 C2 2s (-3.964), 30 C3 2s (-2.275), 44 C4 2s ( 3.463), 106 C11 2s (-1.983),
  1552. 130 N14 2s ( 3.133), 256 C24 2s ( 2.644),
  1553.  
  1554. 345 3.7543 0.0000 106 C11 2s ( 6.184),
  1555.  
  1556. 346 3.8038 0.0000 209 C20 2s ( 8.552), 223 C21 2s (-8.955), 237 C22 2s (-8.670), 256 C24 2s ( 8.517),
  1557.  
  1558. 347 3.8229 0.0000 16 C2 2s ( 8.887), 30 C3 2s (-9.307), 58 C5 2s ( 9.301), 72 C6 2s (-8.406),
  1559.  
  1560. 348 3.9628 0.0000 2 C1 2s (-2.057), 6 C1 2py (-2.034), 8 C1 2pz ( 2.048), 16 C2 2s (-2.518),
  1561. 30 C3 2s ( 2.178), 299 C29 2s ( 3.791),
  1562.  
  1563. 349 3.9960 0.0000 195 C19 2s ( 1.073), 199 C19 2py ( 0.893), 201 C19 2pz (-1.459), 202 C19 3pz (-1.009),
  1564. 209 C20 2s ( 1.104), 215 C20 2pz (-1.061), 227 C21 2py ( 1.570), 228 C21 3py ( 0.994),
  1565. 233 C21 3d0 ( 0.814), 237 C22 2s (-1.351), 239 C22 2px (-0.867), 241 C22 2py (-1.070),
  1566. 250 H23 1s (-1.588), 262 C24 2pz ( 1.584), 263 C24 3pz ( 0.987), 269 H25 1s (-1.261),
  1567. 279 C26 2py (-0.994), 281 C26 2pz ( 1.501), 282 C26 3pz ( 0.935), 284 C26 3d1-( 0.878),
  1568. 288 H27 1s ( 1.610), 293 H28 1s ( 1.280), 327 C31 2s (-0.867),
  1569.  
  1570. 350 4.0241 0.0000 8 C1 2pz ( 4.698), 9 C1 3pz ( 3.060), 22 C2 2pz ( 3.082), 34 C3 2py (-3.601),
  1571. 50 C4 2pz (-5.842), 51 C4 3pz (-3.839), 58 C5 2s (-3.818), 64 C5 2pz (-3.586),
  1572. 72 C6 2s ( 2.977), 76 C6 2py ( 3.070), 199 C19 2py ( 2.987), 201 C19 2pz (-3.002),
  1573. 215 C20 2pz (-3.654), 241 C22 2py (-3.376), 262 C24 2pz ( 3.044), 279 C26 2py (-3.193),
  1574. 281 C26 2pz ( 3.199),
  1575.  
  1576. 351 4.0819 0.0000 8 C1 2pz ( 3.946), 16 C2 2s (-3.676), 30 C3 2s ( 5.398), 50 C4 2pz (-5.583),
  1577. 51 C4 3pz (-3.780), 58 C5 2s (-4.294), 199 C19 2py (-4.777), 200 C19 3py (-3.219),
  1578. 201 C19 2pz ( 4.186), 209 C20 2s (-3.771), 215 C20 2pz ( 3.817), 223 C21 2s ( 5.614),
  1579. 227 C21 2py (-3.941), 237 C22 2s ( 3.177), 241 C22 2py ( 3.270), 256 C24 2s (-4.634),
  1580. 262 C24 2pz (-3.661), 279 C26 2py ( 3.671), 281 C26 2pz (-4.130),
  1581.  
  1582. 352 4.5083 0.0000 299 C29 2s ( 12.85),
  1583.  
  1584. 353 4.6193 0.0000 2 C1 2s (-6.271), 58 C5 2s (-7.036), 72 C6 2s ( 6.589), 195 C19 2s ( 9.784),
  1585. 209 C20 2s (-12.16), 223 C21 2s (-9.892), 237 C22 2s ( 12.10), 256 C24 2s ( 10.77),
  1586. 275 C26 2s (-10.11),
  1587.  
  1588. 354 4.6566 0.0000 2 C1 2s ( 10.32), 16 C2 2s (-11.23), 30 C3 2s ( 12.23), 44 C4 2s (-9.934),
  1589. 58 C5 2s ( 10.63), 72 C6 2s (-11.21), 223 C21 2s (-7.213), 237 C22 2s ( 6.272),
  1590. 256 C24 2s ( 6.643),
  1591.  
  1592. --
  1593.  
  1594. ********************************************************************************
  1595. Compute H0 matrices for state 1
  1596. --------------------------------------------------------------------------------
  1597.  
  1598. With new orbitals, the CI array of state 1
  1599. --------------------------------------------------------------------------------
  1600. CI COEFFICIENTS LARGER THAN 0.50D-01
  1601. Occupation of active orbitals, and spin coupling
  1602. of open shells. (u,d: Spin up or down).
  1603. SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk)
  1604. Conf SGUGA info Occupation Coefficient Weight
  1605. 1 ( 1:1: 1/ 1) 222000 -0.972954 0.946640
  1606. 11 ( 3:1: 1/ 1) 220200 0.094063 0.008848
  1607. 13 ( 3:1: 3/ 1) 220020 0.054336 0.002952
  1608. 18 ( 3:1: 2/ 2) 2udud0 -0.108871 0.011853
  1609. 29 ( 3:1: 1/ 4) 202200 0.058229 0.003391
  1610. 31 ( 3:1: 3/ 4) 202020 0.057531 0.003310
  1611. 46 ( 3:1: 6/ 6) 022002 0.084020 0.007059
  1612.  
  1613.  
  1614. Constructing G3/F3
  1615. memory avail: 7.190736136 GB
  1616. memory used: 0.000054600 GB
  1617. Sym: 1, #Tasks: 36
  1618. --------------------------------------------------------------------------------
  1619. H0 matrices have been computed.
  1620.  
  1621. ********************************************************************************
  1622. CASPT2 EQUATION SOLUTION
  1623. --------------------------------------------------------------------------------
  1624.  
  1625. Computing the S/B matrices
  1626. --------------------------
  1627.  
  1628. Construct S matrices
  1629.  
  1630. Construct B matrices
  1631.  
  1632. Find transformation matrices to eigenbasis of block-diagonal part of H0.
  1633. Eliminate linear dependency. Thresholds for:
  1634. Initial squared norm : 0.1000E-09
  1635. Eigenvalue of scaled S: 0.1000E-07
  1636.  
  1637. Condition numbers are computed after diagonal scaling and after removal of
  1638. linear dependency. Resulting sizes, condition numbers, and times:
  1639. CASE(SYM) NASUP NISUP NINDEP COND NR CPU (s)
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