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  1. argument 1 = nwpath1.nw
  2.  
  3.  
  4.  
  5. ============================== echo of input deck ==============================
  6. title "nwpath1"
  7. echo
  8. start nwpath1
  9.  
  10. geometry geom1 units angstrom
  11. LOAD format xyz xyz1.xyz
  12. END
  13.  
  14. BASIS
  15. * library 6-31G**
  16. END
  17.  
  18. set geometry geom1
  19. SCF
  20. doublet
  21. END
  22.  
  23. DFT
  24. odft
  25. xc hfexch 0.8033 slater 0.1967 becke88 nonlocal 0.2107 lyp 0.6789 mp2 0.3211
  26. dftmp2 semidirect
  27. direct
  28. mult 2
  29. iterations 100
  30. END
  31.  
  32. task dft energy
  33.  
  34. ================================================================================
  35.  
  36.  
  37.  
  38.  
  39.  
  40.  
  41. Northwest Computational Chemistry Package (NWChem) 6.5
  42. ------------------------------------------------------
  43.  
  44.  
  45. Environmental Molecular Sciences Laboratory
  46. Pacific Northwest National Laboratory
  47. Richland, WA 99352
  48.  
  49. Copyright (c) 1994-2014
  50. Pacific Northwest National Laboratory
  51. Battelle Memorial Institute
  52.  
  53. NWChem is an open-source computational chemistry package
  54. distributed under the terms of the
  55. Educational Community License (ECL) 2.0
  56. A copy of the license is included with this distribution
  57. in the LICENSE.TXT file
  58.  
  59. ACKNOWLEDGMENT
  60. --------------
  61.  
  62. This software and its documentation were developed at the
  63. EMSL at Pacific Northwest National Laboratory, a multiprogram
  64. national laboratory, operated for the U.S. Department of Energy
  65. by Battelle under Contract Number DE-AC05-76RL01830. Support
  66. for this work was provided by the Department of Energy Office
  67. of Biological and Environmental Research, Office of Basic
  68. Energy Sciences, and the Office of Advanced Scientific Computing.
  69.  
  70.  
  71. Job information
  72. ---------------
  73.  
  74. hostname = Mint-Home
  75. program = nwchem
  76. date = Thu Oct 1 10:29:28 2015
  77.  
  78. compiled = Fri_Aug_14_10:30:16_2015
  79. source = /home/guillaume/Programs/nwchem6.5
  80. nwchem branch = 6.5
  81. nwchem revision = 26243
  82. ga revision = 10506
  83. input = nwpath1.nw
  84. prefix = nwpath1.
  85. data base = ./nwpath1.db
  86. status = startup
  87. nproc = 4
  88. time left = -1s
  89.  
  90.  
  91.  
  92. Memory information
  93. ------------------
  94.  
  95. heap = 13107194 doubles = 100.0 Mbytes
  96. stack = 13107199 doubles = 100.0 Mbytes
  97. global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
  98. total = 52428793 doubles = 400.0 Mbytes
  99. verify = yes
  100. hardfail = no
  101.  
  102.  
  103. Directory information
  104. ---------------------
  105.  
  106. 0 permanent = .
  107. 0 scratch = .
  108.  
  109.  
  110.  
  111.  
  112. NWChem Input Module
  113. -------------------
  114.  
  115.  
  116. nwpath1
  117. -------
  118.  
  119. Scaling coordinates for geometry "geom1" by 1.889725989
  120. (inverse scale = 0.529177249)
  121.  
  122. C1 symmetry detected
  123.  
  124. ------
  125. auto-z
  126. ------
  127. autoz: The atoms group into disjoint clusters
  128. cluster 1: 1 21 33 100 101
  129. cluster 2: 2 34 102 103 104
  130. cluster 3: 3 22 105 106 107
  131. cluster 4: 4 18 108 109 110
  132. cluster 5: 5 37 111 112 113
  133. cluster 6: 6 23 38 114 115
  134. cluster 7: 7 19 35 116 117
  135. cluster 8: 8 20 24 36 39
  136. cluster 9: 9 25 44 118 119
  137. cluster 10: 10 29 40 120 121
  138. cluster 11: 11 45 122 123 124
  139. cluster 12: 12 26 125 126 127
  140. cluster 13: 13 30 128 129 130
  141. cluster 14: 14 41 131 132 133
  142. cluster 15: 15 27 42 134 135
  143. cluster 16: 16 31 46 136 137
  144. cluster 17: 17 28 32 43 47
  145. cluster 18: 48 60 72 84 138
  146. cluster 19: 49 61 73 96 139
  147. cluster 20: 50 62 74 85 97
  148. cluster 21: 51 63 75 98 140
  149. cluster 22: 52 64 76 86 141
  150. cluster 23: 53 65 77 87 99
  151. cluster 24: 54 66 78 88 142
  152. cluster 25: 55 67 79 92 143
  153. cluster 26: 56 68 80 89 93
  154. cluster 27: 57 69 81 94 144
  155. cluster 28: 58 70 82 90 145
  156. cluster 29: 59 71 83 91 95
  157. cluster 30: 146 147 148 149 150
  158. cluster 31: 151
  159. Clusters 1 8 closest atoms are 33 39 r = 3.04 ... close but too far?
  160. Clusters 1 9 closest atoms are 33 44 r = 4.65 ... close but too far?
  161. Clusters 1 11 closest atoms are 21 45 r = 2.90 ... close but too far?
  162. Clusters 1 12 closest atoms are 100 126 r = 2.90 ... close but too far?
  163. Clusters 1 15 closest atoms are 21 42 r = 4.27 ... close but too far?
  164. Clusters 1 16 closest atoms are 33 31 r = 4.27 ... close but too far?
  165. Clusters 1 19 closest atoms are 21 61 r = 2.99 ... close but too far?
  166. Connecting clusters 1 20 via atoms 33 85 r = 2.86
  167. Connecting clusters 1 28 via atoms 21 90 r = 2.76
  168. Connecting clusters 1 29 via atoms 33 83 r = 2.78
  169. Clusters 2 6 closest atoms are 34 38 r = 3.04 ... close but too far?
  170. Clusters 2 9 closest atoms are 102 119 r = 2.90 ... close but too far?
  171. Clusters 2 11 closest atoms are 102 123 r = 4.66 ... close but too far?
  172. Clusters 2 17 closest atoms are 34 32 r = 4.27 ... close but too far?
  173. Clusters 2 20 closest atoms are 103 62 r = 2.99 ... close but too far?
  174. Connecting clusters 2 27 via atoms 34 81 r = 2.78
  175. Clusters 3 7 closest atoms are 106 117 r = 3.04 ... close but too far?
  176. Clusters 3 9 closest atoms are 107 118 r = 2.90 ... close but too far?
  177. Clusters 3 12 closest atoms are 22 26 r = 4.66 ... close but too far?
  178. Clusters 3 17 closest atoms are 22 43 r = 4.27 ... close but too far?
  179. Connecting clusters 3 18 via atoms 106 84 r = 2.86
  180. Connecting clusters 3 29 via atoms 22 91 r = 2.76
  181. Clusters 4 6 closest atoms are 110 115 r = 3.04 ... close but too far?
  182. Clusters 4 10 closest atoms are 18 40 r = 2.90 ... close but too far?
  183. Clusters 4 13 closest atoms are 18 30 r = 4.66 ... close but too far?
  184. Clusters 4 17 closest atoms are 18 47 r = 4.27 ... close but too far?
  185. Connecting clusters 4 23 via atoms 18 87 r = 2.76
  186. Connecting clusters 4 24 via atoms 110 88 r = 2.86
  187. Clusters 5 7 closest atoms are 37 35 r = 3.04 ... close but too far?
  188. Clusters 5 10 closest atoms are 37 29 r = 2.90 ... close but too far?
  189. Clusters 5 14 closest atoms are 112 131 r = 4.66 ... close but too far?
  190. Clusters 5 17 closest atoms are 37 28 r = 4.27 ... close but too far?
  191. Connecting clusters 5 21 via atoms 37 75 r = 2.78
  192. Clusters 5 26 closest atoms are 111 68 r = 2.99 ... close but too far?
  193. Clusters 6 9 closest atoms are 38 25 r = 4.27 ... close but too far?
  194. Clusters 6 10 closest atoms are 23 40 r = 4.27 ... close but too far?
  195. Clusters 6 15 closest atoms are 38 42 r = 4.65 ... close but too far?
  196. Clusters 6 17 closest atoms are 38 32 r = 2.90 ... close but too far?
  197. Connecting clusters 6 20 via atoms 38 74 r = 2.78
  198. Connecting clusters 6 23 via atoms 115 87 r = 2.86
  199. Connecting clusters 6 24 via atoms 23 88 r = 2.76
  200. Clusters 6 27 closest atoms are 114 69 r = 2.99 ... close but too far?
  201. Clusters 7 9 closest atoms are 19 44 r = 4.27 ... close but too far?
  202. Clusters 7 10 closest atoms are 35 29 r = 4.27 ... close but too far?
  203. Clusters 7 16 closest atoms are 35 46 r = 4.65 ... close but too far?
  204. Clusters 7 17 closest atoms are 35 28 r = 2.90 ... close but too far?
  205. Connecting clusters 7 18 via atoms 19 84 r = 2.76
  206. Clusters 7 21 closest atoms are 116 63 r = 2.99 ... close but too far?
  207. Connecting clusters 7 26 via atoms 35 80 r = 2.78
  208. Connecting clusters 7 29 via atoms 117 91 r = 2.86
  209. Clusters 8 11 closest atoms are 20 45 r = 4.27 ... close but too far?
  210. Clusters 8 12 closest atoms are 39 26 r = 4.27 ... close but too far?
  211. Clusters 8 13 closest atoms are 36 30 r = 4.27 ... close but too far?
  212. Clusters 8 14 closest atoms are 24 41 r = 4.27 ... close but too far?
  213. Clusters 8 15 closest atoms are 36 27 r = 2.90 ... close but too far?
  214. Clusters 8 16 closest atoms are 24 46 r = 2.90 ... close but too far?
  215. Clusters 8 17 closest atoms are 20 32 r = 4.66 ... close but too far?
  216. Connecting clusters 8 19 via atoms 39 73 r = 2.78
  217. Connecting clusters 8 20 via atoms 20 85 r = 2.76
  218. Connecting clusters 8 22 via atoms 36 86 r = 2.86
  219. Clusters 8 23 closest atoms are 24 65 r = 2.99 ... close but too far?
  220. Connecting clusters 8 25 via atoms 36 79 r = 2.78
  221. Connecting clusters 8 26 via atoms 24 89 r = 2.76
  222. Connecting clusters 8 28 via atoms 39 90 r = 2.86
  223. Clusters 8 29 closest atoms are 20 71 r = 2.99 ... close but too far?
  224. Clusters 8 30 closest atoms are 36 148 r = 3.04 ... close but too far?
  225. Clusters 9 17 closest atoms are 44 43 r = 3.04 ... close but too far?
  226. Clusters 9 18 closest atoms are 25 60 r = 2.99 ... close but too far?
  227. Connecting clusters 9 20 via atoms 44 97 r = 2.86
  228. Connecting clusters 9 27 via atoms 25 94 r = 2.76
  229. Connecting clusters 9 29 via atoms 44 83 r = 2.78
  230. Clusters 10 17 closest atoms are 40 47 r = 3.04 ... close but too far?
  231. Connecting clusters 10 21 via atoms 29 98 r = 2.76
  232. Connecting clusters 10 23 via atoms 40 77 r = 2.78
  233. Clusters 10 24 closest atoms are 29 66 r = 2.99 ... close but too far?
  234. Connecting clusters 10 26 via atoms 40 93 r = 2.86
  235. Clusters 10 30 closest atoms are 40 148 r = 4.65 ... close but too far?
  236. Clusters 11 15 closest atoms are 45 42 r = 3.04 ... close but too far?
  237. Clusters 11 20 closest atoms are 122 62 r = 2.99 ... close but too far?
  238. Connecting clusters 11 28 via atoms 45 82 r = 2.78
  239. Clusters 12 16 closest atoms are 127 137 r = 3.04 ... close but too far?
  240. Connecting clusters 12 19 via atoms 127 96 r = 2.86
  241. Connecting clusters 12 29 via atoms 26 95 r = 2.76
  242. Clusters 13 15 closest atoms are 129 135 r = 3.04 ... close but too far?
  243. Connecting clusters 13 23 via atoms 30 99 r = 2.76
  244. Connecting clusters 13 25 via atoms 129 92 r = 2.86
  245. Clusters 13 30 closest atoms are 30 148 r = 2.90 ... close but too far?
  246. Clusters 14 16 closest atoms are 41 46 r = 3.04 ... close but too far?
  247. Connecting clusters 14 22 via atoms 41 76 r = 2.78
  248. Clusters 14 26 closest atoms are 132 68 r = 2.99 ... close but too far?
  249. Clusters 14 30 closest atoms are 41 147 r = 2.90 ... close but too far?
  250. Connecting clusters 15 20 via atoms 42 74 r = 2.78
  251. Connecting clusters 15 23 via atoms 135 99 r = 2.86
  252. Connecting clusters 15 25 via atoms 27 92 r = 2.76
  253. Clusters 15 28 closest atoms are 134 70 r = 2.99 ... close but too far?
  254. Clusters 15 30 closest atoms are 27 148 r = 4.27 ... close but too far?
  255. Connecting clusters 16 19 via atoms 31 96 r = 2.76
  256. Clusters 16 22 closest atoms are 136 64 r = 2.99 ... close but too far?
  257. Connecting clusters 16 26 via atoms 46 80 r = 2.78
  258. Connecting clusters 16 29 via atoms 137 95 r = 2.86
  259. Clusters 16 30 closest atoms are 46 147 r = 4.27 ... close but too far?
  260. Connecting clusters 17 18 via atoms 43 72 r = 2.78
  261. Connecting clusters 17 20 via atoms 32 97 r = 2.76
  262. Connecting clusters 17 21 via atoms 47 98 r = 2.86
  263. Clusters 17 23 closest atoms are 28 65 r = 2.99 ... close but too far?
  264. Connecting clusters 17 24 via atoms 47 78 r = 2.78
  265. Connecting clusters 17 26 via atoms 28 93 r = 2.76
  266. Connecting clusters 17 27 via atoms 43 94 r = 2.86
  267. Clusters 17 29 closest atoms are 32 71 r = 2.99 ... close but too far?
  268. Connecting clusters 18 21 via atoms 72 140 r = 2.80
  269. Clusters 18 24 closest atoms are 72 78 r = 4.59 ... close but too far?
  270. Clusters 18 27 closest atoms are 60 94 r = 2.92 ... close but too far?
  271. Clusters 18 29 closest atoms are 84 91 r = 4.29 ... close but too far?
  272. Connecting clusters 19 22 via atoms 73 86 r = 2.80
  273. Clusters 19 25 closest atoms are 73 79 r = 4.59 ... close but too far?
  274. Clusters 19 28 closest atoms are 61 90 r = 2.92 ... close but too far?
  275. Clusters 19 29 closest atoms are 96 95 r = 4.29 ... close but too far?
  276. Connecting clusters 20 23 via atoms 74 87 r = 2.80
  277. Clusters 20 26 closest atoms are 74 80 r = 4.83 ... close but too far?
  278. Clusters 20 27 closest atoms are 97 94 r = 4.29 ... close but too far?
  279. Clusters 20 28 closest atoms are 85 90 r = 4.29 ... close but too far?
  280. Clusters 20 29 closest atoms are 97 71 r = 2.92 ... close but too far?
  281. Clusters 21 24 closest atoms are 98 66 r = 2.92 ... close but too far?
  282. Clusters 21 26 closest atoms are 98 93 r = 4.29 ... close but too far?
  283. Clusters 21 27 closest atoms are 98 94 r = 4.61 ... close but too far?
  284. Clusters 22 25 closest atoms are 86 67 r = 2.92 ... close but too far?
  285. Clusters 22 26 closest atoms are 86 89 r = 4.29 ... close but too far?
  286. Clusters 22 28 closest atoms are 86 90 r = 4.61 ... close but too far?
  287. Connecting clusters 22 30 via atoms 86 147 r = 2.76
  288. Clusters 23 24 closest atoms are 87 88 r = 4.29 ... close but too far?
  289. Clusters 23 25 closest atoms are 99 92 r = 4.29 ... close but too far?
  290. Clusters 23 26 closest atoms are 65 93 r = 2.92 ... close but too far?
  291. Clusters 23 29 closest atoms are 65 71 r = 3.69 ... close but too far?
  292. Connecting clusters 23 30 via atoms 77 148 r = 2.78
  293. Connecting clusters 24 27 via atoms 78 94 r = 2.80
  294. Connecting clusters 25 28 via atoms 79 90 r = 2.80
  295. Clusters 25 30 closest atoms are 67 147 r = 2.99 ... close but too far?
  296. Connecting clusters 26 29 via atoms 80 91 r = 2.80
  297. Connecting clusters 26 30 via atoms 89 148 r = 2.86
  298. autoz: regenerating connections with new bonds
  299. autoz: The atoms group into disjoint clusters
  300. cluster 1: 1 2 3 4 5 6 7 8 9 10 11
  301. 12 13 14 15 16 17 18 19 20 21 22
  302. 23 24 25 26 27 28 29 30 31 32 33
  303. 34 35 36 37 38 39 40 41 42 43 44
  304. 45 46 47 48 49 50 51 52 53 54 55
  305. 56 57 58 59 60 61 62 63 64 65 66
  306. 67 68 69 70 71 72 73 74 75 76 77
  307. 78 79 80 81 82 83 84 85 86 87 88
  308. 89 90 91 92 93 94 95 96 97 98 99
  309. 100 101 102 103 104 105 106 107 108 109 110
  310. 111 112 113 114 115 116 117 118 119 120 121
  311. 122 123 124 125 126 127 128 129 130 131 132
  312. 133 134 135 136 137 138 139 140 141 142 143
  313. 144 145 146 147 148 149 150
  314. cluster 2: 151
  315. 2 autoz failed with cvr_scaling = 1.2 changing to 1.3
  316. autoz: The atoms group into disjoint clusters
  317. cluster 1: 1 21 33 100 101
  318. cluster 2: 2 34 102 103 104
  319. cluster 3: 3 22 105 106 107
  320. cluster 4: 4 18 108 109 110
  321. cluster 5: 5 37 111 112 113
  322. cluster 6: 6 23 38 114 115
  323. cluster 7: 7 19 35 116 117
  324. cluster 8: 8 20 24 36 39
  325. cluster 9: 9 25 44 118 119
  326. cluster 10: 10 29 40 120 121
  327. cluster 11: 11 45 122 123 124
  328. cluster 12: 12 26 125 126 127
  329. cluster 13: 13 30 128 129 130
  330. cluster 14: 14 41 131 132 133
  331. cluster 15: 15 27 42 134 135
  332. cluster 16: 16 31 46 136 137
  333. cluster 17: 17 28 32 43 47
  334. cluster 18: 48 60 72 84 138
  335. cluster 19: 49 61 73 96 139
  336. cluster 20: 50 62 74 85 97
  337. cluster 21: 51 63 75 98 140
  338. cluster 22: 52 64 76 86 141
  339. cluster 23: 53 65 77 87 99
  340. cluster 24: 54 66 78 88 142
  341. cluster 25: 55 67 79 92 143
  342. cluster 26: 56 68 80 89 93
  343. cluster 27: 57 69 81 94 144
  344. cluster 28: 58 70 82 90 145
  345. cluster 29: 59 71 83 91 95
  346. cluster 30: 146 147 148 149 150
  347. cluster 31: 151
  348. Connecting clusters 1 8 via atoms 33 39 r = 3.04
  349. Clusters 1 9 closest atoms are 33 44 r = 4.65 ... close but too far?
  350. Connecting clusters 1 11 via atoms 21 45 r = 2.90
  351. Connecting clusters 1 12 via atoms 100 126 r = 2.90
  352. Clusters 1 15 closest atoms are 21 42 r = 4.27 ... close but too far?
  353. Clusters 1 16 closest atoms are 33 31 r = 4.27 ... close but too far?
  354. Connecting clusters 1 19 via atoms 21 61 r = 2.99
  355. Connecting clusters 1 20 via atoms 33 85 r = 2.86
  356. Connecting clusters 1 28 via atoms 21 90 r = 2.76
  357. Connecting clusters 1 29 via atoms 33 83 r = 2.78
  358. Connecting clusters 2 6 via atoms 34 38 r = 3.04
  359. Connecting clusters 2 9 via atoms 102 119 r = 2.90
  360. Clusters 2 11 closest atoms are 102 123 r = 4.66 ... close but too far?
  361. Clusters 2 17 closest atoms are 34 32 r = 4.27 ... close but too far?
  362. Clusters 2 18 closest atoms are 34 60 r = 5.09 ... close but too far?
  363. Connecting clusters 2 20 via atoms 103 62 r = 2.99
  364. Connecting clusters 2 27 via atoms 34 81 r = 2.78
  365. Connecting clusters 3 7 via atoms 106 117 r = 3.04
  366. Connecting clusters 3 9 via atoms 107 118 r = 2.90
  367. Clusters 3 12 closest atoms are 22 26 r = 4.66 ... close but too far?
  368. Clusters 3 17 closest atoms are 22 43 r = 4.27 ... close but too far?
  369. Connecting clusters 3 18 via atoms 106 84 r = 2.86
  370. Connecting clusters 3 29 via atoms 22 91 r = 2.76
  371. Connecting clusters 4 6 via atoms 110 115 r = 3.04
  372. Connecting clusters 4 10 via atoms 18 40 r = 2.90
  373. Clusters 4 13 closest atoms are 18 30 r = 4.66 ... close but too far?
  374. Clusters 4 17 closest atoms are 18 47 r = 4.27 ... close but too far?
  375. Connecting clusters 4 23 via atoms 18 87 r = 2.76
  376. Connecting clusters 4 24 via atoms 110 88 r = 2.86
  377. Connecting clusters 5 7 via atoms 37 35 r = 3.04
  378. Connecting clusters 5 10 via atoms 37 29 r = 2.90
  379. Clusters 5 14 closest atoms are 112 131 r = 4.66 ... close but too far?
  380. Clusters 5 17 closest atoms are 37 28 r = 4.27 ... close but too far?
  381. Connecting clusters 5 21 via atoms 37 75 r = 2.78
  382. Clusters 5 24 closest atoms are 37 66 r = 5.09 ... close but too far?
  383. Connecting clusters 5 26 via atoms 111 68 r = 2.99
  384. Clusters 6 9 closest atoms are 38 25 r = 4.27 ... close but too far?
  385. Clusters 6 10 closest atoms are 23 40 r = 4.27 ... close but too far?
  386. Clusters 6 15 closest atoms are 38 42 r = 4.65 ... close but too far?
  387. Connecting clusters 6 17 via atoms 38 32 r = 2.90
  388. Connecting clusters 6 20 via atoms 38 74 r = 2.78
  389. Connecting clusters 6 23 via atoms 115 87 r = 2.86
  390. Connecting clusters 6 24 via atoms 23 88 r = 2.76
  391. Connecting clusters 6 27 via atoms 114 69 r = 2.99
  392. Clusters 6 29 closest atoms are 38 71 r = 5.09 ... close but too far?
  393. Clusters 7 9 closest atoms are 19 44 r = 4.27 ... close but too far?
  394. Clusters 7 10 closest atoms are 35 29 r = 4.27 ... close but too far?
  395. Clusters 7 16 closest atoms are 35 46 r = 4.65 ... close but too far?
  396. Connecting clusters 7 17 via atoms 35 28 r = 2.90
  397. Connecting clusters 7 18 via atoms 19 84 r = 2.76
  398. Connecting clusters 7 21 via atoms 116 63 r = 2.99
  399. Clusters 7 23 closest atoms are 35 65 r = 5.09 ... close but too far?
  400. Connecting clusters 7 26 via atoms 35 80 r = 2.78
  401. Connecting clusters 7 29 via atoms 117 91 r = 2.86
  402. Clusters 8 11 closest atoms are 20 45 r = 4.27 ... close but too far?
  403. Clusters 8 12 closest atoms are 39 26 r = 4.27 ... close but too far?
  404. Clusters 8 13 closest atoms are 36 30 r = 4.27 ... close but too far?
  405. Clusters 8 14 closest atoms are 24 41 r = 4.27 ... close but too far?
  406. Connecting clusters 8 15 via atoms 36 27 r = 2.90
  407. Connecting clusters 8 16 via atoms 24 46 r = 2.90
  408. Clusters 8 17 closest atoms are 20 32 r = 4.66 ... close but too far?
  409. Connecting clusters 8 19 via atoms 39 73 r = 2.78
  410. Connecting clusters 8 20 via atoms 20 85 r = 2.76
  411. Connecting clusters 8 22 via atoms 36 86 r = 2.86
  412. Connecting clusters 8 23 via atoms 24 65 r = 2.99
  413. Connecting clusters 8 25 via atoms 36 79 r = 2.78
  414. Connecting clusters 8 26 via atoms 24 89 r = 2.76
  415. Connecting clusters 8 28 via atoms 39 90 r = 2.86
  416. Connecting clusters 8 29 via atoms 20 71 r = 2.99
  417. Connecting clusters 8 30 via atoms 36 148 r = 3.04
  418. Connecting clusters 9 17 via atoms 44 43 r = 3.04
  419. Connecting clusters 9 18 via atoms 25 60 r = 2.99
  420. Connecting clusters 9 20 via atoms 44 97 r = 2.86
  421. Connecting clusters 9 27 via atoms 25 94 r = 2.76
  422. Connecting clusters 9 29 via atoms 44 83 r = 2.78
  423. Connecting clusters 10 17 via atoms 40 47 r = 3.04
  424. Connecting clusters 10 21 via atoms 29 98 r = 2.76
  425. Connecting clusters 10 23 via atoms 40 77 r = 2.78
  426. Connecting clusters 10 24 via atoms 29 66 r = 2.99
  427. Connecting clusters 10 26 via atoms 40 93 r = 2.86
  428. Clusters 10 30 closest atoms are 40 148 r = 4.65 ... close but too far?
  429. Connecting clusters 11 15 via atoms 45 42 r = 3.04
  430. Clusters 11 19 closest atoms are 45 61 r = 5.09 ... close but too far?
  431. Connecting clusters 11 20 via atoms 122 62 r = 2.99
  432. Connecting clusters 11 28 via atoms 45 82 r = 2.78
  433. Connecting clusters 12 16 via atoms 127 137 r = 3.04
  434. Connecting clusters 12 19 via atoms 127 96 r = 2.86
  435. Connecting clusters 12 29 via atoms 26 95 r = 2.76
  436. Connecting clusters 13 15 via atoms 129 135 r = 3.04
  437. Connecting clusters 13 23 via atoms 30 99 r = 2.76
  438. Connecting clusters 13 25 via atoms 129 92 r = 2.86
  439. Connecting clusters 13 30 via atoms 30 148 r = 2.90
  440. Connecting clusters 14 16 via atoms 41 46 r = 3.04
  441. Connecting clusters 14 22 via atoms 41 76 r = 2.78
  442. Clusters 14 25 closest atoms are 41 67 r = 5.09 ... close but too far?
  443. Connecting clusters 14 26 via atoms 132 68 r = 2.99
  444. Connecting clusters 14 30 via atoms 41 147 r = 2.90
  445. Connecting clusters 15 20 via atoms 42 74 r = 2.78
  446. Connecting clusters 15 23 via atoms 135 99 r = 2.86
  447. Connecting clusters 15 25 via atoms 27 92 r = 2.76
  448. Connecting clusters 15 28 via atoms 134 70 r = 2.99
  449. Clusters 15 29 closest atoms are 42 71 r = 5.09 ... close but too far?
  450. Clusters 15 30 closest atoms are 27 148 r = 4.27 ... close but too far?
  451. Connecting clusters 16 19 via atoms 31 96 r = 2.76
  452. Connecting clusters 16 22 via atoms 136 64 r = 2.99
  453. Clusters 16 23 closest atoms are 46 65 r = 5.09 ... close but too far?
  454. Connecting clusters 16 26 via atoms 46 80 r = 2.78
  455. Connecting clusters 16 29 via atoms 137 95 r = 2.86
  456. Clusters 16 30 closest atoms are 46 147 r = 4.27 ... close but too far?
  457. Connecting clusters 17 18 via atoms 43 72 r = 2.78
  458. Connecting clusters 17 20 via atoms 32 97 r = 2.76
  459. Connecting clusters 17 21 via atoms 47 98 r = 2.86
  460. Connecting clusters 17 23 via atoms 28 65 r = 2.99
  461. Connecting clusters 17 24 via atoms 47 78 r = 2.78
  462. Connecting clusters 17 26 via atoms 28 93 r = 2.76
  463. Connecting clusters 17 27 via atoms 43 94 r = 2.86
  464. Connecting clusters 17 29 via atoms 32 71 r = 2.99
  465. Connecting clusters 18 21 via atoms 72 140 r = 2.80
  466. Clusters 18 24 closest atoms are 72 78 r = 4.59 ... close but too far?
  467. Connecting clusters 18 27 via atoms 60 94 r = 2.92
  468. Clusters 18 29 closest atoms are 84 91 r = 4.29 ... close but too far?
  469. Connecting clusters 19 22 via atoms 73 86 r = 2.80
  470. Clusters 19 25 closest atoms are 73 79 r = 4.59 ... close but too far?
  471. Connecting clusters 19 28 via atoms 61 90 r = 2.92
  472. Clusters 19 29 closest atoms are 96 95 r = 4.29 ... close but too far?
  473. Connecting clusters 20 23 via atoms 74 87 r = 2.80
  474. Clusters 20 26 closest atoms are 74 80 r = 4.83 ... close but too far?
  475. Clusters 20 27 closest atoms are 97 94 r = 4.29 ... close but too far?
  476. Clusters 20 28 closest atoms are 85 90 r = 4.29 ... close but too far?
  477. Connecting clusters 20 29 via atoms 97 71 r = 2.92
  478. Connecting clusters 21 24 via atoms 98 66 r = 2.92
  479. Clusters 21 26 closest atoms are 98 93 r = 4.29 ... close but too far?
  480. Clusters 21 27 closest atoms are 98 94 r = 4.61 ... close but too far?
  481. Connecting clusters 22 25 via atoms 86 67 r = 2.92
  482. Clusters 22 26 closest atoms are 86 89 r = 4.29 ... close but too far?
  483. Clusters 22 28 closest atoms are 86 90 r = 4.61 ... close but too far?
  484. Connecting clusters 22 30 via atoms 86 147 r = 2.76
  485. Clusters 23 24 closest atoms are 87 88 r = 4.29 ... close but too far?
  486. Clusters 23 25 closest atoms are 99 92 r = 4.29 ... close but too far?
  487. Connecting clusters 23 26 via atoms 65 93 r = 2.92
  488. Clusters 23 29 closest atoms are 65 71 r = 3.69 ... close but too far?
  489. Connecting clusters 23 30 via atoms 77 148 r = 2.78
  490. Connecting clusters 24 27 via atoms 78 94 r = 2.80
  491. Connecting clusters 25 28 via atoms 79 90 r = 2.80
  492. Connecting clusters 25 30 via atoms 67 147 r = 2.99
  493. Connecting clusters 26 29 via atoms 80 91 r = 2.80
  494. Connecting clusters 26 30 via atoms 89 148 r = 2.86
  495. autoz: regenerating connections with new bonds
  496. autoz: The atoms group into disjoint clusters
  497. cluster 1: 1 2 3 4 5 6 7 8 9 10 11
  498. 12 13 14 15 16 17 18 19 20 21 22
  499. 23 24 25 26 27 28 29 30 31 32 33
  500. 34 35 36 37 38 39 40 41 42 43 44
  501. 45 46 47 48 49 50 51 52 53 54 55
  502. 56 57 58 59 60 61 62 63 64 65 66
  503. 67 68 69 70 71 72 73 74 75 76 77
  504. 78 79 80 81 82 83 84 85 86 87 88
  505. 89 90 91 92 93 94 95 96 97 98 99
  506. 100 101 102 103 104 105 106 107 108 109 110
  507. 111 112 113 114 115 116 117 118 119 120 121
  508. 122 123 124 125 126 127 128 129 130 131 132
  509. 133 134 135 136 137 138 139 140 141 142 143
  510. 144 145 146 147 148 149 150
  511. cluster 2: 151
  512. 4 autoz failed with cvr_scaling = 1.3 changing to 1.4
  513. autoz: The atoms group into disjoint clusters
  514. cluster 1: 1 21 33 100 101
  515. cluster 2: 2 34 102 103 104
  516. cluster 3: 3 22 105 106 107
  517. cluster 4: 4 18 108 109 110
  518. cluster 5: 5 37 111 112 113
  519. cluster 6: 6 23 38 114 115
  520. cluster 7: 7 19 35 116 117
  521. cluster 8: 8 20 24 36 39
  522. cluster 9: 9 25 44 118 119
  523. cluster 10: 10 29 40 120 121
  524. cluster 11: 11 45 122 123 124
  525. cluster 12: 12 26 125 126 127
  526. cluster 13: 13 30 128 129 130
  527. cluster 14: 14 41 131 132 133
  528. cluster 15: 15 27 42 134 135
  529. cluster 16: 16 31 46 136 137
  530. cluster 17: 17 28 32 43 47
  531. cluster 18: 48 60 72 84 138
  532. cluster 19: 49 61 73 96 139
  533. cluster 20: 50 62 74 85 97
  534. cluster 21: 51 63 75 98 140
  535. cluster 22: 52 64 76 86 141
  536. cluster 23: 53 65 77 87 99
  537. cluster 24: 54 66 78 88 142
  538. cluster 25: 55 67 79 92 143
  539. cluster 26: 56 68 80 89 93
  540. cluster 27: 57 69 81 94 144
  541. cluster 28: 58 70 82 90 145
  542. cluster 29: 59 71 83 91 95
  543. cluster 30: 146 147 148 149 150
  544. cluster 31: 151
  545. Connecting clusters 1 8 via atoms 33 39 r = 3.04
  546. Clusters 1 9 closest atoms are 33 44 r = 4.65 ... close but too far?
  547. Connecting clusters 1 11 via atoms 21 45 r = 2.90
  548. Connecting clusters 1 12 via atoms 100 126 r = 2.90
  549. Clusters 1 15 closest atoms are 21 42 r = 4.27 ... close but too far?
  550. Clusters 1 16 closest atoms are 33 31 r = 4.27 ... close but too far?
  551. Connecting clusters 1 19 via atoms 21 61 r = 2.99
  552. Connecting clusters 1 20 via atoms 33 85 r = 2.86
  553. Connecting clusters 1 28 via atoms 21 90 r = 2.76
  554. Connecting clusters 1 29 via atoms 33 83 r = 2.78
  555. Connecting clusters 2 6 via atoms 34 38 r = 3.04
  556. Connecting clusters 2 9 via atoms 102 119 r = 2.90
  557. Clusters 2 11 closest atoms are 102 123 r = 4.66 ... close but too far?
  558. Clusters 2 17 closest atoms are 34 32 r = 4.27 ... close but too far?
  559. Clusters 2 18 closest atoms are 34 60 r = 5.09 ... close but too far?
  560. Connecting clusters 2 20 via atoms 103 62 r = 2.99
  561. Connecting clusters 2 27 via atoms 34 81 r = 2.78
  562. Connecting clusters 3 7 via atoms 106 117 r = 3.04
  563. Connecting clusters 3 9 via atoms 107 118 r = 2.90
  564. Clusters 3 12 closest atoms are 22 26 r = 4.66 ... close but too far?
  565. Clusters 3 17 closest atoms are 22 43 r = 4.27 ... close but too far?
  566. Connecting clusters 3 18 via atoms 106 84 r = 2.86
  567. Connecting clusters 3 29 via atoms 22 91 r = 2.76
  568. Connecting clusters 4 6 via atoms 110 115 r = 3.04
  569. Connecting clusters 4 10 via atoms 18 40 r = 2.90
  570. Clusters 4 13 closest atoms are 18 30 r = 4.66 ... close but too far?
  571. Clusters 4 17 closest atoms are 18 47 r = 4.27 ... close but too far?
  572. Connecting clusters 4 23 via atoms 18 87 r = 2.76
  573. Connecting clusters 4 24 via atoms 110 88 r = 2.86
  574. Connecting clusters 5 7 via atoms 37 35 r = 3.04
  575. Connecting clusters 5 10 via atoms 37 29 r = 2.90
  576. Clusters 5 14 closest atoms are 112 131 r = 4.66 ... close but too far?
  577. Clusters 5 17 closest atoms are 37 28 r = 4.27 ... close but too far?
  578. Connecting clusters 5 21 via atoms 37 75 r = 2.78
  579. Clusters 5 24 closest atoms are 37 66 r = 5.09 ... close but too far?
  580. Connecting clusters 5 26 via atoms 111 68 r = 2.99
  581. Clusters 6 9 closest atoms are 38 25 r = 4.27 ... close but too far?
  582. Clusters 6 10 closest atoms are 23 40 r = 4.27 ... close but too far?
  583. Clusters 6 15 closest atoms are 38 42 r = 4.65 ... close but too far?
  584. Connecting clusters 6 17 via atoms 38 32 r = 2.90
  585. Connecting clusters 6 20 via atoms 38 74 r = 2.78
  586. Connecting clusters 6 23 via atoms 115 87 r = 2.86
  587. Connecting clusters 6 24 via atoms 23 88 r = 2.76
  588. Connecting clusters 6 27 via atoms 114 69 r = 2.99
  589. Clusters 6 29 closest atoms are 38 71 r = 5.09 ... close but too far?
  590. Clusters 7 9 closest atoms are 19 44 r = 4.27 ... close but too far?
  591. Clusters 7 10 closest atoms are 35 29 r = 4.27 ... close but too far?
  592. Clusters 7 16 closest atoms are 35 46 r = 4.65 ... close but too far?
  593. Connecting clusters 7 17 via atoms 35 28 r = 2.90
  594. Connecting clusters 7 18 via atoms 19 84 r = 2.76
  595. Connecting clusters 7 21 via atoms 116 63 r = 2.99
  596. Clusters 7 23 closest atoms are 35 65 r = 5.09 ... close but too far?
  597. Connecting clusters 7 26 via atoms 35 80 r = 2.78
  598. Connecting clusters 7 29 via atoms 117 91 r = 2.86
  599. Clusters 8 11 closest atoms are 20 45 r = 4.27 ... close but too far?
  600. Clusters 8 12 closest atoms are 39 26 r = 4.27 ... close but too far?
  601. Clusters 8 13 closest atoms are 36 30 r = 4.27 ... close but too far?
  602. Clusters 8 14 closest atoms are 24 41 r = 4.27 ... close but too far?
  603. Connecting clusters 8 15 via atoms 36 27 r = 2.90
  604. Connecting clusters 8 16 via atoms 24 46 r = 2.90
  605. Clusters 8 17 closest atoms are 20 32 r = 4.66 ... close but too far?
  606. Connecting clusters 8 19 via atoms 39 73 r = 2.78
  607. Connecting clusters 8 20 via atoms 20 85 r = 2.76
  608. Connecting clusters 8 22 via atoms 36 86 r = 2.86
  609. Connecting clusters 8 23 via atoms 24 65 r = 2.99
  610. Connecting clusters 8 25 via atoms 36 79 r = 2.78
  611. Connecting clusters 8 26 via atoms 24 89 r = 2.76
  612. Connecting clusters 8 28 via atoms 39 90 r = 2.86
  613. Connecting clusters 8 29 via atoms 20 71 r = 2.99
  614. Connecting clusters 8 30 via atoms 36 148 r = 3.04
  615. Connecting clusters 9 17 via atoms 44 43 r = 3.04
  616. Connecting clusters 9 18 via atoms 25 60 r = 2.99
  617. Connecting clusters 9 20 via atoms 44 97 r = 2.86
  618. Connecting clusters 9 27 via atoms 25 94 r = 2.76
  619. Connecting clusters 9 29 via atoms 44 83 r = 2.78
  620. Connecting clusters 10 17 via atoms 40 47 r = 3.04
  621. Connecting clusters 10 21 via atoms 29 98 r = 2.76
  622. Connecting clusters 10 23 via atoms 40 77 r = 2.78
  623. Connecting clusters 10 24 via atoms 29 66 r = 2.99
  624. Connecting clusters 10 26 via atoms 40 93 r = 2.86
  625. Clusters 10 30 closest atoms are 40 148 r = 4.65 ... close but too far?
  626. Connecting clusters 11 15 via atoms 45 42 r = 3.04
  627. Clusters 11 19 closest atoms are 45 61 r = 5.09 ... close but too far?
  628. Connecting clusters 11 20 via atoms 122 62 r = 2.99
  629. Connecting clusters 11 28 via atoms 45 82 r = 2.78
  630. Connecting clusters 12 16 via atoms 127 137 r = 3.04
  631. Connecting clusters 12 19 via atoms 127 96 r = 2.86
  632. Connecting clusters 12 29 via atoms 26 95 r = 2.76
  633. Connecting clusters 13 15 via atoms 129 135 r = 3.04
  634. Connecting clusters 13 23 via atoms 30 99 r = 2.76
  635. Connecting clusters 13 25 via atoms 129 92 r = 2.86
  636. Connecting clusters 13 30 via atoms 30 148 r = 2.90
  637. Connecting clusters 14 16 via atoms 41 46 r = 3.04
  638. Connecting clusters 14 22 via atoms 41 76 r = 2.78
  639. Clusters 14 25 closest atoms are 41 67 r = 5.09 ... close but too far?
  640. Connecting clusters 14 26 via atoms 132 68 r = 2.99
  641. Connecting clusters 14 30 via atoms 41 147 r = 2.90
  642. Connecting clusters 15 20 via atoms 42 74 r = 2.78
  643. Connecting clusters 15 23 via atoms 135 99 r = 2.86
  644. Connecting clusters 15 25 via atoms 27 92 r = 2.76
  645. Connecting clusters 15 28 via atoms 134 70 r = 2.99
  646. Clusters 15 29 closest atoms are 42 71 r = 5.09 ... close but too far?
  647. Clusters 15 30 closest atoms are 27 148 r = 4.27 ... close but too far?
  648. Connecting clusters 16 19 via atoms 31 96 r = 2.76
  649. Connecting clusters 16 22 via atoms 136 64 r = 2.99
  650. Clusters 16 23 closest atoms are 46 65 r = 5.09 ... close but too far?
  651. Connecting clusters 16 26 via atoms 46 80 r = 2.78
  652. Connecting clusters 16 29 via atoms 137 95 r = 2.86
  653. Clusters 16 30 closest atoms are 46 147 r = 4.27 ... close but too far?
  654. Connecting clusters 17 18 via atoms 43 72 r = 2.78
  655. Connecting clusters 17 20 via atoms 32 97 r = 2.76
  656. Connecting clusters 17 21 via atoms 47 98 r = 2.86
  657. Connecting clusters 17 23 via atoms 28 65 r = 2.99
  658. Connecting clusters 17 24 via atoms 47 78 r = 2.78
  659. Connecting clusters 17 26 via atoms 28 93 r = 2.76
  660. Connecting clusters 17 27 via atoms 43 94 r = 2.86
  661. Connecting clusters 17 29 via atoms 32 71 r = 2.99
  662. Connecting clusters 18 21 via atoms 72 140 r = 2.80
  663. Clusters 18 24 closest atoms are 72 78 r = 4.59 ... close but too far?
  664. Connecting clusters 18 27 via atoms 60 94 r = 2.92
  665. Clusters 18 29 closest atoms are 84 91 r = 4.29 ... close but too far?
  666. Connecting clusters 19 22 via atoms 73 86 r = 2.80
  667. Clusters 19 25 closest atoms are 73 79 r = 4.59 ... close but too far?
  668. Connecting clusters 19 28 via atoms 61 90 r = 2.92
  669. Clusters 19 29 closest atoms are 96 95 r = 4.29 ... close but too far?
  670. Connecting clusters 20 23 via atoms 74 87 r = 2.80
  671. Clusters 20 26 closest atoms are 74 80 r = 4.83 ... close but too far?
  672. Clusters 20 27 closest atoms are 97 94 r = 4.29 ... close but too far?
  673. Clusters 20 28 closest atoms are 85 90 r = 4.29 ... close but too far?
  674. Connecting clusters 20 29 via atoms 97 71 r = 2.92
  675. Connecting clusters 21 24 via atoms 98 66 r = 2.92
  676. Clusters 21 26 closest atoms are 98 93 r = 4.29 ... close but too far?
  677. Clusters 21 27 closest atoms are 98 94 r = 4.61 ... close but too far?
  678. Clusters 21 29 closest atoms are 98 91 r = 5.14 ... close but too far?
  679. Connecting clusters 22 25 via atoms 86 67 r = 2.92
  680. Clusters 22 26 closest atoms are 86 89 r = 4.29 ... close but too far?
  681. Clusters 22 28 closest atoms are 86 90 r = 4.61 ... close but too far?
  682. Clusters 22 29 closest atoms are 86 95 r = 5.14 ... close but too far?
  683. Connecting clusters 22 30 via atoms 86 147 r = 2.76
  684. Clusters 23 24 closest atoms are 87 88 r = 4.29 ... close but too far?
  685. Clusters 23 25 closest atoms are 99 92 r = 4.29 ... close but too far?
  686. Connecting clusters 23 26 via atoms 65 93 r = 2.92
  687. Clusters 23 27 closest atoms are 87 94 r = 5.14 ... close but too far?
  688. Clusters 23 28 closest atoms are 99 90 r = 5.14 ... close but too far?
  689. Clusters 23 29 closest atoms are 65 71 r = 3.69 ... close but too far?
  690. Connecting clusters 23 30 via atoms 77 148 r = 2.78
  691. Connecting clusters 24 27 via atoms 78 94 r = 2.80
  692. Connecting clusters 25 28 via atoms 79 90 r = 2.80
  693. Connecting clusters 25 30 via atoms 67 147 r = 2.99
  694. Connecting clusters 26 29 via atoms 80 91 r = 2.80
  695. Connecting clusters 26 30 via atoms 89 148 r = 2.86
  696. autoz: regenerating connections with new bonds
  697. autoz: The atoms group into disjoint clusters
  698. cluster 1: 1 2 3 4 5 6 7 8 9 10 11
  699. 12 13 14 15 16 17 18 19 20 21 22
  700. 23 24 25 26 27 28 29 30 31 32 33
  701. 34 35 36 37 38 39 40 41 42 43 44
  702. 45 46 47 48 49 50 51 52 53 54 55
  703. 56 57 58 59 60 61 62 63 64 65 66
  704. 67 68 69 70 71 72 73 74 75 76 77
  705. 78 79 80 81 82 83 84 85 86 87 88
  706. 89 90 91 92 93 94 95 96 97 98 99
  707. 100 101 102 103 104 105 106 107 108 109 110
  708. 111 112 113 114 115 116 117 118 119 120 121
  709. 122 123 124 125 126 127 128 129 130 131 132
  710. 133 134 135 136 137 138 139 140 141 142 143
  711. 144 145 146 147 148 149 150
  712. cluster 2: 151
  713. 6 autoz failed with cvr_scaling = 1.4 changing to 1.5
  714. autoz: The atoms group into disjoint clusters
  715. cluster 1: 1 21 33 100 101
  716. cluster 2: 2 34 102 103 104
  717. cluster 3: 3 22 105 106 107
  718. cluster 4: 4 18 108 109 110
  719. cluster 5: 5 37 111 112 113
  720. cluster 6: 6 23 38 114 115
  721. cluster 7: 7 19 35 116 117
  722. cluster 8: 8 20 24 36 39
  723. cluster 9: 9 25 44 118 119
  724. cluster 10: 10 29 40 120 121
  725. cluster 11: 11 45 122 123 124
  726. cluster 12: 12 26 125 126 127
  727. cluster 13: 13 30 128 129 130
  728. cluster 14: 14 41 131 132 133
  729. cluster 15: 15 27 42 134 135
  730. cluster 16: 16 31 46 136 137
  731. cluster 17: 17 28 32 43 47
  732. cluster 18: 48 60 72 84 138
  733. cluster 19: 49 61 73 96 139
  734. cluster 20: 50 62 74 85 97
  735. cluster 21: 51 63 75 98 140
  736. cluster 22: 52 64 76 86 141
  737. cluster 23: 53 65 77 87 99
  738. cluster 24: 54 66 78 88 142
  739. cluster 25: 55 67 79 92 143
  740. cluster 26: 56 68 80 89 93
  741. cluster 27: 57 69 81 94 144
  742. cluster 28: 58 70 82 90 145
  743. cluster 29: 59 71 83 91 95
  744. cluster 30: 146 147 148 149 150
  745. cluster 31: 151
  746. Clusters 1 2 closest atoms are 101 102 r = 5.49 ... close but too far?
  747. Clusters 1 3 closest atoms are 33 22 r = 5.49 ... close but too far?
  748. Connecting clusters 1 8 via atoms 33 39 r = 3.04
  749. Clusters 1 9 closest atoms are 33 44 r = 4.65 ... close but too far?
  750. Connecting clusters 1 11 via atoms 21 45 r = 2.90
  751. Connecting clusters 1 12 via atoms 100 126 r = 2.90
  752. Clusters 1 15 closest atoms are 21 42 r = 4.27 ... close but too far?
  753. Clusters 1 16 closest atoms are 33 31 r = 4.27 ... close but too far?
  754. Connecting clusters 1 19 via atoms 21 61 r = 2.99
  755. Connecting clusters 1 20 via atoms 33 85 r = 2.86
  756. Clusters 1 25 closest atoms are 21 79 r = 5.42 ... close but too far?
  757. Clusters 1 26 closest atoms are 33 80 r = 5.40 ... close but too far?
  758. Connecting clusters 1 28 via atoms 21 90 r = 2.76
  759. Connecting clusters 1 29 via atoms 33 83 r = 2.78
  760. Connecting clusters 2 6 via atoms 34 38 r = 3.04
  761. Connecting clusters 2 9 via atoms 102 119 r = 2.90
  762. Clusters 2 11 closest atoms are 102 123 r = 4.66 ... close but too far?
  763. Clusters 2 17 closest atoms are 34 32 r = 4.27 ... close but too far?
  764. Clusters 2 18 closest atoms are 34 60 r = 5.09 ... close but too far?
  765. Connecting clusters 2 20 via atoms 103 62 r = 2.99
  766. Clusters 2 24 closest atoms are 34 78 r = 5.40 ... close but too far?
  767. Connecting clusters 2 27 via atoms 34 81 r = 2.78
  768. Connecting clusters 3 7 via atoms 106 117 r = 3.04
  769. Connecting clusters 3 9 via atoms 107 118 r = 2.90
  770. Clusters 3 12 closest atoms are 22 26 r = 4.66 ... close but too far?
  771. Clusters 3 17 closest atoms are 22 43 r = 4.27 ... close but too far?
  772. Connecting clusters 3 18 via atoms 106 84 r = 2.86
  773. Clusters 3 20 closest atoms are 22 97 r = 5.49 ... close but too far?
  774. Clusters 3 26 closest atoms are 22 80 r = 5.42 ... close but too far?
  775. Connecting clusters 3 29 via atoms 22 91 r = 2.76
  776. Connecting clusters 4 6 via atoms 110 115 r = 3.04
  777. Connecting clusters 4 10 via atoms 18 40 r = 2.90
  778. Clusters 4 13 closest atoms are 18 30 r = 4.66 ... close but too far?
  779. Clusters 4 17 closest atoms are 18 47 r = 4.27 ... close but too far?
  780. Clusters 4 20 closest atoms are 18 74 r = 5.42 ... close but too far?
  781. Connecting clusters 4 23 via atoms 18 87 r = 2.76
  782. Connecting clusters 4 24 via atoms 110 88 r = 2.86
  783. Clusters 4 26 closest atoms are 18 93 r = 5.49 ... close but too far?
  784. Clusters 4 30 closest atoms are 18 148 r = 5.49 ... close but too far?
  785. Connecting clusters 5 7 via atoms 37 35 r = 3.04
  786. Connecting clusters 5 10 via atoms 37 29 r = 2.90
  787. Clusters 5 14 closest atoms are 112 131 r = 4.66 ... close but too far?
  788. Clusters 5 17 closest atoms are 37 28 r = 4.27 ... close but too far?
  789. Clusters 5 18 closest atoms are 37 72 r = 5.40 ... close but too far?
  790. Connecting clusters 5 21 via atoms 37 75 r = 2.78
  791. Clusters 5 24 closest atoms are 37 66 r = 5.09 ... close but too far?
  792. Connecting clusters 5 26 via atoms 111 68 r = 2.99
  793. Clusters 5 30 closest atoms are 112 150 r = 5.49 ... close but too far?
  794. Clusters 6 8 closest atoms are 38 20 r = 5.49 ... close but too far?
  795. Clusters 6 9 closest atoms are 38 25 r = 4.27 ... close but too far?
  796. Clusters 6 10 closest atoms are 23 40 r = 4.27 ... close but too far?
  797. Clusters 6 15 closest atoms are 38 42 r = 4.65 ... close but too far?
  798. Connecting clusters 6 17 via atoms 38 32 r = 2.90
  799. Connecting clusters 6 20 via atoms 38 74 r = 2.78
  800. Clusters 6 21 closest atoms are 23 98 r = 5.49 ... close but too far?
  801. Connecting clusters 6 23 via atoms 115 87 r = 2.86
  802. Connecting clusters 6 24 via atoms 23 88 r = 2.76
  803. Connecting clusters 6 27 via atoms 114 69 r = 2.99
  804. Clusters 6 29 closest atoms are 38 71 r = 5.09 ... close but too far?
  805. Clusters 7 8 closest atoms are 35 24 r = 5.49 ... close but too far?
  806. Clusters 7 9 closest atoms are 19 44 r = 4.27 ... close but too far?
  807. Clusters 7 10 closest atoms are 35 29 r = 4.27 ... close but too far?
  808. Clusters 7 16 closest atoms are 35 46 r = 4.65 ... close but too far?
  809. Connecting clusters 7 17 via atoms 35 28 r = 2.90
  810. Connecting clusters 7 18 via atoms 19 84 r = 2.76
  811. Connecting clusters 7 21 via atoms 116 63 r = 2.99
  812. Clusters 7 23 closest atoms are 35 65 r = 5.09 ... close but too far?
  813. Connecting clusters 7 26 via atoms 35 80 r = 2.78
  814. Clusters 7 27 closest atoms are 19 94 r = 5.49 ... close but too far?
  815. Connecting clusters 7 29 via atoms 117 91 r = 2.86
  816. Clusters 8 11 closest atoms are 20 45 r = 4.27 ... close but too far?
  817. Clusters 8 12 closest atoms are 39 26 r = 4.27 ... close but too far?
  818. Clusters 8 13 closest atoms are 36 30 r = 4.27 ... close but too far?
  819. Clusters 8 14 closest atoms are 24 41 r = 4.27 ... close but too far?
  820. Connecting clusters 8 15 via atoms 36 27 r = 2.90
  821. Connecting clusters 8 16 via atoms 24 46 r = 2.90
  822. Clusters 8 17 closest atoms are 20 32 r = 4.66 ... close but too far?
  823. Connecting clusters 8 19 via atoms 39 73 r = 2.78
  824. Connecting clusters 8 20 via atoms 20 85 r = 2.76
  825. Connecting clusters 8 22 via atoms 36 86 r = 2.86
  826. Connecting clusters 8 23 via atoms 24 65 r = 2.99
  827. Connecting clusters 8 25 via atoms 36 79 r = 2.78
  828. Connecting clusters 8 26 via atoms 24 89 r = 2.76
  829. Connecting clusters 8 28 via atoms 39 90 r = 2.86
  830. Connecting clusters 8 29 via atoms 20 71 r = 2.99
  831. Connecting clusters 8 30 via atoms 36 148 r = 3.04
  832. Clusters 9 11 closest atoms are 119 123 r = 5.49 ... close but too far?
  833. Clusters 9 12 closest atoms are 44 26 r = 5.49 ... close but too far?
  834. Connecting clusters 9 17 via atoms 44 43 r = 3.04
  835. Connecting clusters 9 18 via atoms 25 60 r = 2.99
  836. Connecting clusters 9 20 via atoms 44 97 r = 2.86
  837. Clusters 9 24 closest atoms are 25 78 r = 5.42 ... close but too far?
  838. Clusters 9 26 closest atoms are 44 80 r = 5.40 ... close but too far?
  839. Connecting clusters 9 27 via atoms 25 94 r = 2.76
  840. Connecting clusters 9 29 via atoms 44 83 r = 2.78
  841. Clusters 10 13 closest atoms are 40 30 r = 5.49 ... close but too far?
  842. Clusters 10 14 closest atoms are 121 131 r = 5.49 ... close but too far?
  843. Connecting clusters 10 17 via atoms 40 47 r = 3.04
  844. Clusters 10 18 closest atoms are 29 72 r = 5.42 ... close but too far?
  845. Clusters 10 20 closest atoms are 40 74 r = 5.40 ... close but too far?
  846. Connecting clusters 10 21 via atoms 29 98 r = 2.76
  847. Connecting clusters 10 23 via atoms 40 77 r = 2.78
  848. Connecting clusters 10 24 via atoms 29 66 r = 2.99
  849. Connecting clusters 10 26 via atoms 40 93 r = 2.86
  850. Clusters 10 30 closest atoms are 40 148 r = 4.65 ... close but too far?
  851. Connecting clusters 11 15 via atoms 45 42 r = 3.04
  852. Clusters 11 19 closest atoms are 45 61 r = 5.09 ... close but too far?
  853. Connecting clusters 11 20 via atoms 122 62 r = 2.99
  854. Clusters 11 25 closest atoms are 45 79 r = 5.40 ... close but too far?
  855. Connecting clusters 11 28 via atoms 45 82 r = 2.78
  856. Connecting clusters 12 16 via atoms 127 137 r = 3.04
  857. Connecting clusters 12 19 via atoms 127 96 r = 2.86
  858. Clusters 12 20 closest atoms are 26 85 r = 5.49 ... close but too far?
  859. Clusters 12 26 closest atoms are 26 80 r = 5.42 ... close but too far?
  860. Connecting clusters 12 29 via atoms 26 95 r = 2.76
  861. Connecting clusters 13 15 via atoms 129 135 r = 3.04
  862. Clusters 13 20 closest atoms are 30 74 r = 5.42 ... close but too far?
  863. Connecting clusters 13 23 via atoms 30 99 r = 2.76
  864. Connecting clusters 13 25 via atoms 129 92 r = 2.86
  865. Clusters 13 26 closest atoms are 30 89 r = 5.49 ... close but too far?
  866. Connecting clusters 13 30 via atoms 30 148 r = 2.90
  867. Connecting clusters 14 16 via atoms 41 46 r = 3.04
  868. Clusters 14 19 closest atoms are 41 73 r = 5.40 ... close but too far?
  869. Connecting clusters 14 22 via atoms 41 76 r = 2.78
  870. Clusters 14 25 closest atoms are 41 67 r = 5.09 ... close but too far?
  871. Connecting clusters 14 26 via atoms 132 68 r = 2.99
  872. Connecting clusters 14 30 via atoms 41 147 r = 2.90
  873. Clusters 15 17 closest atoms are 42 32 r = 5.49 ... close but too far?
  874. Connecting clusters 15 20 via atoms 42 74 r = 2.78
  875. Clusters 15 22 closest atoms are 27 86 r = 5.49 ... close but too far?
  876. Connecting clusters 15 23 via atoms 135 99 r = 2.86
  877. Connecting clusters 15 25 via atoms 27 92 r = 2.76
  878. Connecting clusters 15 28 via atoms 134 70 r = 2.99
  879. Clusters 15 29 closest atoms are 42 71 r = 5.09 ... close but too far?
  880. Clusters 15 30 closest atoms are 27 148 r = 4.27 ... close but too far?
  881. Clusters 16 17 closest atoms are 46 28 r = 5.49 ... close but too far?
  882. Connecting clusters 16 19 via atoms 31 96 r = 2.76
  883. Connecting clusters 16 22 via atoms 136 64 r = 2.99
  884. Clusters 16 23 closest atoms are 46 65 r = 5.09 ... close but too far?
  885. Connecting clusters 16 26 via atoms 46 80 r = 2.78
  886. Clusters 16 28 closest atoms are 31 90 r = 5.49 ... close but too far?
  887. Connecting clusters 16 29 via atoms 137 95 r = 2.86
  888. Clusters 16 30 closest atoms are 46 147 r = 4.27 ... close but too far?
  889. Connecting clusters 17 18 via atoms 43 72 r = 2.78
  890. Connecting clusters 17 20 via atoms 32 97 r = 2.76
  891. Connecting clusters 17 21 via atoms 47 98 r = 2.86
  892. Connecting clusters 17 23 via atoms 28 65 r = 2.99
  893. Connecting clusters 17 24 via atoms 47 78 r = 2.78
  894. Connecting clusters 17 26 via atoms 28 93 r = 2.76
  895. Connecting clusters 17 27 via atoms 43 94 r = 2.86
  896. Connecting clusters 17 29 via atoms 32 71 r = 2.99
  897. Connecting clusters 18 21 via atoms 72 140 r = 2.80
  898. Clusters 18 24 closest atoms are 72 78 r = 4.59 ... close but too far?
  899. Connecting clusters 18 27 via atoms 60 94 r = 2.92
  900. Clusters 18 29 closest atoms are 84 91 r = 4.29 ... close but too far?
  901. Connecting clusters 19 22 via atoms 73 86 r = 2.80
  902. Clusters 19 25 closest atoms are 73 79 r = 4.59 ... close but too far?
  903. Connecting clusters 19 28 via atoms 61 90 r = 2.92
  904. Clusters 19 29 closest atoms are 96 95 r = 4.29 ... close but too far?
  905. Clusters 19 30 closest atoms are 73 147 r = 5.42 ... close but too far?
  906. Connecting clusters 20 23 via atoms 74 87 r = 2.80
  907. Clusters 20 26 closest atoms are 74 80 r = 4.83 ... close but too far?
  908. Clusters 20 27 closest atoms are 97 94 r = 4.29 ... close but too far?
  909. Clusters 20 28 closest atoms are 85 90 r = 4.29 ... close but too far?
  910. Connecting clusters 20 29 via atoms 97 71 r = 2.92
  911. Clusters 20 30 closest atoms are 74 148 r = 5.40 ... close but too far?
  912. Connecting clusters 21 24 via atoms 98 66 r = 2.92
  913. Clusters 21 26 closest atoms are 98 93 r = 4.29 ... close but too far?
  914. Clusters 21 27 closest atoms are 98 94 r = 4.61 ... close but too far?
  915. Clusters 21 29 closest atoms are 98 91 r = 5.14 ... close but too far?
  916. Connecting clusters 22 25 via atoms 86 67 r = 2.92
  917. Clusters 22 26 closest atoms are 86 89 r = 4.29 ... close but too far?
  918. Clusters 22 28 closest atoms are 86 90 r = 4.61 ... close but too far?
  919. Clusters 22 29 closest atoms are 86 95 r = 5.14 ... close but too far?
  920. Connecting clusters 22 30 via atoms 86 147 r = 2.76
  921. Clusters 23 24 closest atoms are 87 88 r = 4.29 ... close but too far?
  922. Clusters 23 25 closest atoms are 99 92 r = 4.29 ... close but too far?
  923. Connecting clusters 23 26 via atoms 65 93 r = 2.92
  924. Clusters 23 27 closest atoms are 87 94 r = 5.14 ... close but too far?
  925. Clusters 23 28 closest atoms are 99 90 r = 5.14 ... close but too far?
  926. Clusters 23 29 closest atoms are 65 71 r = 3.69 ... close but too far?
  927. Connecting clusters 23 30 via atoms 77 148 r = 2.78
  928. Connecting clusters 24 27 via atoms 78 94 r = 2.80
  929. Connecting clusters 25 28 via atoms 79 90 r = 2.80
  930. Connecting clusters 25 30 via atoms 67 147 r = 2.99
  931. Connecting clusters 26 29 via atoms 80 91 r = 2.80
  932. Connecting clusters 26 30 via atoms 89 148 r = 2.86
  933. autoz: regenerating connections with new bonds
  934. autoz: The atoms group into disjoint clusters
  935. cluster 1: 1 2 3 4 5 6 7 8 9 10 11
  936. 12 13 14 15 16 17 18 19 20 21 22
  937. 23 24 25 26 27 28 29 30 31 32 33
  938. 34 35 36 37 38 39 40 41 42 43 44
  939. 45 46 47 48 49 50 51 52 53 54 55
  940. 56 57 58 59 60 61 62 63 64 65 66
  941. 67 68 69 70 71 72 73 74 75 76 77
  942. 78 79 80 81 82 83 84 85 86 87 88
  943. 89 90 91 92 93 94 95 96 97 98 99
  944. 100 101 102 103 104 105 106 107 108 109 110
  945. 111 112 113 114 115 116 117 118 119 120 121
  946. 122 123 124 125 126 127 128 129 130 131 132
  947. 133 134 135 136 137 138 139 140 141 142 143
  948. 144 145 146 147 148 149 150
  949. cluster 2: 151
  950. 8 autoz failed with cvr_scaling = 1.5 changing to 1.6
  951. autoz: The atoms group into disjoint clusters
  952. cluster 1: 1 21 33 100 101
  953. cluster 2: 2 34 102 103 104
  954. cluster 3: 3 22 105 106 107
  955. cluster 4: 4 18 108 109 110
  956. cluster 5: 5 37 111 112 113
  957. cluster 6: 6 23 38 114 115
  958. cluster 7: 7 19 35 116 117
  959. cluster 8: 8 20 24 36 39
  960. cluster 9: 9 25 44 118 119
  961. cluster 10: 10 29 40 120 121
  962. cluster 11: 11 45 122 123 124
  963. cluster 12: 12 26 125 126 127
  964. cluster 13: 13 30 128 129 130
  965. cluster 14: 14 41 131 132 133
  966. cluster 15: 15 27 42 134 135
  967. cluster 16: 16 31 46 136 137
  968. cluster 17: 17 28 32 43 47
  969. cluster 18: 48 60 72 84 138
  970. cluster 19: 49 61 73 96 139
  971. cluster 20: 50 62 74 85 97
  972. cluster 21: 51 63 75 98 140
  973. cluster 22: 52 64 76 86 141
  974. cluster 23: 53 65 77 87 99
  975. cluster 24: 54 66 78 88 142
  976. cluster 25: 55 67 79 92 143
  977. cluster 26: 56 68 80 89 93
  978. cluster 27: 57 69 81 94 144
  979. cluster 28: 58 70 82 90 145
  980. cluster 29: 59 71 83 91 95
  981. cluster 30: 146 147 148 149 150
  982. cluster 31: 151
  983. Clusters 1 2 closest atoms are 101 102 r = 5.49 ... close but too far?
  984. Clusters 1 3 closest atoms are 33 22 r = 5.49 ... close but too far?
  985. Connecting clusters 1 8 via atoms 33 39 r = 3.04
  986. Clusters 1 9 closest atoms are 33 44 r = 4.65 ... close but too far?
  987. Connecting clusters 1 11 via atoms 21 45 r = 2.90
  988. Connecting clusters 1 12 via atoms 100 126 r = 2.90
  989. Clusters 1 15 closest atoms are 21 42 r = 4.27 ... close but too far?
  990. Clusters 1 16 closest atoms are 33 31 r = 4.27 ... close but too far?
  991. Clusters 1 17 closest atoms are 33 32 r = 5.61 ... close but too far?
  992. Connecting clusters 1 19 via atoms 21 61 r = 2.99
  993. Connecting clusters 1 20 via atoms 33 85 r = 2.86
  994. Clusters 1 22 closest atoms are 33 86 r = 5.74 ... close but too far?
  995. Clusters 1 23 closest atoms are 33 65 r = 5.75 ... close but too far?
  996. Clusters 1 25 closest atoms are 21 79 r = 5.42 ... close but too far?
  997. Clusters 1 26 closest atoms are 33 80 r = 5.40 ... close but too far?
  998. Connecting clusters 1 28 via atoms 21 90 r = 2.76
  999. Connecting clusters 1 29 via atoms 33 83 r = 2.78
  1000. Connecting clusters 2 6 via atoms 34 38 r = 3.04
  1001. Connecting clusters 2 9 via atoms 102 119 r = 2.90
  1002. Clusters 2 11 closest atoms are 102 123 r = 4.66 ... close but too far?
  1003. Clusters 2 15 closest atoms are 103 42 r = 5.61 ... close but too far?
  1004. Clusters 2 17 closest atoms are 34 32 r = 4.27 ... close but too far?
  1005. Clusters 2 18 closest atoms are 34 60 r = 5.09 ... close but too far?
  1006. Connecting clusters 2 20 via atoms 103 62 r = 2.99
  1007. Clusters 2 23 closest atoms are 34 87 r = 5.74 ... close but too far?
  1008. Clusters 2 24 closest atoms are 34 78 r = 5.40 ... close but too far?
  1009. Connecting clusters 2 27 via atoms 34 81 r = 2.78
  1010. Clusters 2 29 closest atoms are 102 71 r = 5.75 ... close but too far?
  1011. Connecting clusters 3 7 via atoms 106 117 r = 3.04
  1012. Connecting clusters 3 9 via atoms 107 118 r = 2.90
  1013. Clusters 3 12 closest atoms are 22 26 r = 4.66 ... close but too far?
  1014. Clusters 3 16 closest atoms are 22 137 r = 5.61 ... close but too far?
  1015. Clusters 3 17 closest atoms are 22 43 r = 4.27 ... close but too far?
  1016. Connecting clusters 3 18 via atoms 106 84 r = 2.86
  1017. Clusters 3 20 closest atoms are 22 97 r = 5.49 ... close but too far?
  1018. Clusters 3 21 closest atoms are 106 63 r = 5.75 ... close but too far?
  1019. Clusters 3 26 closest atoms are 22 80 r = 5.42 ... close but too far?
  1020. Connecting clusters 3 29 via atoms 22 91 r = 2.76
  1021. Connecting clusters 4 6 via atoms 110 115 r = 3.04
  1022. Connecting clusters 4 10 via atoms 18 40 r = 2.90
  1023. Clusters 4 13 closest atoms are 18 30 r = 4.66 ... close but too far?
  1024. Clusters 4 15 closest atoms are 18 135 r = 5.61 ... close but too far?
  1025. Clusters 4 17 closest atoms are 18 47 r = 4.27 ... close but too far?
  1026. Clusters 4 20 closest atoms are 18 74 r = 5.42 ... close but too far?
  1027. Connecting clusters 4 23 via atoms 18 87 r = 2.76
  1028. Connecting clusters 4 24 via atoms 110 88 r = 2.86
  1029. Clusters 4 26 closest atoms are 18 93 r = 5.49 ... close but too far?
  1030. Clusters 4 27 closest atoms are 110 69 r = 5.75 ... close but too far?
  1031. Clusters 4 30 closest atoms are 18 148 r = 5.49 ... close but too far?
  1032. Connecting clusters 5 7 via atoms 37 35 r = 3.04
  1033. Connecting clusters 5 10 via atoms 37 29 r = 2.90
  1034. Clusters 5 14 closest atoms are 112 131 r = 4.66 ... close but too far?
  1035. Clusters 5 16 closest atoms are 111 46 r = 5.61 ... close but too far?
  1036. Clusters 5 17 closest atoms are 37 28 r = 4.27 ... close but too far?
  1037. Clusters 5 18 closest atoms are 37 72 r = 5.40 ... close but too far?
  1038. Connecting clusters 5 21 via atoms 37 75 r = 2.78
  1039. Clusters 5 23 closest atoms are 112 65 r = 5.75 ... close but too far?
  1040. Clusters 5 24 closest atoms are 37 66 r = 5.09 ... close but too far?
  1041. Connecting clusters 5 26 via atoms 111 68 r = 2.99
  1042. Clusters 5 29 closest atoms are 37 91 r = 5.74 ... close but too far?
  1043. Clusters 5 30 closest atoms are 112 150 r = 5.49 ... close but too far?
  1044. Clusters 6 8 closest atoms are 38 20 r = 5.49 ... close but too far?
  1045. Clusters 6 9 closest atoms are 38 25 r = 4.27 ... close but too far?
  1046. Clusters 6 10 closest atoms are 23 40 r = 4.27 ... close but too far?
  1047. Clusters 6 11 closest atoms are 38 122 r = 5.61 ... close but too far?
  1048. Clusters 6 13 closest atoms are 115 30 r = 5.61 ... close but too far?
  1049. Clusters 6 15 closest atoms are 38 42 r = 4.65 ... close but too far?
  1050. Connecting clusters 6 17 via atoms 38 32 r = 2.90
  1051. Clusters 6 18 closest atoms are 23 60 r = 5.75 ... close but too far?
  1052. Connecting clusters 6 20 via atoms 38 74 r = 2.78
  1053. Clusters 6 21 closest atoms are 23 98 r = 5.49 ... close but too far?
  1054. Connecting clusters 6 23 via atoms 115 87 r = 2.86
  1055. Connecting clusters 6 24 via atoms 23 88 r = 2.76
  1056. Connecting clusters 6 27 via atoms 114 69 r = 2.99
  1057. Clusters 6 29 closest atoms are 38 71 r = 5.09 ... close but too far?
  1058. Clusters 7 8 closest atoms are 35 24 r = 5.49 ... close but too far?
  1059. Clusters 7 9 closest atoms are 19 44 r = 4.27 ... close but too far?
  1060. Clusters 7 10 closest atoms are 35 29 r = 4.27 ... close but too far?
  1061. Clusters 7 12 closest atoms are 117 26 r = 5.61 ... close but too far?
  1062. Clusters 7 14 closest atoms are 35 132 r = 5.61 ... close but too far?
  1063. Clusters 7 16 closest atoms are 35 46 r = 4.65 ... close but too far?
  1064. Connecting clusters 7 17 via atoms 35 28 r = 2.90
  1065. Connecting clusters 7 18 via atoms 19 84 r = 2.76
  1066. Connecting clusters 7 21 via atoms 116 63 r = 2.99
  1067. Clusters 7 23 closest atoms are 35 65 r = 5.09 ... close but too far?
  1068. Clusters 7 24 closest atoms are 19 66 r = 5.75 ... close but too far?
  1069. Connecting clusters 7 26 via atoms 35 80 r = 2.78
  1070. Clusters 7 27 closest atoms are 19 94 r = 5.49 ... close but too far?
  1071. Connecting clusters 7 29 via atoms 117 91 r = 2.86
  1072. Clusters 8 9 closest atoms are 20 44 r = 5.61 ... close but too far?
  1073. Clusters 8 10 closest atoms are 24 40 r = 5.61 ... close but too far?
  1074. Clusters 8 11 closest atoms are 20 45 r = 4.27 ... close but too far?
  1075. Clusters 8 12 closest atoms are 39 26 r = 4.27 ... close but too far?
  1076. Clusters 8 13 closest atoms are 36 30 r = 4.27 ... close but too far?
  1077. Clusters 8 14 closest atoms are 24 41 r = 4.27 ... close but too far?
  1078. Connecting clusters 8 15 via atoms 36 27 r = 2.90
  1079. Connecting clusters 8 16 via atoms 24 46 r = 2.90
  1080. Clusters 8 17 closest atoms are 20 32 r = 4.66 ... close but too far?
  1081. Connecting clusters 8 19 via atoms 39 73 r = 2.78
  1082. Connecting clusters 8 20 via atoms 20 85 r = 2.76
  1083. Connecting clusters 8 22 via atoms 36 86 r = 2.86
  1084. Connecting clusters 8 23 via atoms 24 65 r = 2.99
  1085. Connecting clusters 8 25 via atoms 36 79 r = 2.78
  1086. Connecting clusters 8 26 via atoms 24 89 r = 2.76
  1087. Connecting clusters 8 28 via atoms 39 90 r = 2.86
  1088. Connecting clusters 8 29 via atoms 20 71 r = 2.99
  1089. Connecting clusters 8 30 via atoms 36 148 r = 3.04
  1090. Clusters 9 11 closest atoms are 119 123 r = 5.49 ... close but too far?
  1091. Clusters 9 12 closest atoms are 44 26 r = 5.49 ... close but too far?
  1092. Connecting clusters 9 17 via atoms 44 43 r = 3.04
  1093. Connecting clusters 9 18 via atoms 25 60 r = 2.99
  1094. Connecting clusters 9 20 via atoms 44 97 r = 2.86
  1095. Clusters 9 21 closest atoms are 44 98 r = 5.74 ... close but too far?
  1096. Clusters 9 23 closest atoms are 44 65 r = 5.75 ... close but too far?
  1097. Clusters 9 24 closest atoms are 25 78 r = 5.42 ... close but too far?
  1098. Clusters 9 26 closest atoms are 44 80 r = 5.40 ... close but too far?
  1099. Connecting clusters 9 27 via atoms 25 94 r = 2.76
  1100. Connecting clusters 9 29 via atoms 44 83 r = 2.78
  1101. Clusters 10 13 closest atoms are 40 30 r = 5.49 ... close but too far?
  1102. Clusters 10 14 closest atoms are 121 131 r = 5.49 ... close but too far?
  1103. Connecting clusters 10 17 via atoms 40 47 r = 3.04
  1104. Clusters 10 18 closest atoms are 29 72 r = 5.42 ... close but too far?
  1105. Clusters 10 20 closest atoms are 40 74 r = 5.40 ... close but too far?
  1106. Connecting clusters 10 21 via atoms 29 98 r = 2.76
  1107. Connecting clusters 10 23 via atoms 40 77 r = 2.78
  1108. Connecting clusters 10 24 via atoms 29 66 r = 2.99
  1109. Connecting clusters 10 26 via atoms 40 93 r = 2.86
  1110. Clusters 10 27 closest atoms are 40 94 r = 5.74 ... close but too far?
  1111. Clusters 10 29 closest atoms are 40 71 r = 5.75 ... close but too far?
  1112. Clusters 10 30 closest atoms are 40 148 r = 4.65 ... close but too far?
  1113. Connecting clusters 11 15 via atoms 45 42 r = 3.04
  1114. Clusters 11 19 closest atoms are 45 61 r = 5.09 ... close but too far?
  1115. Connecting clusters 11 20 via atoms 122 62 r = 2.99
  1116. Clusters 11 23 closest atoms are 45 99 r = 5.74 ... close but too far?
  1117. Clusters 11 25 closest atoms are 45 79 r = 5.40 ... close but too far?
  1118. Connecting clusters 11 28 via atoms 45 82 r = 2.78
  1119. Clusters 11 29 closest atoms are 123 71 r = 5.75 ... close but too far?
  1120. Connecting clusters 12 16 via atoms 127 137 r = 3.04
  1121. Connecting clusters 12 19 via atoms 127 96 r = 2.86
  1122. Clusters 12 20 closest atoms are 26 85 r = 5.49 ... close but too far?
  1123. Clusters 12 22 closest atoms are 127 64 r = 5.75 ... close but too far?
  1124. Clusters 12 26 closest atoms are 26 80 r = 5.42 ... close but too far?
  1125. Connecting clusters 12 29 via atoms 26 95 r = 2.76
  1126. Connecting clusters 13 15 via atoms 129 135 r = 3.04
  1127. Clusters 13 20 closest atoms are 30 74 r = 5.42 ... close but too far?
  1128. Connecting clusters 13 23 via atoms 30 99 r = 2.76
  1129. Connecting clusters 13 25 via atoms 129 92 r = 2.86
  1130. Clusters 13 26 closest atoms are 30 89 r = 5.49 ... close but too far?
  1131. Clusters 13 28 closest atoms are 129 70 r = 5.75 ... close but too far?
  1132. Connecting clusters 13 30 via atoms 30 148 r = 2.90
  1133. Connecting clusters 14 16 via atoms 41 46 r = 3.04
  1134. Clusters 14 19 closest atoms are 41 73 r = 5.40 ... close but too far?
  1135. Connecting clusters 14 22 via atoms 41 76 r = 2.78
  1136. Clusters 14 23 closest atoms are 131 65 r = 5.75 ... close but too far?
  1137. Clusters 14 25 closest atoms are 41 67 r = 5.09 ... close but too far?
  1138. Connecting clusters 14 26 via atoms 132 68 r = 2.99
  1139. Clusters 14 29 closest atoms are 41 95 r = 5.74 ... close but too far?
  1140. Connecting clusters 14 30 via atoms 41 147 r = 2.90
  1141. Clusters 15 17 closest atoms are 42 32 r = 5.49 ... close but too far?
  1142. Clusters 15 19 closest atoms are 27 61 r = 5.75 ... close but too far?
  1143. Connecting clusters 15 20 via atoms 42 74 r = 2.78
  1144. Clusters 15 22 closest atoms are 27 86 r = 5.49 ... close but too far?
  1145. Connecting clusters 15 23 via atoms 135 99 r = 2.86
  1146. Connecting clusters 15 25 via atoms 27 92 r = 2.76
  1147. Connecting clusters 15 28 via atoms 134 70 r = 2.99
  1148. Clusters 15 29 closest atoms are 42 71 r = 5.09 ... close but too far?
  1149. Clusters 15 30 closest atoms are 27 148 r = 4.27 ... close but too far?
  1150. Clusters 16 17 closest atoms are 46 28 r = 5.49 ... close but too far?
  1151. Connecting clusters 16 19 via atoms 31 96 r = 2.76
  1152. Connecting clusters 16 22 via atoms 136 64 r = 2.99
  1153. Clusters 16 23 closest atoms are 46 65 r = 5.09 ... close but too far?
  1154. Clusters 16 25 closest atoms are 31 67 r = 5.75 ... close but too far?
  1155. Connecting clusters 16 26 via atoms 46 80 r = 2.78
  1156. Clusters 16 28 closest atoms are 31 90 r = 5.49 ... close but too far?
  1157. Connecting clusters 16 29 via atoms 137 95 r = 2.86
  1158. Clusters 16 30 closest atoms are 46 147 r = 4.27 ... close but too far?
  1159. Connecting clusters 17 18 via atoms 43 72 r = 2.78
  1160. Connecting clusters 17 20 via atoms 32 97 r = 2.76
  1161. Connecting clusters 17 21 via atoms 47 98 r = 2.86
  1162. Connecting clusters 17 23 via atoms 28 65 r = 2.99
  1163. Connecting clusters 17 24 via atoms 47 78 r = 2.78
  1164. Connecting clusters 17 26 via atoms 28 93 r = 2.76
  1165. Connecting clusters 17 27 via atoms 43 94 r = 2.86
  1166. Connecting clusters 17 29 via atoms 32 71 r = 2.99
  1167. Clusters 17 30 closest atoms are 28 148 r = 5.61 ... close but too far?
  1168. Clusters 18 20 closest atoms are 60 97 r = 5.65 ... close but too far?
  1169. Connecting clusters 18 21 via atoms 72 140 r = 2.80
  1170. Clusters 18 24 closest atoms are 72 78 r = 4.59 ... close but too far?
  1171. Connecting clusters 18 27 via atoms 60 94 r = 2.92
  1172. Clusters 18 29 closest atoms are 84 91 r = 4.29 ... close but too far?
  1173. Clusters 19 20 closest atoms are 61 85 r = 5.65 ... close but too far?
  1174. Connecting clusters 19 22 via atoms 73 86 r = 2.80
  1175. Clusters 19 25 closest atoms are 73 79 r = 4.59 ... close but too far?
  1176. Connecting clusters 19 28 via atoms 61 90 r = 2.92
  1177. Clusters 19 29 closest atoms are 96 95 r = 4.29 ... close but too far?
  1178. Clusters 19 30 closest atoms are 73 147 r = 5.42 ... close but too far?
  1179. Connecting clusters 20 23 via atoms 74 87 r = 2.80
  1180. Clusters 20 26 closest atoms are 74 80 r = 4.83 ... close but too far?
  1181. Clusters 20 27 closest atoms are 97 94 r = 4.29 ... close but too far?
  1182. Clusters 20 28 closest atoms are 85 90 r = 4.29 ... close but too far?
  1183. Connecting clusters 20 29 via atoms 97 71 r = 2.92
  1184. Clusters 20 30 closest atoms are 74 148 r = 5.40 ... close but too far?
  1185. Clusters 21 23 closest atoms are 98 65 r = 5.65 ... close but too far?
  1186. Connecting clusters 21 24 via atoms 98 66 r = 2.92
  1187. Clusters 21 26 closest atoms are 98 93 r = 4.29 ... close but too far?
  1188. Clusters 21 27 closest atoms are 98 94 r = 4.61 ... close but too far?
  1189. Clusters 21 29 closest atoms are 98 91 r = 5.14 ... close but too far?
  1190. Clusters 22 23 closest atoms are 86 65 r = 5.65 ... close but too far?
  1191. Connecting clusters 22 25 via atoms 86 67 r = 2.92
  1192. Clusters 22 26 closest atoms are 86 89 r = 4.29 ... close but too far?
  1193. Clusters 22 28 closest atoms are 86 90 r = 4.61 ... close but too far?
  1194. Clusters 22 29 closest atoms are 86 95 r = 5.14 ... close but too far?
  1195. Connecting clusters 22 30 via atoms 86 147 r = 2.76
  1196. Clusters 23 24 closest atoms are 87 88 r = 4.29 ... close but too far?
  1197. Clusters 23 25 closest atoms are 99 92 r = 4.29 ... close but too far?
  1198. Connecting clusters 23 26 via atoms 65 93 r = 2.92
  1199. Clusters 23 27 closest atoms are 87 94 r = 5.14 ... close but too far?
  1200. Clusters 23 28 closest atoms are 99 90 r = 5.14 ... close but too far?
  1201. Connecting clusters 23 29 via atoms 65 71 r = 3.69
  1202. Connecting clusters 23 30 via atoms 77 148 r = 2.78
  1203. Clusters 24 26 closest atoms are 66 93 r = 5.65 ... close but too far?
  1204. Connecting clusters 24 27 via atoms 78 94 r = 2.80
  1205. Clusters 25 26 closest atoms are 67 89 r = 5.65 ... close but too far?
  1206. Connecting clusters 25 28 via atoms 79 90 r = 2.80
  1207. Connecting clusters 25 30 via atoms 67 147 r = 2.99
  1208. Connecting clusters 26 29 via atoms 80 91 r = 2.80
  1209. Connecting clusters 26 30 via atoms 89 148 r = 2.86
  1210. Clusters 27 29 closest atoms are 94 71 r = 5.65 ... close but too far?
  1211. Clusters 28 29 closest atoms are 90 71 r = 5.65 ... close but too far?
  1212. Clusters 28 30 closest atoms are 90 148 r = 5.74 ... close but too far?
  1213. Clusters 29 30 closest atoms are 71 148 r = 5.75 ... close but too far?
  1214. autoz: regenerating connections with new bonds
  1215. autoz: The atoms group into disjoint clusters
  1216. cluster 1: 1 2 3 4 5 6 7 8 9 10 11
  1217. 12 13 14 15 16 17 18 19 20 21 22
  1218. 23 24 25 26 27 28 29 30 31 32 33
  1219. 34 35 36 37 38 39 40 41 42 43 44
  1220. 45 46 47 48 49 50 51 52 53 54 55
  1221. 56 57 58 59 60 61 62 63 64 65 66
  1222. 67 68 69 70 71 72 73 74 75 76 77
  1223. 78 79 80 81 82 83 84 85 86 87 88
  1224. 89 90 91 92 93 94 95 96 97 98 99
  1225. 100 101 102 103 104 105 106 107 108 109 110
  1226. 111 112 113 114 115 116 117 118 119 120 121
  1227. 122 123 124 125 126 127 128 129 130 131 132
  1228. 133 134 135 136 137 138 139 140 141 142 143
  1229. 144 145 146 147 148 149 150
  1230. cluster 2: 151
  1231. 10 autoz failed with cvr_scaling = 1.6 changing to 1.7
  1232. autoz: The atoms group into disjoint clusters
  1233. cluster 1: 1 21 33 100 101
  1234. cluster 2: 2 34 102 103 104
  1235. cluster 3: 3 22 105 106 107
  1236. cluster 4: 4 18 108 109 110
  1237. cluster 5: 5 37 111 112 113
  1238. cluster 6: 6 23 38 114 115
  1239. cluster 7: 7 19 35 116 117
  1240. cluster 8: 8 20 24 36 39
  1241. cluster 9: 9 25 44 118 119
  1242. cluster 10: 10 29 40 120 121
  1243. cluster 11: 11 45 122 123 124
  1244. cluster 12: 12 26 125 126 127
  1245. cluster 13: 13 30 128 129 130
  1246. cluster 14: 14 41 131 132 133
  1247. cluster 15: 15 27 42 134 135
  1248. cluster 16: 16 31 46 136 137
  1249. cluster 17: 17 28 32 43 47
  1250. cluster 18: 48 60 72 84 138
  1251. cluster 19: 49 61 73 96 139
  1252. cluster 20: 50 62 74 85 97
  1253. cluster 21: 51 63 75 98 140
  1254. cluster 22: 52 64 76 86 141
  1255. cluster 23: 53 65 77 87 99
  1256. cluster 24: 54 66 78 88 142
  1257. cluster 25: 55 67 79 92 143
  1258. cluster 26: 56 68 80 89 93
  1259. cluster 27: 57 69 81 94 144
  1260. cluster 28: 58 70 82 90 145
  1261. cluster 29: 59 71 83 91 95
  1262. cluster 30: 146 147 148 149 150
  1263. cluster 31: 151
  1264. Clusters 1 2 closest atoms are 101 102 r = 5.49 ... close but too far?
  1265. Clusters 1 3 closest atoms are 33 22 r = 5.49 ... close but too far?
  1266. Connecting clusters 1 8 via atoms 33 39 r = 3.04
  1267. Clusters 1 9 closest atoms are 33 44 r = 4.65 ... close but too far?
  1268. Connecting clusters 1 11 via atoms 21 45 r = 2.90
  1269. Connecting clusters 1 12 via atoms 100 126 r = 2.90
  1270. Clusters 1 15 closest atoms are 21 42 r = 4.27 ... close but too far?
  1271. Clusters 1 16 closest atoms are 33 31 r = 4.27 ... close but too far?
  1272. Clusters 1 17 closest atoms are 33 32 r = 5.61 ... close but too far?
  1273. Connecting clusters 1 19 via atoms 21 61 r = 2.99
  1274. Connecting clusters 1 20 via atoms 33 85 r = 2.86
  1275. Clusters 1 22 closest atoms are 33 86 r = 5.74 ... close but too far?
  1276. Clusters 1 23 closest atoms are 33 65 r = 5.75 ... close but too far?
  1277. Clusters 1 25 closest atoms are 21 79 r = 5.42 ... close but too far?
  1278. Clusters 1 26 closest atoms are 33 80 r = 5.40 ... close but too far?
  1279. Connecting clusters 1 28 via atoms 21 90 r = 2.76
  1280. Connecting clusters 1 29 via atoms 33 83 r = 2.78
  1281. Connecting clusters 2 6 via atoms 34 38 r = 3.04
  1282. Connecting clusters 2 9 via atoms 102 119 r = 2.90
  1283. Clusters 2 11 closest atoms are 102 123 r = 4.66 ... close but too far?
  1284. Clusters 2 15 closest atoms are 103 42 r = 5.61 ... close but too far?
  1285. Clusters 2 17 closest atoms are 34 32 r = 4.27 ... close but too far?
  1286. Clusters 2 18 closest atoms are 34 60 r = 5.09 ... close but too far?
  1287. Connecting clusters 2 20 via atoms 103 62 r = 2.99
  1288. Clusters 2 23 closest atoms are 34 87 r = 5.74 ... close but too far?
  1289. Clusters 2 24 closest atoms are 34 78 r = 5.40 ... close but too far?
  1290. Connecting clusters 2 27 via atoms 34 81 r = 2.78
  1291. Clusters 2 29 closest atoms are 102 71 r = 5.75 ... close but too far?
  1292. Connecting clusters 3 7 via atoms 106 117 r = 3.04
  1293. Connecting clusters 3 9 via atoms 107 118 r = 2.90
  1294. Clusters 3 12 closest atoms are 22 26 r = 4.66 ... close but too far?
  1295. Clusters 3 16 closest atoms are 22 137 r = 5.61 ... close but too far?
  1296. Clusters 3 17 closest atoms are 22 43 r = 4.27 ... close but too far?
  1297. Connecting clusters 3 18 via atoms 106 84 r = 2.86
  1298. Clusters 3 20 closest atoms are 22 97 r = 5.49 ... close but too far?
  1299. Clusters 3 21 closest atoms are 106 63 r = 5.75 ... close but too far?
  1300. Clusters 3 26 closest atoms are 22 80 r = 5.42 ... close but too far?
  1301. Connecting clusters 3 29 via atoms 22 91 r = 2.76
  1302. Connecting clusters 4 6 via atoms 110 115 r = 3.04
  1303. Connecting clusters 4 10 via atoms 18 40 r = 2.90
  1304. Clusters 4 13 closest atoms are 18 30 r = 4.66 ... close but too far?
  1305. Clusters 4 15 closest atoms are 18 135 r = 5.61 ... close but too far?
  1306. Clusters 4 17 closest atoms are 18 47 r = 4.27 ... close but too far?
  1307. Clusters 4 20 closest atoms are 18 74 r = 5.42 ... close but too far?
  1308. Connecting clusters 4 23 via atoms 18 87 r = 2.76
  1309. Connecting clusters 4 24 via atoms 110 88 r = 2.86
  1310. Clusters 4 26 closest atoms are 18 93 r = 5.49 ... close but too far?
  1311. Clusters 4 27 closest atoms are 110 69 r = 5.75 ... close but too far?
  1312. Clusters 4 30 closest atoms are 18 148 r = 5.49 ... close but too far?
  1313. Connecting clusters 5 7 via atoms 37 35 r = 3.04
  1314. Connecting clusters 5 10 via atoms 37 29 r = 2.90
  1315. Clusters 5 14 closest atoms are 112 131 r = 4.66 ... close but too far?
  1316. Clusters 5 16 closest atoms are 111 46 r = 5.61 ... close but too far?
  1317. Clusters 5 17 closest atoms are 37 28 r = 4.27 ... close but too far?
  1318. Clusters 5 18 closest atoms are 37 72 r = 5.40 ... close but too far?
  1319. Connecting clusters 5 21 via atoms 37 75 r = 2.78
  1320. Clusters 5 23 closest atoms are 112 65 r = 5.75 ... close but too far?
  1321. Clusters 5 24 closest atoms are 37 66 r = 5.09 ... close but too far?
  1322. Connecting clusters 5 26 via atoms 111 68 r = 2.99
  1323. Clusters 5 29 closest atoms are 37 91 r = 5.74 ... close but too far?
  1324. Clusters 5 30 closest atoms are 112 150 r = 5.49 ... close but too far?
  1325. Clusters 6 8 closest atoms are 38 20 r = 5.49 ... close but too far?
  1326. Clusters 6 9 closest atoms are 38 25 r = 4.27 ... close but too far?
  1327. Clusters 6 10 closest atoms are 23 40 r = 4.27 ... close but too far?
  1328. Clusters 6 11 closest atoms are 38 122 r = 5.61 ... close but too far?
  1329. Clusters 6 13 closest atoms are 115 30 r = 5.61 ... close but too far?
  1330. Clusters 6 15 closest atoms are 38 42 r = 4.65 ... close but too far?
  1331. Connecting clusters 6 17 via atoms 38 32 r = 2.90
  1332. Clusters 6 18 closest atoms are 23 60 r = 5.75 ... close but too far?
  1333. Connecting clusters 6 20 via atoms 38 74 r = 2.78
  1334. Clusters 6 21 closest atoms are 23 98 r = 5.49 ... close but too far?
  1335. Connecting clusters 6 23 via atoms 115 87 r = 2.86
  1336. Connecting clusters 6 24 via atoms 23 88 r = 2.76
  1337. Connecting clusters 6 27 via atoms 114 69 r = 2.99
  1338. Clusters 6 29 closest atoms are 38 71 r = 5.09 ... close but too far?
  1339. Clusters 7 8 closest atoms are 35 24 r = 5.49 ... close but too far?
  1340. Clusters 7 9 closest atoms are 19 44 r = 4.27 ... close but too far?
  1341. Clusters 7 10 closest atoms are 35 29 r = 4.27 ... close but too far?
  1342. Clusters 7 12 closest atoms are 117 26 r = 5.61 ... close but too far?
  1343. Clusters 7 14 closest atoms are 35 132 r = 5.61 ... close but too far?
  1344. Clusters 7 16 closest atoms are 35 46 r = 4.65 ... close but too far?
  1345. Connecting clusters 7 17 via atoms 35 28 r = 2.90
  1346. Connecting clusters 7 18 via atoms 19 84 r = 2.76
  1347. Connecting clusters 7 21 via atoms 116 63 r = 2.99
  1348. Clusters 7 23 closest atoms are 35 65 r = 5.09 ... close but too far?
  1349. Clusters 7 24 closest atoms are 19 66 r = 5.75 ... close but too far?
  1350. Connecting clusters 7 26 via atoms 35 80 r = 2.78
  1351. Clusters 7 27 closest atoms are 19 94 r = 5.49 ... close but too far?
  1352. Connecting clusters 7 29 via atoms 117 91 r = 2.86
  1353. Clusters 8 9 closest atoms are 20 44 r = 5.61 ... close but too far?
  1354. Clusters 8 10 closest atoms are 24 40 r = 5.61 ... close but too far?
  1355. Clusters 8 11 closest atoms are 20 45 r = 4.27 ... close but too far?
  1356. Clusters 8 12 closest atoms are 39 26 r = 4.27 ... close but too far?
  1357. Clusters 8 13 closest atoms are 36 30 r = 4.27 ... close but too far?
  1358. Clusters 8 14 closest atoms are 24 41 r = 4.27 ... close but too far?
  1359. Connecting clusters 8 15 via atoms 36 27 r = 2.90
  1360. Connecting clusters 8 16 via atoms 24 46 r = 2.90
  1361. Clusters 8 17 closest atoms are 20 32 r = 4.66 ... close but too far?
  1362. Connecting clusters 8 19 via atoms 39 73 r = 2.78
  1363. Connecting clusters 8 20 via atoms 20 85 r = 2.76
  1364. Connecting clusters 8 22 via atoms 36 86 r = 2.86
  1365. Connecting clusters 8 23 via atoms 24 65 r = 2.99
  1366. Connecting clusters 8 25 via atoms 36 79 r = 2.78
  1367. Connecting clusters 8 26 via atoms 24 89 r = 2.76
  1368. Connecting clusters 8 28 via atoms 39 90 r = 2.86
  1369. Connecting clusters 8 29 via atoms 20 71 r = 2.99
  1370. Connecting clusters 8 30 via atoms 36 148 r = 3.04
  1371. Clusters 9 11 closest atoms are 119 123 r = 5.49 ... close but too far?
  1372. Clusters 9 12 closest atoms are 44 26 r = 5.49 ... close but too far?
  1373. Connecting clusters 9 17 via atoms 44 43 r = 3.04
  1374. Connecting clusters 9 18 via atoms 25 60 r = 2.99
  1375. Connecting clusters 9 20 via atoms 44 97 r = 2.86
  1376. Clusters 9 21 closest atoms are 44 98 r = 5.74 ... close but too far?
  1377. Clusters 9 23 closest atoms are 44 65 r = 5.75 ... close but too far?
  1378. Clusters 9 24 closest atoms are 25 78 r = 5.42 ... close but too far?
  1379. Clusters 9 26 closest atoms are 44 80 r = 5.40 ... close but too far?
  1380. Connecting clusters 9 27 via atoms 25 94 r = 2.76
  1381. Connecting clusters 9 29 via atoms 44 83 r = 2.78
  1382. Clusters 10 13 closest atoms are 40 30 r = 5.49 ... close but too far?
  1383. Clusters 10 14 closest atoms are 121 131 r = 5.49 ... close but too far?
  1384. Connecting clusters 10 17 via atoms 40 47 r = 3.04
  1385. Clusters 10 18 closest atoms are 29 72 r = 5.42 ... close but too far?
  1386. Clusters 10 20 closest atoms are 40 74 r = 5.40 ... close but too far?
  1387. Connecting clusters 10 21 via atoms 29 98 r = 2.76
  1388. Connecting clusters 10 23 via atoms 40 77 r = 2.78
  1389. Connecting clusters 10 24 via atoms 29 66 r = 2.99
  1390. Connecting clusters 10 26 via atoms 40 93 r = 2.86
  1391. Clusters 10 27 closest atoms are 40 94 r = 5.74 ... close but too far?
  1392. Clusters 10 29 closest atoms are 40 71 r = 5.75 ... close but too far?
  1393. Clusters 10 30 closest atoms are 40 148 r = 4.65 ... close but too far?
  1394. Connecting clusters 11 15 via atoms 45 42 r = 3.04
  1395. Clusters 11 19 closest atoms are 45 61 r = 5.09 ... close but too far?
  1396. Connecting clusters 11 20 via atoms 122 62 r = 2.99
  1397. Clusters 11 23 closest atoms are 45 99 r = 5.74 ... close but too far?
  1398. Clusters 11 25 closest atoms are 45 79 r = 5.40 ... close but too far?
  1399. Connecting clusters 11 28 via atoms 45 82 r = 2.78
  1400. Clusters 11 29 closest atoms are 123 71 r = 5.75 ... close but too far?
  1401. Connecting clusters 12 16 via atoms 127 137 r = 3.04
  1402. Connecting clusters 12 19 via atoms 127 96 r = 2.86
  1403. Clusters 12 20 closest atoms are 26 85 r = 5.49 ... close but too far?
  1404. Clusters 12 22 closest atoms are 127 64 r = 5.75 ... close but too far?
  1405. Clusters 12 26 closest atoms are 26 80 r = 5.42 ... close but too far?
  1406. Connecting clusters 12 29 via atoms 26 95 r = 2.76
  1407. Connecting clusters 13 15 via atoms 129 135 r = 3.04
  1408. Clusters 13 20 closest atoms are 30 74 r = 5.42 ... close but too far?
  1409. Connecting clusters 13 23 via atoms 30 99 r = 2.76
  1410. Connecting clusters 13 25 via atoms 129 92 r = 2.86
  1411. Clusters 13 26 closest atoms are 30 89 r = 5.49 ... close but too far?
  1412. Clusters 13 28 closest atoms are 129 70 r = 5.75 ... close but too far?
  1413. Connecting clusters 13 30 via atoms 30 148 r = 2.90
  1414. Connecting clusters 14 16 via atoms 41 46 r = 3.04
  1415. Clusters 14 19 closest atoms are 41 73 r = 5.40 ... close but too far?
  1416. Connecting clusters 14 22 via atoms 41 76 r = 2.78
  1417. Clusters 14 23 closest atoms are 131 65 r = 5.75 ... close but too far?
  1418. Clusters 14 25 closest atoms are 41 67 r = 5.09 ... close but too far?
  1419. Connecting clusters 14 26 via atoms 132 68 r = 2.99
  1420. Clusters 14 29 closest atoms are 41 95 r = 5.74 ... close but too far?
  1421. Connecting clusters 14 30 via atoms 41 147 r = 2.90
  1422. Clusters 15 17 closest atoms are 42 32 r = 5.49 ... close but too far?
  1423. Clusters 15 19 closest atoms are 27 61 r = 5.75 ... close but too far?
  1424. Connecting clusters 15 20 via atoms 42 74 r = 2.78
  1425. Clusters 15 22 closest atoms are 27 86 r = 5.49 ... close but too far?
  1426. Connecting clusters 15 23 via atoms 135 99 r = 2.86
  1427. Connecting clusters 15 25 via atoms 27 92 r = 2.76
  1428. Connecting clusters 15 28 via atoms 134 70 r = 2.99
  1429. Clusters 15 29 closest atoms are 42 71 r = 5.09 ... close but too far?
  1430. Clusters 15 30 closest atoms are 27 148 r = 4.27 ... close but too far?
  1431. Clusters 16 17 closest atoms are 46 28 r = 5.49 ... close but too far?
  1432. Connecting clusters 16 19 via atoms 31 96 r = 2.76
  1433. Connecting clusters 16 22 via atoms 136 64 r = 2.99
  1434. Clusters 16 23 closest atoms are 46 65 r = 5.09 ... close but too far?
  1435. Clusters 16 25 closest atoms are 31 67 r = 5.75 ... close but too far?
  1436. Connecting clusters 16 26 via atoms 46 80 r = 2.78
  1437. Clusters 16 28 closest atoms are 31 90 r = 5.49 ... close but too far?
  1438. Connecting clusters 16 29 via atoms 137 95 r = 2.86
  1439. Clusters 16 30 closest atoms are 46 147 r = 4.27 ... close but too far?
  1440. Connecting clusters 17 18 via atoms 43 72 r = 2.78
  1441. Connecting clusters 17 20 via atoms 32 97 r = 2.76
  1442. Connecting clusters 17 21 via atoms 47 98 r = 2.86
  1443. Connecting clusters 17 23 via atoms 28 65 r = 2.99
  1444. Connecting clusters 17 24 via atoms 47 78 r = 2.78
  1445. Connecting clusters 17 26 via atoms 28 93 r = 2.76
  1446. Connecting clusters 17 27 via atoms 43 94 r = 2.86
  1447. Connecting clusters 17 29 via atoms 32 71 r = 2.99
  1448. Clusters 17 30 closest atoms are 28 148 r = 5.61 ... close but too far?
  1449. Clusters 18 20 closest atoms are 60 97 r = 5.65 ... close but too far?
  1450. Connecting clusters 18 21 via atoms 72 140 r = 2.80
  1451. Clusters 18 24 closest atoms are 72 78 r = 4.59 ... close but too far?
  1452. Connecting clusters 18 27 via atoms 60 94 r = 2.92
  1453. Clusters 18 29 closest atoms are 84 91 r = 4.29 ... close but too far?
  1454. Clusters 19 20 closest atoms are 61 85 r = 5.65 ... close but too far?
  1455. Connecting clusters 19 22 via atoms 73 86 r = 2.80
  1456. Clusters 19 25 closest atoms are 73 79 r = 4.59 ... close but too far?
  1457. Connecting clusters 19 28 via atoms 61 90 r = 2.92
  1458. Clusters 19 29 closest atoms are 96 95 r = 4.29 ... close but too far?
  1459. Clusters 19 30 closest atoms are 73 147 r = 5.42 ... close but too far?
  1460. Connecting clusters 20 23 via atoms 74 87 r = 2.80
  1461. Clusters 20 26 closest atoms are 74 80 r = 4.83 ... close but too far?
  1462. Clusters 20 27 closest atoms are 97 94 r = 4.29 ... close but too far?
  1463. Clusters 20 28 closest atoms are 85 90 r = 4.29 ... close but too far?
  1464. Connecting clusters 20 29 via atoms 97 71 r = 2.92
  1465. Clusters 20 30 closest atoms are 74 148 r = 5.40 ... close but too far?
  1466. Clusters 21 23 closest atoms are 98 65 r = 5.65 ... close but too far?
  1467. Connecting clusters 21 24 via atoms 98 66 r = 2.92
  1468. Clusters 21 26 closest atoms are 98 93 r = 4.29 ... close but too far?
  1469. Clusters 21 27 closest atoms are 98 94 r = 4.61 ... close but too far?
  1470. Clusters 21 29 closest atoms are 98 91 r = 5.14 ... close but too far?
  1471. Clusters 22 23 closest atoms are 86 65 r = 5.65 ... close but too far?
  1472. Connecting clusters 22 25 via atoms 86 67 r = 2.92
  1473. Clusters 22 26 closest atoms are 86 89 r = 4.29 ... close but too far?
  1474. Clusters 22 28 closest atoms are 86 90 r = 4.61 ... close but too far?
  1475. Clusters 22 29 closest atoms are 86 95 r = 5.14 ... close but too far?
  1476. Connecting clusters 22 30 via atoms 86 147 r = 2.76
  1477. Clusters 23 24 closest atoms are 87 88 r = 4.29 ... close but too far?
  1478. Clusters 23 25 closest atoms are 99 92 r = 4.29 ... close but too far?
  1479. Connecting clusters 23 26 via atoms 65 93 r = 2.92
  1480. Clusters 23 27 closest atoms are 87 94 r = 5.14 ... close but too far?
  1481. Clusters 23 28 closest atoms are 99 90 r = 5.14 ... close but too far?
  1482. Connecting clusters 23 29 via atoms 65 71 r = 3.69
  1483. Connecting clusters 23 30 via atoms 77 148 r = 2.78
  1484. Clusters 24 26 closest atoms are 66 93 r = 5.65 ... close but too far?
  1485. Connecting clusters 24 27 via atoms 78 94 r = 2.80
  1486. Clusters 25 26 closest atoms are 67 89 r = 5.65 ... close but too far?
  1487. Connecting clusters 25 28 via atoms 79 90 r = 2.80
  1488. Connecting clusters 25 30 via atoms 67 147 r = 2.99
  1489. Connecting clusters 26 29 via atoms 80 91 r = 2.80
  1490. Connecting clusters 26 30 via atoms 89 148 r = 2.86
  1491. Clusters 27 29 closest atoms are 94 71 r = 5.65 ... close but too far?
  1492. Clusters 28 29 closest atoms are 90 71 r = 5.65 ... close but too far?
  1493. Clusters 28 30 closest atoms are 90 148 r = 5.74 ... close but too far?
  1494. Clusters 29 30 closest atoms are 71 148 r = 5.75 ... close but too far?
  1495. autoz: regenerating connections with new bonds
  1496. autoz: The atoms group into disjoint clusters
  1497. cluster 1: 1 2 3 4 5 6 7 8 9 10 11
  1498. 12 13 14 15 16 17 18 19 20 21 22
  1499. 23 24 25 26 27 28 29 30 31 32 33
  1500. 34 35 36 37 38 39 40 41 42 43 44
  1501. 45 46 47 48 49 50 51 52 53 54 55
  1502. 56 57 58 59 60 61 62 63 64 65 66
  1503. 67 68 69 70 71 72 73 74 75 76 77
  1504. 78 79 80 81 82 83 84 85 86 87 88
  1505. 89 90 91 92 93 94 95 96 97 98 99
  1506. 100 101 102 103 104 105 106 107 108 109 110
  1507. 111 112 113 114 115 116 117 118 119 120 121
  1508. 122 123 124 125 126 127 128 129 130 131 132
  1509. 133 134 135 136 137 138 139 140 141 142 143
  1510. 144 145 146 147 148 149 150
  1511. cluster 2: 151
  1512.  
  1513. AUTOZ failed to generate good internal coordinates.
  1514. Cartesian coordinates will be used in optimizations.
  1515.  
  1516.  
  1517.  
  1518. Geometry "geom1" -> ""
  1519. ----------------------
  1520.  
  1521. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  1522.  
  1523. No. Tag Charge X Y Z
  1524. ---- ---------------- ---------- -------------- -------------- --------------
  1525. 1 C 6.0000 -3.27959533 3.11355705 2.32228680
  1526. 2 C 6.0000 -5.88366565 -2.63159151 -1.03137642
  1527. 3 C 6.0000 -1.23263510 -2.83589372 5.70590596
  1528. 4 C 6.0000 0.84124952 -2.96387226 -5.68394548
  1529. 5 C 6.0000 5.49228006 -3.16817447 1.05333690
  1530. 6 C 6.0000 -2.52101184 -2.79352646 -3.35766888
  1531. 7 C 6.0000 2.13001870 -2.99782868 3.37961350
  1532. 8 C 6.0000 0.08305895 2.95163208 -0.00400569
  1533. 9 C 6.0000 -3.55794721 -2.72953752 2.33725811
  1534. 10 C 6.0000 3.16696796 -3.06181827 -2.31531095
  1535. 11 C 6.0000 -5.60491263 3.21992349 -1.04636930
  1536. 12 C 6.0000 -0.95388209 3.01562127 5.69091307
  1537. 13 C 6.0000 1.12000253 2.88764273 -5.69893836
  1538. 14 C 6.0000 5.77103307 2.68334052 1.03834401
  1539. 15 C 6.0000 -2.24265996 3.04956811 -3.37264019
  1540. 16 C 6.0000 2.40837058 2.84526589 3.36464218
  1541. 17 C 6.0000 -0.19569406 -2.89988291 0.01098720
  1542. 18 H 1.0000 0.79322485 -2.35918250 -4.84089573
  1543. 19 H 1.0000 1.28524833 -3.55840507 3.15423556
  1544. 20 H 1.0000 -0.76171710 2.39105593 -0.22939185
  1545. 21 H 1.0000 -3.17451737 3.70663530 1.47615987
  1546. 22 H 1.0000 -1.12755195 -2.24282570 4.85978728
  1547. 23 H 1.0000 -1.73329174 -3.43070825 -3.12922771
  1548. 24 H 1.0000 0.87077905 2.31445030 0.22443548
  1549. 25 H 1.0000 -3.50992822 -3.33422703 1.49420013
  1550. 26 H 1.0000 -0.90585742 2.41093152 4.84786332
  1551. 27 H 1.0000 -1.39788090 3.61015408 -3.14726797
  1552. 28 H 1.0000 0.64908452 -2.33930692 0.23635944
  1553. 29 H 1.0000 3.06188480 -3.65488629 -1.46919228
  1554. 30 H 1.0000 1.01491938 2.29457472 -4.85281969
  1555. 31 H 1.0000 1.62065917 3.48245726 3.13619530
  1556. 32 H 1.0000 -0.98341162 -2.26270129 -0.21746789
  1557. 33 H 1.0000 -2.46446650 2.47457366 2.40015961
  1558. 34 H 1.0000 -5.06853730 -3.27058489 -0.95350358
  1559. 35 H 1.0000 2.38549994 -2.41173455 2.56104953
  1560. 36 H 1.0000 0.33853452 3.53772646 -0.82257789
  1561. 37 H 1.0000 4.62008181 -3.72717860 0.97853360
  1562. 38 H 1.0000 -2.71941496 -2.18162350 -2.54218013
  1563. 39 H 1.0000 -0.11534417 3.56353505 0.81148306
  1564. 40 H 1.0000 2.35183393 -2.42282465 -2.39319201
  1565. 41 H 1.0000 4.95590473 3.32233390 0.96047118
  1566. 42 H 1.0000 -2.49813251 2.46348356 -2.55408193
  1567. 43 H 1.0000 -0.45116709 -3.48597745 0.82954548
  1568. 44 H 1.0000 -2.68574896 -2.17053340 2.41206141
  1569. 45 H 1.0000 -4.73271438 3.77892761 -0.97156601
  1570. 46 H 1.0000 2.60678239 2.23337251 2.54914773
  1571. 47 H 1.0000 0.00271160 -3.51178604 -0.80451546
  1572. 48 C 6.0000 -1.08047444 -5.77873268 2.82018035
  1573. 49 C 6.0000 -0.52336954 5.91587688 2.79021615
  1574. 50 C 6.0000 -3.12743466 0.17071809 -0.56343881
  1575. 51 C 6.0000 2.47155716 -5.95320030 0.76851335
  1576. 52 C 6.0000 3.02866205 5.74140926 0.73854915
  1577. 53 C 6.0000 0.42459693 -0.00374953 -2.61510581
  1578. 54 C 6.0000 0.41073697 -5.86412787 -2.78324855
  1579. 55 C 6.0000 0.96784187 5.83048169 -2.81321275
  1580. 56 C 6.0000 3.01480161 -0.11897907 0.57040644
  1581. 57 C 6.0000 -3.14129462 -5.68966025 -0.73158156
  1582. 58 C 6.0000 -2.58418973 6.00494932 -0.76154576
  1583. 59 C 6.0000 -0.53722998 0.05548856 2.62207343
  1584. 60 H 1.0000 -1.86477141 -5.74313520 2.13145517
  1585. 61 H 1.0000 -1.30766651 5.95147436 2.10149097
  1586. 62 H 1.0000 -3.91173731 0.20631581 -1.25217222
  1587. 63 H 1.0000 2.83783948 -5.96814348 1.74645017
  1588. 64 H 1.0000 3.39494438 5.72646609 1.71648597
  1589. 65 H 1.0000 0.79087358 -0.01869246 -1.63717722
  1590. 66 H 1.0000 1.19503394 -5.89972535 -2.09452338
  1591. 67 H 1.0000 1.75213884 5.79488422 -2.12448758
  1592. 68 H 1.0000 3.79910426 -0.15457679 1.25913984
  1593. 69 H 1.0000 -3.50757695 -5.67471707 -1.70951837
  1594. 70 H 1.0000 -2.95047206 6.01989249 -1.73948257
  1595. 71 H 1.0000 -0.90350663 0.07043148 1.64414484
  1596. 72 H 1.0000 -0.17015121 -5.82340653 2.30964587
  1597. 73 H 1.0000 0.38695368 5.87120303 2.27968168
  1598. 74 H 1.0000 -2.21711143 0.12604424 -1.07397328
  1599. 75 H 1.0000 3.27043934 -5.99297897 0.09655020
  1600. 76 H 1.0000 3.82754424 5.70163059 0.06658600
  1601. 77 H 1.0000 1.22347912 -0.04352820 -3.28706896
  1602. 78 H 1.0000 -0.49958626 -5.81945402 -2.27271408
  1603. 79 H 1.0000 0.05751864 5.87515555 -2.30267828
  1604. 80 H 1.0000 2.10447839 -0.07430521 1.08094091
  1605. 81 H 1.0000 -3.94017681 -5.64988158 -0.05961840
  1606. 82 H 1.0000 -3.38307192 6.04472799 -0.08958260
  1607. 83 H 1.0000 -1.33611217 0.09526723 3.29403658
  1608. 84 H 1.0000 -1.10295055 -4.92282110 3.41789817
  1609. 85 H 1.0000 -3.14991077 1.02662966 0.03427901
  1610. 86 H 1.0000 2.40527857 4.91740986 0.58766319
  1611. 87 H 1.0000 -0.19878607 -0.82773894 -2.76599180
  1612. 88 H 1.0000 0.51432795 -5.01729600 -3.38532919
  1613. 89 H 1.0000 3.11839259 0.72785280 -0.03167420
  1614. 90 H 1.0000 -2.04192111 5.12620526 -0.60629699
  1615. 91 H 1.0000 0.00503911 -0.82324551 2.77732217
  1616. 92 H 1.0000 0.99031798 4.97457012 -3.41093058
  1617. 93 H 1.0000 3.03727820 -0.97488065 -0.02731142
  1618. 94 H 1.0000 -2.51791114 -4.86566085 -0.58069560
  1619. 95 H 1.0000 0.08615350 0.87948795 2.77295939
  1620. 96 H 1.0000 -0.62696053 5.06904501 3.39229678
  1621. 97 H 1.0000 -3.23102517 -0.67610379 0.03864179
  1622. 98 H 1.0000 1.92928854 -5.07445625 0.61326458
  1623. 99 H 1.0000 -0.11767168 0.87499452 -2.77035458
  1624. 100 H 1.0000 -3.32761952 3.71825679 3.16533652
  1625. 101 H 1.0000 -4.15179878 2.55456316 2.24747525
  1626. 102 H 1.0000 -5.93169031 -2.02690175 -0.18832667
  1627. 103 H 1.0000 -5.77858249 -2.03852349 -1.87749509
  1628. 104 H 1.0000 -6.75586390 -3.19059563 -1.10617971
  1629. 105 H 1.0000 -1.28065977 -2.23120397 6.54895571
  1630. 106 H 1.0000 -0.41750676 -3.47488710 5.78377879
  1631. 107 H 1.0000 -2.10483336 -3.39489785 5.63110266
  1632. 108 H 1.0000 0.94633267 -2.37080424 -6.53006415
  1633. 109 H 1.0000 1.65637787 -3.60286564 -5.60607264
  1634. 110 H 1.0000 -0.03094873 -3.52287638 -5.75874877
  1635. 111 H 1.0000 5.44425539 -2.56348472 1.89638665
  1636. 112 H 1.0000 5.59736322 -2.57510646 0.20721823
  1637. 113 H 1.0000 6.30740841 -3.80716785 1.13120973
  1638. 114 H 1.0000 -3.36578221 -3.35410286 -3.58304681
  1639. 115 H 1.0000 -2.26553060 -2.20743234 -4.17623285
  1640. 116 H 1.0000 2.91773880 -3.63501046 3.60805467
  1641. 117 H 1.0000 1.93161558 -2.38592571 4.19510224
  1642. 118 H 1.0000 -3.66303036 -3.32260554 3.18337678
  1643. 119 H 1.0000 -4.37308123 -2.09054390 2.25937705
  1644. 120 H 1.0000 3.21498695 -3.66650778 -3.15836893
  1645. 121 H 1.0000 4.03916621 -2.50281415 -2.24050765
  1646. 122 H 1.0000 -5.55688796 2.61523373 -1.88941905
  1647. 123 H 1.0000 -5.70999579 2.62685547 -0.20025063
  1648. 124 H 1.0000 -6.42004098 3.85891686 -1.12424214
  1649. 125 H 1.0000 -1.05896525 2.42255325 6.53703174
  1650. 126 H 1.0000 -1.76901044 3.65461465 5.61304024
  1651. 127 H 1.0000 -0.08168384 3.57462540 5.76571637
  1652. 128 H 1.0000 1.16802720 2.28295298 -6.54198811
  1653. 129 H 1.0000 0.30487419 3.52663611 -5.77681120
  1654. 130 H 1.0000 1.99220079 3.44664686 -5.62413507
  1655. 131 H 1.0000 5.81905774 2.07865076 0.19529426
  1656. 132 H 1.0000 5.66594992 2.09027250 1.88446268
  1657. 133 H 1.0000 6.64323133 3.24234464 1.11314731
  1658. 134 H 1.0000 -3.03037137 3.68675947 -3.60108707
  1659. 135 H 1.0000 -2.04424815 2.43767472 -4.18813465
  1660. 136 H 1.0000 3.25314964 3.40585187 3.59001441
  1661. 137 H 1.0000 2.15289803 2.25918135 4.18320044
  1662. 138 H 1.0000 -1.18406542 -6.62556455 3.42226098
  1663. 139 H 1.0000 -0.54584566 6.77178846 3.38793397
  1664. 140 H 1.0000 1.84817367 -6.77719970 0.61762739
  1665. 141 H 1.0000 2.48639344 6.62015331 0.58330038
  1666. 142 H 1.0000 0.43321309 -6.72003945 -3.38096638
  1667. 143 H 1.0000 1.07143285 6.67731356 -3.41529338
  1668. 144 H 1.0000 -2.59902601 -6.56840430 -0.57633279
  1669. 145 H 1.0000 -1.96080625 6.82894871 -0.61065979
  1670. 146 C 6.0000 3.44531984 2.78127630 -2.33028226
  1671. 147 H 1.0000 3.39729565 3.38597604 -1.48723254
  1672. 148 H 1.0000 2.57311638 2.22228241 -2.40509381
  1673. 149 H 1.0000 3.55039779 3.37435455 -3.17640919
  1674. 150 H 1.0000 4.26044866 2.14229291 -2.25240945
  1675. 151 H 1.0000 16.89495055 -7.76195490 -1.04539072
  1676.  
  1677. Atomic Mass
  1678. -----------
  1679.  
  1680. C 12.000000
  1681. H 1.007825
  1682.  
  1683.  
  1684. Effective nuclear repulsion energy (a.u.) 3878.5428526366
  1685.  
  1686. Nuclear Dipole moment (a.u.)
  1687. ----------------------------
  1688. X Y Z
  1689. ---------------- ---------------- ----------------
  1690. -0.0000000000 0.0000000000 -0.0000000000
  1691.  
  1692.  
  1693. XYZ format geometry
  1694. -------------------
  1695. 151
  1696. geom1
  1697. C -3.27959533 3.11355705 2.32228680
  1698. C -5.88366565 -2.63159151 -1.03137642
  1699. C -1.23263510 -2.83589372 5.70590596
  1700. C 0.84124952 -2.96387226 -5.68394548
  1701. C 5.49228006 -3.16817447 1.05333690
  1702. C -2.52101184 -2.79352646 -3.35766888
  1703. C 2.13001870 -2.99782868 3.37961350
  1704. C 0.08305895 2.95163208 -0.00400569
  1705. C -3.55794721 -2.72953752 2.33725811
  1706. C 3.16696796 -3.06181827 -2.31531095
  1707. C -5.60491263 3.21992349 -1.04636930
  1708. C -0.95388209 3.01562127 5.69091307
  1709. C 1.12000253 2.88764273 -5.69893836
  1710. C 5.77103307 2.68334052 1.03834401
  1711. C -2.24265996 3.04956811 -3.37264019
  1712. C 2.40837058 2.84526589 3.36464218
  1713. C -0.19569406 -2.89988291 0.01098720
  1714. H 0.79322485 -2.35918250 -4.84089573
  1715. H 1.28524833 -3.55840507 3.15423556
  1716. H -0.76171710 2.39105593 -0.22939185
  1717. H -3.17451737 3.70663530 1.47615987
  1718. H -1.12755195 -2.24282570 4.85978728
  1719. H -1.73329174 -3.43070825 -3.12922771
  1720. H 0.87077905 2.31445030 0.22443548
  1721. H -3.50992822 -3.33422703 1.49420013
  1722. H -0.90585742 2.41093152 4.84786332
  1723. H -1.39788090 3.61015408 -3.14726797
  1724. H 0.64908452 -2.33930692 0.23635944
  1725. H 3.06188480 -3.65488629 -1.46919228
  1726. H 1.01491938 2.29457472 -4.85281969
  1727. H 1.62065917 3.48245726 3.13619530
  1728. H -0.98341162 -2.26270129 -0.21746789
  1729. H -2.46446650 2.47457366 2.40015961
  1730. H -5.06853730 -3.27058489 -0.95350358
  1731. H 2.38549994 -2.41173455 2.56104953
  1732. H 0.33853452 3.53772646 -0.82257789
  1733. H 4.62008181 -3.72717860 0.97853360
  1734. H -2.71941496 -2.18162350 -2.54218013
  1735. H -0.11534417 3.56353505 0.81148306
  1736. H 2.35183393 -2.42282465 -2.39319201
  1737. H 4.95590473 3.32233390 0.96047118
  1738. H -2.49813251 2.46348356 -2.55408193
  1739. H -0.45116709 -3.48597745 0.82954548
  1740. H -2.68574896 -2.17053340 2.41206141
  1741. H -4.73271438 3.77892761 -0.97156601
  1742. H 2.60678239 2.23337251 2.54914773
  1743. H 0.00271160 -3.51178604 -0.80451546
  1744. C -1.08047444 -5.77873268 2.82018035
  1745. C -0.52336954 5.91587688 2.79021615
  1746. C -3.12743466 0.17071809 -0.56343881
  1747. C 2.47155716 -5.95320030 0.76851335
  1748. C 3.02866205 5.74140926 0.73854915
  1749. C 0.42459693 -0.00374953 -2.61510581
  1750. C 0.41073697 -5.86412787 -2.78324855
  1751. C 0.96784187 5.83048169 -2.81321275
  1752. C 3.01480161 -0.11897907 0.57040644
  1753. C -3.14129462 -5.68966025 -0.73158156
  1754. C -2.58418973 6.00494932 -0.76154576
  1755. C -0.53722998 0.05548856 2.62207343
  1756. H -1.86477141 -5.74313520 2.13145517
  1757. H -1.30766651 5.95147436 2.10149097
  1758. H -3.91173731 0.20631581 -1.25217222
  1759. H 2.83783948 -5.96814348 1.74645017
  1760. H 3.39494438 5.72646609 1.71648597
  1761. H 0.79087358 -0.01869246 -1.63717722
  1762. H 1.19503394 -5.89972535 -2.09452338
  1763. H 1.75213884 5.79488422 -2.12448758
  1764. H 3.79910426 -0.15457679 1.25913984
  1765. H -3.50757695 -5.67471707 -1.70951837
  1766. H -2.95047206 6.01989249 -1.73948257
  1767. H -0.90350663 0.07043148 1.64414484
  1768. H -0.17015121 -5.82340653 2.30964587
  1769. H 0.38695368 5.87120303 2.27968168
  1770. H -2.21711143 0.12604424 -1.07397328
  1771. H 3.27043934 -5.99297897 0.09655020
  1772. H 3.82754424 5.70163059 0.06658600
  1773. H 1.22347912 -0.04352820 -3.28706896
  1774. H -0.49958626 -5.81945402 -2.27271408
  1775. H 0.05751864 5.87515555 -2.30267828
  1776. H 2.10447839 -0.07430521 1.08094091
  1777. H -3.94017681 -5.64988158 -0.05961840
  1778. H -3.38307192 6.04472799 -0.08958260
  1779. H -1.33611217 0.09526723 3.29403658
  1780. H -1.10295055 -4.92282110 3.41789817
  1781. H -3.14991077 1.02662966 0.03427901
  1782. H 2.40527857 4.91740986 0.58766319
  1783. H -0.19878607 -0.82773894 -2.76599180
  1784. H 0.51432795 -5.01729600 -3.38532919
  1785. H 3.11839259 0.72785280 -0.03167420
  1786. H -2.04192111 5.12620526 -0.60629699
  1787. H 0.00503911 -0.82324551 2.77732217
  1788. H 0.99031798 4.97457012 -3.41093058
  1789. H 3.03727820 -0.97488065 -0.02731142
  1790. H -2.51791114 -4.86566085 -0.58069560
  1791. H 0.08615350 0.87948795 2.77295939
  1792. H -0.62696053 5.06904501 3.39229678
  1793. H -3.23102517 -0.67610379 0.03864179
  1794. H 1.92928854 -5.07445625 0.61326458
  1795. H -0.11767168 0.87499452 -2.77035458
  1796. H -3.32761952 3.71825679 3.16533652
  1797. H -4.15179878 2.55456316 2.24747525
  1798. H -5.93169031 -2.02690175 -0.18832667
  1799. H -5.77858249 -2.03852349 -1.87749509
  1800. H -6.75586390 -3.19059563 -1.10617971
  1801. H -1.28065977 -2.23120397 6.54895571
  1802. H -0.41750676 -3.47488710 5.78377879
  1803. H -2.10483336 -3.39489785 5.63110266
  1804. H 0.94633267 -2.37080424 -6.53006415
  1805. H 1.65637787 -3.60286564 -5.60607264
  1806. H -0.03094873 -3.52287638 -5.75874877
  1807. H 5.44425539 -2.56348472 1.89638665
  1808. H 5.59736322 -2.57510646 0.20721823
  1809. H 6.30740841 -3.80716785 1.13120973
  1810. H -3.36578221 -3.35410286 -3.58304681
  1811. H -2.26553060 -2.20743234 -4.17623285
  1812. H 2.91773880 -3.63501046 3.60805467
  1813. H 1.93161558 -2.38592571 4.19510224
  1814. H -3.66303036 -3.32260554 3.18337678
  1815. H -4.37308123 -2.09054390 2.25937705
  1816. H 3.21498695 -3.66650778 -3.15836893
  1817. H 4.03916621 -2.50281415 -2.24050765
  1818. H -5.55688796 2.61523373 -1.88941905
  1819. H -5.70999579 2.62685547 -0.20025063
  1820. H -6.42004098 3.85891686 -1.12424214
  1821. H -1.05896525 2.42255325 6.53703174
  1822. H -1.76901044 3.65461465 5.61304024
  1823. H -0.08168384 3.57462540 5.76571637
  1824. H 1.16802720 2.28295298 -6.54198811
  1825. H 0.30487419 3.52663611 -5.77681120
  1826. H 1.99220079 3.44664686 -5.62413507
  1827. H 5.81905774 2.07865076 0.19529426
  1828. H 5.66594992 2.09027250 1.88446268
  1829. H 6.64323133 3.24234464 1.11314731
  1830. H -3.03037137 3.68675947 -3.60108707
  1831. H -2.04424815 2.43767472 -4.18813465
  1832. H 3.25314964 3.40585187 3.59001441
  1833. H 2.15289803 2.25918135 4.18320044
  1834. H -1.18406542 -6.62556455 3.42226098
  1835. H -0.54584566 6.77178846 3.38793397
  1836. H 1.84817367 -6.77719970 0.61762739
  1837. H 2.48639344 6.62015331 0.58330038
  1838. H 0.43321309 -6.72003945 -3.38096638
  1839. H 1.07143285 6.67731356 -3.41529338
  1840. H -2.59902601 -6.56840430 -0.57633279
  1841. H -1.96080625 6.82894871 -0.61065979
  1842. C 3.44531984 2.78127630 -2.33028226
  1843. H 3.39729565 3.38597604 -1.48723254
  1844. H 2.57311638 2.22228241 -2.40509381
  1845. H 3.55039779 3.37435455 -3.17640919
  1846. H 4.26044866 2.14229291 -2.25240945
  1847. H 16.89495055 -7.76195490 -1.04539072
  1848.  
  1849. ==============================================================================
  1850. internuclear distances
  1851. ------------------------------------------------------------------------------
  1852. center one | center two | atomic units | angstroms
  1853. ------------------------------------------------------------------------------
  1854. 18 H | 4 C | 1.96267 | 1.03860
  1855. 19 H | 7 C | 1.96266 | 1.03859
  1856. 20 H | 8 C | 1.96267 | 1.03860
  1857. 21 H | 1 C | 1.96269 | 1.03861
  1858. 22 H | 3 C | 1.96267 | 1.03860
  1859. 23 H | 6 C | 1.96267 | 1.03860
  1860. 24 H | 8 C | 1.96267 | 1.03860
  1861. 25 H | 9 C | 1.96268 | 1.03861
  1862. 26 H | 12 C | 1.96267 | 1.03860
  1863. 27 H | 15 C | 1.96268 | 1.03861
  1864. 28 H | 17 C | 1.96267 | 1.03860
  1865. 29 H | 10 C | 1.96267 | 1.03860
  1866. 30 H | 13 C | 1.96267 | 1.03860
  1867. 31 H | 16 C | 1.96267 | 1.03860
  1868. 32 H | 17 C | 1.96267 | 1.03860
  1869. 33 H | 1 C | 1.96277 | 1.03865
  1870. 34 H | 2 C | 1.96278 | 1.03866
  1871. 35 H | 7 C | 1.96279 | 1.03866
  1872. 36 H | 8 C | 1.96280 | 1.03867
  1873. 37 H | 5 C | 1.96278 | 1.03866
  1874. 38 H | 6 C | 1.96278 | 1.03866
  1875. 39 H | 8 C | 1.96278 | 1.03866
  1876. 40 H | 10 C | 1.96279 | 1.03866
  1877. 41 H | 14 C | 1.96278 | 1.03866
  1878. 42 H | 15 C | 1.96277 | 1.03865
  1879. 43 H | 17 C | 1.96278 | 1.03866
  1880. 44 H | 9 C | 1.96278 | 1.03866
  1881. 45 H | 11 C | 1.96278 | 1.03866
  1882. 46 H | 16 C | 1.96278 | 1.03866
  1883. 47 H | 17 C | 1.96280 | 1.03867
  1884. 60 H | 48 C | 1.97359 | 1.04438
  1885. 61 H | 49 C | 1.97359 | 1.04438
  1886. 62 H | 50 C | 1.97361 | 1.04439
  1887. 63 H | 51 C | 1.97361 | 1.04439
  1888. 64 H | 52 C | 1.97361 | 1.04439
  1889. 65 H | 53 C | 1.97359 | 1.04438
  1890. 66 H | 54 C | 1.97359 | 1.04438
  1891. 67 H | 55 C | 1.97359 | 1.04438
  1892. 68 H | 56 C | 1.97361 | 1.04439
  1893. 69 H | 57 C | 1.97361 | 1.04439
  1894. 70 H | 58 C | 1.97361 | 1.04439
  1895. 71 H | 59 C | 1.97359 | 1.04438
  1896. 72 H | 48 C | 1.97413 | 1.04467
  1897. 73 H | 49 C | 1.97413 | 1.04467
  1898. 74 H | 50 C | 1.97413 | 1.04467
  1899. 75 H | 51 C | 1.97413 | 1.04467
  1900. 76 H | 52 C | 1.97413 | 1.04467
  1901. 77 H | 53 C | 1.97413 | 1.04467
  1902. 78 H | 54 C | 1.97413 | 1.04467
  1903. 79 H | 55 C | 1.97413 | 1.04467
  1904. 80 H | 56 C | 1.97413 | 1.04467
  1905. 81 H | 57 C | 1.97413 | 1.04467
  1906. 82 H | 58 C | 1.97413 | 1.04467
  1907. 83 H | 59 C | 1.97413 | 1.04467
  1908. 84 H | 48 C | 1.97325 | 1.04420
  1909. 85 H | 50 C | 1.97325 | 1.04420
  1910. 86 H | 52 C | 1.97325 | 1.04420
  1911. 87 H | 53 C | 1.97323 | 1.04419
  1912. 88 H | 54 C | 1.97325 | 1.04420
  1913. 89 H | 56 C | 1.97325 | 1.04420
  1914. 90 H | 58 C | 1.97325 | 1.04420
  1915. 91 H | 59 C | 1.97323 | 1.04419
  1916. 92 H | 55 C | 1.97325 | 1.04420
  1917. 93 H | 56 C | 1.97324 | 1.04419
  1918. 94 H | 57 C | 1.97325 | 1.04420
  1919. 95 H | 59 C | 1.97325 | 1.04420
  1920. 96 H | 49 C | 1.97325 | 1.04420
  1921. 97 H | 50 C | 1.97324 | 1.04419
  1922. 98 H | 51 C | 1.97325 | 1.04420
  1923. 99 H | 53 C | 1.97325 | 1.04420
  1924. 100 H | 1 C | 1.96268 | 1.03861
  1925. 101 H | 1 C | 1.96278 | 1.03866
  1926. 102 H | 2 C | 1.96267 | 1.03860
  1927. 103 H | 2 C | 1.96267 | 1.03860
  1928. 104 H | 2 C | 1.96278 | 1.03866
  1929. 105 H | 3 C | 1.96267 | 1.03860
  1930. 106 H | 3 C | 1.96278 | 1.03866
  1931. 107 H | 3 C | 1.96278 | 1.03866
  1932. 108 H | 4 C | 1.96267 | 1.03860
  1933. 109 H | 4 C | 1.96278 | 1.03866
  1934. 110 H | 4 C | 1.96278 | 1.03866
  1935. 111 H | 5 C | 1.96267 | 1.03860
  1936. 112 H | 5 C | 1.96267 | 1.03860
  1937. 113 H | 5 C | 1.96278 | 1.03866
  1938. 114 H | 6 C | 1.96266 | 1.03859
  1939. 115 H | 6 C | 1.96279 | 1.03866
  1940. 116 H | 7 C | 1.96267 | 1.03860
  1941. 117 H | 7 C | 1.96278 | 1.03866
  1942. 118 H | 9 C | 1.96267 | 1.03860
  1943. 119 H | 9 C | 1.96279 | 1.03866
  1944. 120 H | 10 C | 1.96268 | 1.03861
  1945. 121 H | 10 C | 1.96278 | 1.03866
  1946. 122 H | 11 C | 1.96267 | 1.03860
  1947. 123 H | 11 C | 1.96267 | 1.03860
  1948. 124 H | 11 C | 1.96278 | 1.03866
  1949. 125 H | 12 C | 1.96267 | 1.03860
  1950. 126 H | 12 C | 1.96278 | 1.03866
  1951. 127 H | 12 C | 1.96278 | 1.03866
  1952. 128 H | 13 C | 1.96267 | 1.03860
  1953. 129 H | 13 C | 1.96278 | 1.03866
  1954. 130 H | 13 C | 1.96278 | 1.03866
  1955. 131 H | 14 C | 1.96267 | 1.03860
  1956. 132 H | 14 C | 1.96267 | 1.03860
  1957. 133 H | 14 C | 1.96278 | 1.03866
  1958. 134 H | 15 C | 1.96267 | 1.03860
  1959. 135 H | 15 C | 1.96278 | 1.03866
  1960. 136 H | 16 C | 1.96268 | 1.03861
  1961. 137 H | 16 C | 1.96277 | 1.03865
  1962. 138 H | 48 C | 1.97325 | 1.04420
  1963. 139 H | 49 C | 1.97325 | 1.04420
  1964. 140 H | 51 C | 1.97325 | 1.04420
  1965. 141 H | 52 C | 1.97325 | 1.04420
  1966. 142 H | 54 C | 1.97325 | 1.04420
  1967. 143 H | 55 C | 1.97325 | 1.04420
  1968. 144 H | 57 C | 1.97325 | 1.04420
  1969. 145 H | 58 C | 1.97325 | 1.04420
  1970. 147 H | 146 C | 1.96268 | 1.03861
  1971. 148 H | 146 C | 1.96278 | 1.03866
  1972. 149 H | 146 C | 1.96269 | 1.03861
  1973. 150 H | 146 C | 1.96277 | 1.03865
  1974. ------------------------------------------------------------------------------
  1975. number of included internuclear distances: 120
  1976. ==============================================================================
  1977.  
  1978.  
  1979.  
  1980. ==============================================================================
  1981. internuclear angles
  1982. ------------------------------------------------------------------------------
  1983. center 1 | center 2 | center 3 | degrees
  1984. ------------------------------------------------------------------------------
  1985. 21 H | 1 C | 33 H | 109.45
  1986. 21 H | 1 C | 100 H | 109.48
  1987. 21 H | 1 C | 101 H | 109.49
  1988. 33 H | 1 C | 100 H | 109.49
  1989. 33 H | 1 C | 101 H | 109.47
  1990. 100 H | 1 C | 101 H | 109.45
  1991. 34 H | 2 C | 102 H | 109.49
  1992. 34 H | 2 C | 103 H | 109.45
  1993. 34 H | 2 C | 104 H | 109.47
  1994. 102 H | 2 C | 103 H | 109.48
  1995. 102 H | 2 C | 104 H | 109.45
  1996. 103 H | 2 C | 104 H | 109.49
  1997. 22 H | 3 C | 105 H | 109.48
  1998. 22 H | 3 C | 106 H | 109.45
  1999. 22 H | 3 C | 107 H | 109.49
  2000. 105 H | 3 C | 106 H | 109.49
  2001. 105 H | 3 C | 107 H | 109.45
  2002. 106 H | 3 C | 107 H | 109.47
  2003. 18 H | 4 C | 108 H | 109.48
  2004. 18 H | 4 C | 109 H | 109.49
  2005. 18 H | 4 C | 110 H | 109.45
  2006. 108 H | 4 C | 109 H | 109.45
  2007. 108 H | 4 C | 110 H | 109.49
  2008. 109 H | 4 C | 110 H | 109.47
  2009. 37 H | 5 C | 111 H | 109.45
  2010. 37 H | 5 C | 112 H | 109.49
  2011. 37 H | 5 C | 113 H | 109.47
  2012. 111 H | 5 C | 112 H | 109.48
  2013. 111 H | 5 C | 113 H | 109.49
  2014. 112 H | 5 C | 113 H | 109.45
  2015. 23 H | 6 C | 38 H | 109.49
  2016. 23 H | 6 C | 114 H | 109.48
  2017. 23 H | 6 C | 115 H | 109.45
  2018. 38 H | 6 C | 114 H | 109.45
  2019. 38 H | 6 C | 115 H | 109.47
  2020. 114 H | 6 C | 115 H | 109.49
  2021. 19 H | 7 C | 35 H | 109.49
  2022. 19 H | 7 C | 116 H | 109.48
  2023. 19 H | 7 C | 117 H | 109.45
  2024. 35 H | 7 C | 116 H | 109.45
  2025. 35 H | 7 C | 117 H | 109.47
  2026. 116 H | 7 C | 117 H | 109.49
  2027. 20 H | 8 C | 24 H | 109.48
  2028. 20 H | 8 C | 36 H | 109.49
  2029. 20 H | 8 C | 39 H | 109.45
  2030. 24 H | 8 C | 36 H | 109.45
  2031. 24 H | 8 C | 39 H | 109.49
  2032. 36 H | 8 C | 39 H | 109.47
  2033. 25 H | 9 C | 44 H | 109.45
  2034. 25 H | 9 C | 118 H | 109.48
  2035. 25 H | 9 C | 119 H | 109.49
  2036. 44 H | 9 C | 118 H | 109.49
  2037. 44 H | 9 C | 119 H | 109.47
  2038. 118 H | 9 C | 119 H | 109.45
  2039. 29 H | 10 C | 40 H | 109.45
  2040. 29 H | 10 C | 120 H | 109.48
  2041. 29 H | 10 C | 121 H | 109.49
  2042. 40 H | 10 C | 120 H | 109.49
  2043. 40 H | 10 C | 121 H | 109.47
  2044. 120 H | 10 C | 121 H | 109.45
  2045. 45 H | 11 C | 122 H | 109.45
  2046. 45 H | 11 C | 123 H | 109.49
  2047. 45 H | 11 C | 124 H | 109.47
  2048. 122 H | 11 C | 123 H | 109.48
  2049. 122 H | 11 C | 124 H | 109.49
  2050. 123 H | 11 C | 124 H | 109.45
  2051. 26 H | 12 C | 125 H | 109.48
  2052. 26 H | 12 C | 126 H | 109.49
  2053. 26 H | 12 C | 127 H | 109.45
  2054. 125 H | 12 C | 126 H | 109.45
  2055. 125 H | 12 C | 127 H | 109.49
  2056. 126 H | 12 C | 127 H | 109.47
  2057. 30 H | 13 C | 128 H | 109.48
  2058. 30 H | 13 C | 129 H | 109.45
  2059. 30 H | 13 C | 130 H | 109.49
  2060. 128 H | 13 C | 129 H | 109.49
  2061. 128 H | 13 C | 130 H | 109.45
  2062. 129 H | 13 C | 130 H | 109.47
  2063. 41 H | 14 C | 131 H | 109.49
  2064. 41 H | 14 C | 132 H | 109.45
  2065. 41 H | 14 C | 133 H | 109.47
  2066. 131 H | 14 C | 132 H | 109.48
  2067. 131 H | 14 C | 133 H | 109.45
  2068. 132 H | 14 C | 133 H | 109.49
  2069. 27 H | 15 C | 42 H | 109.49
  2070. 27 H | 15 C | 134 H | 109.48
  2071. 27 H | 15 C | 135 H | 109.45
  2072. 42 H | 15 C | 134 H | 109.45
  2073. 42 H | 15 C | 135 H | 109.47
  2074. 134 H | 15 C | 135 H | 109.49
  2075. 31 H | 16 C | 46 H | 109.49
  2076. 31 H | 16 C | 136 H | 109.48
  2077. 31 H | 16 C | 137 H | 109.45
  2078. 46 H | 16 C | 136 H | 109.45
  2079. 46 H | 16 C | 137 H | 109.47
  2080. 136 H | 16 C | 137 H | 109.49
  2081. 28 H | 17 C | 32 H | 109.48
  2082. 28 H | 17 C | 43 H | 109.49
  2083. 28 H | 17 C | 47 H | 109.45
  2084. 32 H | 17 C | 43 H | 109.45
  2085. 32 H | 17 C | 47 H | 109.49
  2086. 43 H | 17 C | 47 H | 109.47
  2087. 60 H | 48 C | 72 H | 109.49
  2088. 60 H | 48 C | 84 H | 109.47
  2089. 60 H | 48 C | 138 H | 109.47
  2090. 72 H | 48 C | 84 H | 109.48
  2091. 72 H | 48 C | 138 H | 109.48
  2092. 84 H | 48 C | 138 H | 109.42
  2093. 61 H | 49 C | 73 H | 109.49
  2094. 61 H | 49 C | 96 H | 109.47
  2095. 61 H | 49 C | 139 H | 109.47
  2096. 73 H | 49 C | 96 H | 109.48
  2097. 73 H | 49 C | 139 H | 109.48
  2098. 96 H | 49 C | 139 H | 109.42
  2099. 62 H | 50 C | 74 H | 109.49
  2100. 62 H | 50 C | 85 H | 109.47
  2101. 62 H | 50 C | 97 H | 109.47
  2102. 74 H | 50 C | 85 H | 109.48
  2103. 74 H | 50 C | 97 H | 109.48
  2104. 85 H | 50 C | 97 H | 109.42
  2105. 63 H | 51 C | 75 H | 109.48
  2106. 63 H | 51 C | 98 H | 109.47
  2107. 63 H | 51 C | 140 H | 109.47
  2108. 75 H | 51 C | 98 H | 109.48
  2109. 75 H | 51 C | 140 H | 109.48
  2110. 98 H | 51 C | 140 H | 109.42
  2111. 64 H | 52 C | 76 H | 109.48
  2112. 64 H | 52 C | 86 H | 109.47
  2113. 64 H | 52 C | 141 H | 109.47
  2114. 76 H | 52 C | 86 H | 109.48
  2115. 76 H | 52 C | 141 H | 109.48
  2116. 86 H | 52 C | 141 H | 109.42
  2117. 65 H | 53 C | 77 H | 109.49
  2118. 65 H | 53 C | 87 H | 109.47
  2119. 65 H | 53 C | 99 H | 109.47
  2120. 77 H | 53 C | 87 H | 109.48
  2121. 77 H | 53 C | 99 H | 109.48
  2122. 87 H | 53 C | 99 H | 109.42
  2123. 66 H | 54 C | 78 H | 109.49
  2124. 66 H | 54 C | 88 H | 109.47
  2125. 66 H | 54 C | 142 H | 109.47
  2126. 78 H | 54 C | 88 H | 109.48
  2127. 78 H | 54 C | 142 H | 109.48
  2128. 88 H | 54 C | 142 H | 109.42
  2129. 67 H | 55 C | 79 H | 109.49
  2130. 67 H | 55 C | 92 H | 109.47
  2131. 67 H | 55 C | 143 H | 109.47
  2132. 79 H | 55 C | 92 H | 109.48
  2133. 79 H | 55 C | 143 H | 109.48
  2134. 92 H | 55 C | 143 H | 109.42
  2135. 68 H | 56 C | 80 H | 109.49
  2136. 68 H | 56 C | 89 H | 109.47
  2137. 68 H | 56 C | 93 H | 109.47
  2138. 80 H | 56 C | 89 H | 109.48
  2139. 80 H | 56 C | 93 H | 109.48
  2140. 89 H | 56 C | 93 H | 109.42
  2141. 69 H | 57 C | 81 H | 109.48
  2142. 69 H | 57 C | 94 H | 109.47
  2143. 69 H | 57 C | 144 H | 109.47
  2144. 81 H | 57 C | 94 H | 109.48
  2145. 81 H | 57 C | 144 H | 109.48
  2146. 94 H | 57 C | 144 H | 109.42
  2147. 70 H | 58 C | 82 H | 109.48
  2148. 70 H | 58 C | 90 H | 109.47
  2149. 70 H | 58 C | 145 H | 109.47
  2150. 82 H | 58 C | 90 H | 109.48
  2151. 82 H | 58 C | 145 H | 109.48
  2152. 90 H | 58 C | 145 H | 109.42
  2153. 71 H | 59 C | 83 H | 109.49
  2154. 71 H | 59 C | 91 H | 109.47
  2155. 71 H | 59 C | 95 H | 109.47
  2156. 83 H | 59 C | 91 H | 109.48
  2157. 83 H | 59 C | 95 H | 109.48
  2158. 91 H | 59 C | 95 H | 109.42
  2159. 147 H | 146 C | 148 H | 109.45
  2160. 147 H | 146 C | 149 H | 109.48
  2161. 147 H | 146 C | 150 H | 109.49
  2162. 148 H | 146 C | 149 H | 109.49
  2163. 148 H | 146 C | 150 H | 109.47
  2164. 149 H | 146 C | 150 H | 109.45
  2165. ------------------------------------------------------------------------------
  2166. number of included internuclear angles: 180
  2167. ==============================================================================
  2168.  
  2169.  
  2170.  
  2171. library name resolved from: environment
  2172. library file name is: </home/guillaume/Programs/nwchem6.5/src/basis/libraries/>
  2173.  
  2174.  
  2175.  
  2176. Summary of "ao basis" -> "" (cartesian)
  2177. ------------------------------------------------------------------------------
  2178. Tag Description Shells Functions and Types
  2179. ---------------- ------------------------------ ------ ---------------------
  2180. * 6-31G** on all atoms
  2181.  
  2182.  
  2183.  
  2184. NWChem DFT Module
  2185. -----------------
  2186.  
  2187.  
  2188. nwpath1
  2189.  
  2190.  
  2191. Basis "ao basis" -> "ao basis" (cartesian)
  2192. -----
  2193. C (Carbon)
  2194. ----------
  2195. Exponent Coefficients
  2196. -------------- ---------------------------------------------------------
  2197. 1 S 3.04752490E+03 0.001835
  2198. 1 S 4.57369510E+02 0.014037
  2199. 1 S 1.03948690E+02 0.068843
  2200. 1 S 2.92101550E+01 0.232184
  2201. 1 S 9.28666300E+00 0.467941
  2202. 1 S 3.16392700E+00 0.362312
  2203.  
  2204. 2 S 7.86827240E+00 -0.119332
  2205. 2 S 1.88128850E+00 -0.160854
  2206. 2 S 5.44249300E-01 1.143456
  2207.  
  2208. 3 P 7.86827240E+00 0.068999
  2209. 3 P 1.88128850E+00 0.316424
  2210. 3 P 5.44249300E-01 0.744308
  2211.  
  2212. 4 S 1.68714400E-01 1.000000
  2213.  
  2214. 5 P 1.68714400E-01 1.000000
  2215.  
  2216. 6 D 8.00000000E-01 1.000000
  2217.  
  2218. H (Hydrogen)
  2219. ------------
  2220. Exponent Coefficients
  2221. -------------- ---------------------------------------------------------
  2222. 1 S 1.87311370E+01 0.033495
  2223. 1 S 2.82539370E+00 0.234727
  2224. 1 S 6.40121700E-01 0.813757
  2225.  
  2226. 2 S 1.61277800E-01 1.000000
  2227.  
  2228. 3 P 1.10000000E+00 1.000000
  2229.  
  2230.  
  2231.  
  2232. Summary of "ao basis" -> "ao basis" (cartesian)
  2233. ------------------------------------------------------------------------------
  2234. Tag Description Shells Functions and Types
  2235. ---------------- ------------------------------ ------ ---------------------
  2236. C 6-31G** 6 15 3s2p1d
  2237. H 6-31G** 3 5 2s1p
  2238.  
  2239.  
  2240.  
  2241.  
  2242. Summary of "ao basis" -> "ao basis" (cartesian)
  2243. ------------------------------------------------------------------------------
  2244. Tag Description Shells Functions and Types
  2245. ---------------- ------------------------------ ------ ---------------------
  2246. C 6-31G** 6 15 3s2p1d
  2247. H 6-31G** 3 5 2s1p
  2248.  
  2249.  
  2250. Caching 1-el integrals
  2251.  
  2252. General Information
  2253. -------------------
  2254. SCF calculation type: DFT
  2255. Wavefunction type: spin polarized.
  2256. No. of atoms : 151
  2257. No. of electrons : 301
  2258. Alpha electrons : 151
  2259. Beta electrons : 150
  2260. Charge : 0
  2261. Spin multiplicity: 2
  2262. Use of symmetry is: off; symmetry adaption is: off
  2263. Maximum number of iterations: 100
  2264. This is a Direct SCF calculation.
  2265. AO basis - number of functions: 1055
  2266. number of shells: 543
  2267. Convergence on energy requested: 1.00D-06
  2268. Convergence on density requested: 1.00D-05
  2269. Convergence on gradient requested: 5.00D-04
  2270.  
  2271. XC Information
  2272. --------------
  2273. Hartree-Fock (Exact) Exchange 0.803
  2274. Slater Exchange Functional 0.197 local
  2275. Becke 1988 Exchange Functional 0.211 non-local
  2276. Lee-Yang-Parr Correlation Functional 0.679
  2277.  
  2278. Grid Information
  2279. ----------------
  2280. Grid used for XC integration: medium
  2281. Radial quadrature: Mura-Knowles
  2282. Angular quadrature: Lebedev.
  2283. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  2284. --- ---------- --------- --------- ---------
  2285. C 0.70 49 14.0 434
  2286. H 0.35 45 14.0 434
  2287. Grid pruning is: on
  2288. Number of quadrature shells: 6915
  2289. Spatial weights used: Erf1
  2290.  
  2291. Convergence Information
  2292. -----------------------
  2293. Convergence aids based upon iterative change in
  2294. total energy or number of iterations.
  2295. Levelshifting, if invoked, occurs when the
  2296. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  2297. DIIS, if invoked, will attempt to extrapolate
  2298. using up to (NFOCK): 10 stored Fock matrices.
  2299.  
  2300. Damping( 0%) Levelshifting(0.5) DIIS
  2301. --------------- ------------------- ---------------
  2302. dE on: start ASAP start
  2303. dE off: 2 iters 100 iters 100 iters
  2304.  
  2305.  
  2306. Screening Tolerance Information
  2307. -------------------------------
  2308. Density screening/tol_rho: 1.00D-10
  2309. AO Gaussian exp screening on grid/accAOfunc: 14
  2310. CD Gaussian exp screening on grid/accCDfunc: 20
  2311. XC Gaussian exp screening on grid/accXCfunc: 20
  2312. Schwarz screening/accCoul: 1.00D-08
  2313.  
  2314.  
  2315. Superposition of Atomic Density Guess
  2316. -------------------------------------
  2317.  
  2318. Sum of atomic energies: -1190.09376168
  2319.  
  2320. Non-variational initial energy
  2321. ------------------------------
  2322.  
  2323. Total energy = -1212.210945
  2324. 1-e energy = -9295.536975
  2325. 2-e energy = 4204.783178
  2326. HOMO = -0.191186
  2327. LUMO = 0.040286
  2328.  
  2329. Time after variat. SCF: 45.2
  2330. Time prior to 1st pass: 45.2
  2331.  
  2332. Grid_pts file = ./nwpath1.gridpts.0
  2333. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  2334. Max. records in memory = 270 Max. recs in file = 1858606
  2335.  
  2336.  
  2337. Memory utilization after 1st SCF pass:
  2338. Heap Space remaining (MW): 9.75 9749530
  2339. Stack Space remaining (MW): 13.05 13052148
  2340.  
  2341. convergence iter energy DeltaE RMS-Dens Diis-err time
  2342. ---------------- ----- ----------------- --------- --------- --------- ------
  2343. d= 0,ls=0.0,diis 1 -1212.2523919579 -5.09D+03 4.78D-04 6.54D-01 217.9
  2344. 4.65D-04 6.42D-01
  2345. d= 0,ls=0.0,diis 2 -1212.5763574178 -3.24D-01 1.52D-04 5.33D-02 345.7
  2346. 1.50D-04 5.25D-02
  2347. d= 0,ls=0.0,diis 3 -1212.6033676172 -2.70D-02 6.03D-05 5.95D-03 474.5
  2348. 5.93D-05 5.86D-03
  2349. d= 0,ls=0.0,diis 4 -1212.6071080586 -3.74D-03 1.84D-05 9.56D-05 667.0
  2350. 1.83D-05 9.32D-05
  2351. d= 0,ls=0.0,diis 5 -1212.6071717180 -6.37D-05 2.04D-06 1.16D-06 860.4
  2352. 2.03D-06 1.13D-06
  2353. Resetting Diis
  2354. d= 0,ls=0.0,diis 6 -1212.6071729386 -1.22D-06 4.37D-07 4.49D-08 1051.3
  2355. 4.37D-07 4.48D-08
  2356. d= 0,ls=0.0,diis 7 -1212.6071729779 -3.93D-08 4.99D-08 3.68D-09 1242.3
  2357. 4.98D-08 3.67D-09
  2358.  
  2359.  
  2360. Total DFT energy = -1212.607172977871
  2361. One electron energy = -9342.365668077207
  2362. Coulomb energy = 4457.878675812713
  2363. Exchange-Corr. energy = -206.663033349986
  2364. Nuclear repulsion energy = 3878.542852636608
  2365.  
  2366. Numeric. integr. density = 300.999864329819
  2367.  
  2368. Total iterative time = 1197.3s
  2369.  
  2370.  
  2371.  
  2372. DFT Final Alpha Molecular Orbital Analysis
  2373. ------------------------------------------
  2374.  
  2375. Vector 30 Occ=1.000000D+00 E=-1.094259D+01
  2376. MO Center= -4.3D-02, 3.0D-01, 2.8D-03, r^2= 8.5D+00
  2377. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2378. ----- ------------ --------------- ----- ------------ ---------------
  2379. 106 0.735733 8 C s 241 -0.669797 17 C s
  2380.  
  2381. Vector 31 Occ=1.000000D+00 E=-9.216630D-01
  2382. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.1D+01
  2383. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2384. ----- ------------ --------------- ----- ------------ ---------------
  2385. 107 0.114960 8 C s 242 0.114965 17 C s
  2386. 482 0.105748 53 C s 572 0.105746 59 C s
  2387.  
  2388. Vector 32 Occ=1.000000D+00 E=-9.189287D-01
  2389. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.1D+01
  2390. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2391. ----- ------------ --------------- ----- ------------ ---------------
  2392. 107 0.116617 8 C s 242 -0.116614 17 C s
  2393.  
  2394. Vector 33 Occ=1.000000D+00 E=-9.172301D-01
  2395. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.9D+01
  2396. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2397. ----- ------------ --------------- ----- ------------ ---------------
  2398. 437 0.124465 50 C s 527 -0.124463 56 C s
  2399. 441 0.113534 50 C s 531 -0.113532 56 C s
  2400.  
  2401. Vector 34 Occ=1.000000D+00 E=-9.169687D-01
  2402. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.8D+01
  2403. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2404. ----- ------------ --------------- ----- ------------ ---------------
  2405. 482 0.126702 53 C s 572 -0.126698 59 C s
  2406. 486 0.114775 53 C s 576 -0.114772 59 C s
  2407.  
  2408. Vector 35 Occ=1.000000D+00 E=-9.157320D-01
  2409. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.7D+01
  2410. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2411. ----- ------------ --------------- ----- ------------ ---------------
  2412. 452 0.110609 51 C s 467 -0.110630 52 C s
  2413. 542 -0.110627 57 C s 557 0.110611 58 C s
  2414. 456 0.099753 51 C s 471 -0.099771 52 C s
  2415. 546 -0.099768 57 C s 561 0.099755 58 C s
  2416.  
  2417. Vector 36 Occ=1.000000D+00 E=-9.154557D-01
  2418. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.6D+01
  2419. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2420. ----- ------------ --------------- ----- ------------ ---------------
  2421. 32 0.123051 3 C s 47 -0.123038 4 C s
  2422. 167 -0.123039 12 C s 182 0.123057 13 C s
  2423.  
  2424. Vector 37 Occ=1.000000D+00 E=-9.146439D-01
  2425. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.3D+01
  2426. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2427. ----- ------------ --------------- ----- ------------ ---------------
  2428. 452 0.130716 51 C s 467 0.130707 52 C s
  2429. 542 0.130707 57 C s 557 0.130714 58 C s
  2430. 456 0.118006 51 C s 471 0.117997 52 C s
  2431. 546 0.117998 57 C s 561 0.118004 58 C s
  2432.  
  2433. Vector 38 Occ=1.000000D+00 E=-9.138955D-01
  2434. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.9D+01
  2435. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2436. ----- ------------ --------------- ----- ------------ ---------------
  2437. 32 0.142229 3 C s 47 0.142243 4 C s
  2438. 167 0.142226 12 C s 182 0.142218 13 C s
  2439.  
  2440. Vector 39 Occ=1.000000D+00 E=-9.135702D-01
  2441. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 4.1D+01
  2442. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2443. ----- ------------ --------------- ----- ------------ ---------------
  2444. 32 0.160580 3 C s 47 0.160569 4 C s
  2445. 167 -0.160580 12 C s 182 -0.160592 13 C s
  2446.  
  2447. Vector 40 Occ=1.000000D+00 E=-9.129570D-01
  2448. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.1D+01
  2449. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2450. ----- ------------ --------------- ----- ------------ ---------------
  2451. 107 0.136144 8 C s 242 0.136158 17 C s
  2452. 111 0.123838 8 C s 246 0.123851 17 C s
  2453.  
  2454. Vector 41 Occ=1.000000D+00 E=-9.126364D-01
  2455. MO Center= -5.6D-02, 2.3D-02, 3.5D-03, r^2= 2.7D+01
  2456. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2457. ----- ------------ --------------- ----- ------------ ---------------
  2458. 77 -0.129630 6 C s 92 -0.129621 7 C s
  2459. 212 -0.129510 15 C s 227 -0.129523 16 C s
  2460. 2 0.128441 1 C s 122 0.128532 9 C s
  2461. 137 0.128547 10 C s 1017 0.128435 146 C s
  2462. 81 -0.116985 6 C s 96 -0.116977 7 C s
  2463.  
  2464. Vector 42 Occ=1.000000D+00 E=-9.126145D-01
  2465. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.5D+01
  2466. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2467. ----- ------------ --------------- ----- ------------ ---------------
  2468. 452 0.156268 51 C s 467 0.156270 52 C s
  2469. 542 -0.156272 57 C s 557 -0.156266 58 C s
  2470.  
  2471. Vector 43 Occ=1.000000D+00 E=-9.125834D-01
  2472. MO Center= -5.6D-02, 2.8D-02, 3.5D-03, r^2= 2.7D+01
  2473. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2474. ----- ------------ --------------- ----- ------------ ---------------
  2475. 77 0.126850 6 C s 92 0.126844 7 C s
  2476. 212 -0.126952 15 C s 227 -0.126960 16 C s
  2477. 81 0.114519 6 C s 96 0.114516 7 C s
  2478. 216 -0.114614 15 C s 231 -0.114618 16 C s
  2479.  
  2480. Vector 44 Occ=1.000000D+00 E=-9.125063D-01
  2481. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.5D+01
  2482. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2483. ----- ------------ --------------- ----- ------------ ---------------
  2484. 17 0.148761 2 C s 62 0.148735 5 C s
  2485. 152 -0.148747 11 C s 197 -0.148776 14 C s
  2486.  
  2487. Vector 45 Occ=1.000000D+00 E=-9.118604D-01
  2488. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.1D+01
  2489. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2490. ----- ------------ --------------- ----- ------------ ---------------
  2491. 32 0.138415 3 C s 47 -0.138433 4 C s
  2492. 167 0.138430 12 C s 182 -0.138407 13 C s
  2493. 482 0.137874 53 C s 572 -0.137871 59 C s
  2494. 486 0.128286 53 C s 576 -0.128284 59 C s
  2495. 36 0.125392 3 C s 51 -0.125409 4 C s
  2496.  
  2497. Vector 46 Occ=1.000000D+00 E=-9.114949D-01
  2498. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.9D+01
  2499. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2500. ----- ------------ --------------- ----- ------------ ---------------
  2501. 32 0.107609 3 C s 47 -0.107619 4 C s
  2502. 167 -0.107619 12 C s 182 0.107616 13 C s
  2503. 36 0.097606 3 C s 51 -0.097616 4 C s
  2504. 171 -0.097616 12 C s 186 0.097612 13 C s
  2505.  
  2506. Vector 47 Occ=1.000000D+00 E=-9.112642D-01
  2507. MO Center= -5.6D-02, 2.6D-02, 3.7D-03, r^2= 3.1D+01
  2508. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2509. ----- ------------ --------------- ----- ------------ ---------------
  2510. 107 0.132422 8 C s 242 -0.132421 17 C s
  2511. 111 0.119255 8 C s 246 -0.119254 17 C s
  2512. 452 0.119331 51 C s 467 -0.119326 52 C s
  2513. 542 0.119330 57 C s 557 -0.119336 58 C s
  2514.  
  2515. Vector 48 Occ=1.000000D+00 E=-9.110989D-01
  2516. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 4.0D+01
  2517. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2518. ----- ------------ --------------- ----- ------------ ---------------
  2519. 452 0.102970 51 C s 467 -0.102972 52 C s
  2520. 542 -0.102981 57 C s 557 0.102979 58 C s
  2521. 17 0.100404 2 C s 62 -0.100420 5 C s
  2522. 152 -0.100401 11 C s 197 0.100392 14 C s
  2523. 456 0.093887 51 C s 471 -0.093889 52 C s
  2524.  
  2525. Vector 49 Occ=1.000000D+00 E=-9.108988D-01
  2526. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.4D+01
  2527. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2528. ----- ------------ --------------- ----- ------------ ---------------
  2529. 17 -0.105051 2 C s 62 0.105097 5 C s
  2530. 152 -0.105095 11 C s 197 0.105058 14 C s
  2531. 2 0.098129 1 C s 122 0.098170 9 C s
  2532. 137 -0.098130 10 C s 1017 -0.098174 146 C s
  2533. 21 -0.094773 2 C s 66 0.094813 5 C s
  2534.  
  2535. Vector 50 Occ=1.000000D+00 E=-9.106854D-01
  2536. MO Center= -6.0D-02, -5.3D-02, 3.6D-03, r^2= 3.2D+01
  2537. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2538. ----- ------------ --------------- ----- ------------ ---------------
  2539. 17 0.107884 2 C s 62 -0.107873 5 C s
  2540. 482 0.106181 53 C s 572 -0.106176 59 C s
  2541. 152 0.103479 11 C s 197 -0.103480 14 C s
  2542. 77 -0.098225 6 C s 92 0.098242 7 C s
  2543. 21 0.097446 2 C s 66 -0.097435 5 C s
  2544.  
  2545. Vector 51 Occ=1.000000D+00 E=-9.106847D-01
  2546. MO Center= -5.3D-02, 1.0D-01, 3.3D-03, r^2= 3.3D+01
  2547. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2548. ----- ------------ --------------- ----- ------------ ---------------
  2549. 212 -0.122848 15 C s 227 0.122846 16 C s
  2550. 77 0.118923 6 C s 92 -0.118922 7 C s
  2551. 216 -0.111878 15 C s 231 0.111875 16 C s
  2552.  
  2553. Vector 52 Occ=1.000000D+00 E=-9.093717D-01
  2554. MO Center= -5.6D-02, 2.5D-02, 3.5D-03, r^2= 2.8D+01
  2555. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2556. ----- ------------ --------------- ----- ------------ ---------------
  2557. 77 0.106435 6 C s 92 0.106407 7 C s
  2558. 212 0.106370 15 C s 227 0.106394 16 C s
  2559. 81 0.096730 6 C s 96 0.096705 7 C s
  2560. 216 0.096671 15 C s 231 0.096692 16 C s
  2561. 137 0.095802 10 C s
  2562.  
  2563. Vector 53 Occ=1.000000D+00 E=-9.092537D-01
  2564. MO Center= -5.6D-02, 2.7D-02, 3.5D-03, r^2= 2.6D+01
  2565. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2566. ----- ------------ --------------- ----- ------------ ---------------
  2567. 107 0.141995 8 C s 242 -0.141986 17 C s
  2568. 111 0.129948 8 C s 246 -0.129940 17 C s
  2569.  
  2570. Vector 54 Occ=1.000000D+00 E=-9.092137D-01
  2571. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 4.1D+01
  2572. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2573. ----- ------------ --------------- ----- ------------ ---------------
  2574. 407 0.166585 48 C s 422 -0.166438 49 C s
  2575. 497 -0.166436 54 C s 512 0.166581 55 C s
  2576. 411 0.152024 48 C s 426 -0.151891 49 C s
  2577. 501 -0.151888 54 C s 516 0.152020 55 C s
  2578.  
  2579. Vector 55 Occ=1.000000D+00 E=-9.090924D-01
  2580. MO Center= -5.6D-02, 2.6D-02, 3.7D-03, r^2= 2.3D+01
  2581. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2582. ----- ------------ --------------- ----- ------------ ---------------
  2583. 437 0.177489 50 C s 527 -0.177360 56 C s
  2584. 441 0.163136 50 C s 531 -0.163022 56 C s
  2585.  
  2586. Vector 56 Occ=1.000000D+00 E=-9.090881D-01
  2587. MO Center= -5.6D-02, 2.6D-02, 3.3D-03, r^2= 2.2D+01
  2588. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2589. ----- ------------ --------------- ----- ------------ ---------------
  2590. 482 0.147460 53 C s 572 0.147388 59 C s
  2591. 486 0.135010 53 C s 576 0.134948 59 C s
  2592.  
  2593. Vector 57 Occ=1.000000D+00 E=-9.086342D-01
  2594. MO Center= -5.7D-02, 2.6D-02, 3.9D-03, r^2= 2.0D+01
  2595. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2596. ----- ------------ --------------- ----- ------------ ---------------
  2597. 437 0.194396 50 C s 527 0.194380 56 C s
  2598. 441 0.179195 50 C s 531 0.179182 56 C s
  2599.  
  2600. Vector 58 Occ=1.000000D+00 E=-9.086139D-01
  2601. MO Center= -5.6D-02, 2.6D-02, 3.1D-03, r^2= 3.2D+01
  2602. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2603. ----- ------------ --------------- ----- ------------ ---------------
  2604. 407 0.129764 48 C s 422 0.129631 49 C s
  2605. 497 -0.129670 54 C s 512 -0.129808 55 C s
  2606. 411 0.118460 48 C s 426 0.118340 49 C s
  2607. 501 -0.118377 54 C s 516 -0.118501 55 C s
  2608.  
  2609. Vector 59 Occ=1.000000D+00 E=-9.080948D-01
  2610. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 4.3D+01
  2611. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2612. ----- ------------ --------------- ----- ------------ ---------------
  2613. 407 0.156467 48 C s 422 -0.156606 49 C s
  2614. 497 0.156616 54 C s 512 -0.156467 55 C s
  2615.  
  2616. Vector 60 Occ=1.000000D+00 E=-9.077307D-01
  2617. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.4D+01
  2618. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2619. ----- ------------ --------------- ----- ------------ ---------------
  2620. 407 0.138132 48 C s 422 0.138203 49 C s
  2621. 497 0.138196 54 C s 512 0.138138 55 C s
  2622. 411 0.125771 48 C s 426 0.125837 49 C s
  2623. 501 0.125830 54 C s 516 0.125777 55 C s
  2624.  
  2625. Vector 61 Occ=1.000000D+00 E=-5.485969D-01
  2626. MO Center= -5.7D-02, 2.5D-02, 3.2D-03, r^2= 2.1D+01
  2627. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2628. ----- ------------ --------------- ----- ------------ ---------------
  2629. 439 -0.123333 50 C py 529 0.123272 56 C py
  2630. 108 0.118153 8 C px 243 -0.118213 17 C px
  2631.  
  2632. Vector 62 Occ=1.000000D+00 E=-5.478705D-01
  2633. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 1.9D+01
  2634. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2635. ----- ------------ --------------- ----- ------------ ---------------
  2636. 109 0.152117 8 C py 244 -0.152116 17 C py
  2637.  
  2638. Vector 63 Occ=1.000000D+00 E=-5.474258D-01
  2639. MO Center= -5.6D-02, 2.8D-02, 3.1D-03, r^2= 2.3D+01
  2640. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2641. ----- ------------ --------------- ----- ------------ ---------------
  2642. 484 0.122959 53 C py 574 -0.122886 59 C py
  2643.  
  2644. Vector 64 Occ=1.000000D+00 E=-5.472426D-01
  2645. MO Center= -5.6D-02, 2.5D-02, 3.5D-03, r^2= 1.7D+01
  2646. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2647. ----- ------------ --------------- ----- ------------ ---------------
  2648. 108 0.149607 8 C px 243 0.149979 17 C px
  2649.  
  2650. Vector 65 Occ=1.000000D+00 E=-5.467022D-01
  2651. MO Center= -5.7D-02, 2.6D-02, 4.6D-03, r^2= 2.0D+01
  2652. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2653. ----- ------------ --------------- ----- ------------ ---------------
  2654. 109 0.144913 8 C py 244 0.144914 17 C py
  2655. 484 -0.130494 53 C py 574 -0.130657 59 C py
  2656.  
  2657. Vector 66 Occ=1.000000D+00 E=-5.451340D-01
  2658. MO Center= -5.7D-02, 2.6D-02, 3.4D-03, r^2= 2.0D+01
  2659. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2660. ----- ------------ --------------- ----- ------------ ---------------
  2661. 440 0.144052 50 C pz 530 -0.144016 56 C pz
  2662.  
  2663. Vector 67 Occ=1.000000D+00 E=-5.444244D-01
  2664. MO Center= -5.6D-02, 2.4D-02, 3.2D-03, r^2= 3.1D+01
  2665. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2666. ----- ------------ --------------- ----- ------------ ---------------
  2667. 484 0.098723 53 C py 574 0.098702 59 C py
  2668.  
  2669. Vector 68 Occ=1.000000D+00 E=-5.436798D-01
  2670. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 2.9D+01
  2671. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2672. ----- ------------ --------------- ----- ------------ ---------------
  2673. 110 0.115309 8 C pz 245 0.115305 17 C pz
  2674.  
  2675. Vector 69 Occ=1.000000D+00 E=-5.435607D-01
  2676. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.0D+01
  2677. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2678. ----- ------------ --------------- ----- ------------ ---------------
  2679. 110 0.087983 8 C pz 245 0.087988 17 C pz
  2680. 424 -0.087006 49 C py 499 -0.087015 54 C py
  2681. 440 -0.085329 50 C pz 530 -0.085345 56 C pz
  2682. 409 0.083964 48 C py 514 0.083963 55 C py
  2683. 93 -0.080906 7 C px 213 -0.080879 15 C px
  2684.  
  2685. Vector 70 Occ=1.000000D+00 E=-5.417118D-01
  2686. MO Center= -5.5D-02, 2.6D-02, 4.2D-03, r^2= 3.5D+01
  2687. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2688. ----- ------------ --------------- ----- ------------ ---------------
  2689. 5 0.111532 1 C pz 125 0.111501 9 C pz
  2690. 140 -0.111614 10 C pz 1020 -0.111459 146 C pz
  2691.  
  2692. Vector 71 Occ=1.000000D+00 E=-5.414327D-01
  2693. MO Center= -5.7D-02, 2.7D-02, 2.9D-03, r^2= 2.7D+01
  2694. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2695. ----- ------------ --------------- ----- ------------ ---------------
  2696. 80 0.092329 6 C pz 95 0.092524 7 C pz
  2697. 215 0.092593 15 C pz 230 0.092462 16 C pz
  2698. 440 -0.092097 50 C pz 530 -0.092242 56 C pz
  2699.  
  2700. Vector 72 Occ=1.000000D+00 E=-5.413493D-01
  2701. MO Center= -5.0D-02, 2.6D-02, 1.1D-02, r^2= 3.7D+01
  2702. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2703. ----- ------------ --------------- ----- ------------ ---------------
  2704. 468 0.101395 52 C px 453 -0.100660 51 C px
  2705. 543 0.100871 57 C px 558 -0.100090 58 C px
  2706. 423 -0.095171 49 C px 498 -0.094832 54 C px
  2707. 408 0.093265 48 C px 513 0.092871 55 C px
  2708.  
  2709. Vector 73 Occ=1.000000D+00 E=-5.412759D-01
  2710. MO Center= -6.2D-02, 2.6D-02, -4.5D-03, r^2= 3.5D+01
  2711. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2712. ----- ------------ --------------- ----- ------------ ---------------
  2713. 543 0.092071 57 C px 558 -0.092235 58 C px
  2714. 453 0.091565 51 C px 468 -0.091417 52 C px
  2715.  
  2716. Vector 74 Occ=1.000000D+00 E=-5.408048D-01
  2717. MO Center= -5.6D-02, 2.7D-02, 3.0D-03, r^2= 3.4D+01
  2718. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2719. ----- ------------ --------------- ----- ------------ ---------------
  2720. 455 0.099517 51 C pz 470 -0.099234 52 C pz
  2721. 545 -0.099166 57 C pz 560 0.099548 58 C pz
  2722.  
  2723. Vector 75 Occ=1.000000D+00 E=-5.400706D-01
  2724. MO Center= -5.7D-02, 2.7D-02, 3.2D-03, r^2= 3.9D+01
  2725. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2726. ----- ------------ --------------- ----- ------------ ---------------
  2727. 453 -0.087694 51 C px 558 0.087741 58 C px
  2728. 468 -0.082251 52 C px 543 0.082234 57 C px
  2729. 35 0.080341 3 C pz 50 -0.080563 4 C pz
  2730. 170 0.080555 12 C pz 185 -0.080328 13 C pz
  2731.  
  2732. Vector 76 Occ=1.000000D+00 E=-5.400202D-01
  2733. MO Center= -5.7D-02, 2.6D-02, 3.7D-03, r^2= 3.5D+01
  2734. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2735. ----- ------------ --------------- ----- ------------ ---------------
  2736. 124 0.082655 9 C py 423 -0.082900 49 C px
  2737. 498 0.082797 54 C px 1019 -0.082652 146 C py
  2738. 408 0.079717 48 C px 513 -0.079686 55 C px
  2739. 455 -0.078712 51 C pz 470 0.078578 52 C pz
  2740. 545 -0.078693 57 C pz 560 0.078783 58 C pz
  2741.  
  2742. Vector 77 Occ=1.000000D+00 E=-5.396571D-01
  2743. MO Center= -5.7D-02, 2.4D-02, 3.4D-03, r^2= 3.2D+01
  2744. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2745. ----- ------------ --------------- ----- ------------ ---------------
  2746. 408 0.081166 48 C px 438 0.081080 50 C px
  2747. 513 -0.081132 55 C px 528 -0.081093 56 C px
  2748. 483 -0.077574 53 C px 573 0.077603 59 C px
  2749. 485 0.076626 53 C pz 575 -0.076599 59 C pz
  2750. 423 0.075428 49 C px 498 -0.075502 54 C px
  2751.  
  2752. Vector 78 Occ=1.000000D+00 E=-5.394282D-01
  2753. MO Center= -5.5D-02, 2.8D-02, 4.4D-03, r^2= 4.0D+01
  2754. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2755. ----- ------------ --------------- ----- ------------ ---------------
  2756. 469 0.096921 52 C py 544 0.096760 57 C py
  2757. 454 0.092398 51 C py 559 0.092441 58 C py
  2758.  
  2759. Vector 79 Occ=1.000000D+00 E=-5.391753D-01
  2760. MO Center= -5.5D-02, 2.6D-02, 4.2D-03, r^2= 3.7D+01
  2761. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2762. ----- ------------ --------------- ----- ------------ ---------------
  2763. 423 0.096803 49 C px 453 -0.096892 51 C px
  2764. 498 0.096820 54 C px 558 -0.096871 58 C px
  2765. 468 -0.096200 52 C px 543 -0.096168 57 C px
  2766. 408 0.093420 48 C px 513 0.093419 55 C px
  2767. 124 0.090271 9 C py 1019 0.090254 146 C py
  2768.  
  2769. Vector 80 Occ=1.000000D+00 E=-5.389447D-01
  2770. MO Center= -5.7D-02, 2.5D-02, 3.4D-03, r^2= 3.5D+01
  2771. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2772. ----- ------------ --------------- ----- ------------ ---------------
  2773. 78 0.096504 6 C px 228 -0.096530 16 C px
  2774. 93 -0.093734 7 C px 213 0.093803 15 C px
  2775. 80 -0.087557 6 C pz 95 0.087408 7 C pz
  2776. 215 -0.087352 15 C pz 230 0.087452 16 C pz
  2777.  
  2778. Vector 81 Occ=1.000000D+00 E=-5.384066D-01
  2779. MO Center= -5.8D-02, 2.6D-02, 3.0D-03, r^2= 3.5D+01
  2780. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2781. ----- ------------ --------------- ----- ------------ ---------------
  2782. 469 0.111142 52 C py 544 -0.111229 57 C py
  2783. 454 0.106627 51 C py 559 -0.106744 58 C py
  2784.  
  2785. Vector 82 Occ=1.000000D+00 E=-5.381332D-01
  2786. MO Center= -5.6D-02, 3.1D-02, 3.2D-03, r^2= 3.1D+01
  2787. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2788. ----- ------------ --------------- ----- ------------ ---------------
  2789. 440 0.122582 50 C pz 530 0.122625 56 C pz
  2790.  
  2791. Vector 83 Occ=1.000000D+00 E=-5.381301D-01
  2792. MO Center= -5.7D-02, 2.0D-02, 3.3D-03, r^2= 3.5D+01
  2793. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2794. ----- ------------ --------------- ----- ------------ ---------------
  2795. 34 0.108168 3 C py 49 -0.108349 4 C py
  2796. 169 0.108002 12 C py 184 -0.107822 13 C py
  2797. 499 0.097673 54 C py
  2798.  
  2799. Vector 84 Occ=1.000000D+00 E=-5.368454D-01
  2800. MO Center= -4.5D-02, 2.6D-01, 2.9D-03, r^2= 3.4D+01
  2801. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2802. ----- ------------ --------------- ----- ------------ ---------------
  2803. 3 0.096986 1 C px 1018 -0.094438 146 C px
  2804. 138 -0.088684 10 C px
  2805.  
  2806. Vector 85 Occ=1.000000D+00 E=-5.368415D-01
  2807. MO Center= -6.7D-02, -2.1D-01, 4.1D-03, r^2= 3.5D+01
  2808. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2809. ----- ------------ --------------- ----- ------------ ---------------
  2810. 48 -0.110316 4 C px 33 0.107089 3 C px
  2811. 168 -0.104857 12 C px 183 0.101650 13 C px
  2812.  
  2813. Vector 86 Occ=1.000000D+00 E=-5.360898D-01
  2814. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.1D+01
  2815. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2816. ----- ------------ --------------- ----- ------------ ---------------
  2817. 49 -0.131760 4 C py 169 -0.131772 12 C py
  2818. 34 0.128818 3 C py 184 0.128837 13 C py
  2819. 485 0.122411 53 C pz 575 0.122425 59 C pz
  2820.  
  2821. Vector 87 Occ=1.000000D+00 E=-5.348703D-01
  2822. MO Center= -5.6D-02, 2.6D-02, 3.1D-03, r^2= 3.6D+01
  2823. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2824. ----- ------------ --------------- ----- ------------ ---------------
  2825. 64 -0.108968 5 C py 154 -0.108948 11 C py
  2826. 19 0.107449 2 C py 199 0.107474 14 C py
  2827.  
  2828. Vector 88 Occ=1.000000D+00 E=-5.339178D-01
  2829. MO Center= -5.7D-02, 2.5D-02, 3.4D-03, r^2= 3.4D+01
  2830. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2831. ----- ------------ --------------- ----- ------------ ---------------
  2832. 49 0.131387 4 C py 169 -0.131348 12 C py
  2833. 34 0.128894 3 C py 184 -0.128837 13 C py
  2834.  
  2835. Vector 89 Occ=1.000000D+00 E=-5.337840D-01
  2836. MO Center= -5.6D-02, 2.7D-02, 2.9D-03, r^2= 3.9D+01
  2837. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2838. ----- ------------ --------------- ----- ------------ ---------------
  2839. 49 0.125892 4 C py 169 0.125905 12 C py
  2840. 34 0.123103 3 C py 184 0.123178 13 C py
  2841.  
  2842. Vector 90 Occ=1.000000D+00 E=-5.327581D-01
  2843. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.7D+01
  2844. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2845. ----- ------------ --------------- ----- ------------ ---------------
  2846. 48 0.121828 4 C px 168 -0.121826 12 C px
  2847. 33 0.118455 3 C px 183 -0.118459 13 C px
  2848.  
  2849. Vector 91 Occ=1.000000D+00 E=-5.318858D-01
  2850. MO Center= -5.6D-02, 2.6D-02, 3.7D-03, r^2= 3.7D+01
  2851. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2852. ----- ------------ --------------- ----- ------------ ---------------
  2853. 20 0.129768 2 C pz 65 0.129755 5 C pz
  2854. 155 0.129769 11 C pz 200 0.129775 14 C pz
  2855.  
  2856. Vector 92 Occ=1.000000D+00 E=-5.315404D-01
  2857. MO Center= -5.6D-02, 2.6D-02, 3.8D-03, r^2= 3.7D+01
  2858. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2859. ----- ------------ --------------- ----- ------------ ---------------
  2860. 20 0.128074 2 C pz 65 0.128065 5 C pz
  2861. 155 -0.128024 11 C pz 200 -0.128076 14 C pz
  2862.  
  2863. Vector 93 Occ=1.000000D+00 E=-5.312267D-01
  2864. MO Center= -5.8D-02, 2.6D-02, 3.0D-03, r^2= 3.8D+01
  2865. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2866. ----- ------------ --------------- ----- ------------ ---------------
  2867. 33 0.123006 3 C px 183 0.123015 13 C px
  2868. 48 0.122032 4 C px 168 0.121997 12 C px
  2869. 438 0.113013 50 C px 528 0.112993 56 C px
  2870.  
  2871. Vector 94 Occ=1.000000D+00 E=-5.306022D-01
  2872. MO Center= -5.5D-02, 2.6D-02, 4.2D-03, r^2= 3.4D+01
  2873. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2874. ----- ------------ --------------- ----- ------------ ---------------
  2875. 64 0.099437 5 C py 154 -0.099347 11 C py
  2876. 19 0.092963 2 C py 199 -0.093059 14 C py
  2877.  
  2878. Vector 95 Occ=1.000000D+00 E=-5.302305D-01
  2879. MO Center= -5.9D-02, 2.6D-02, 4.5D-03, r^2= 3.7D+01
  2880. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2881. ----- ------------ --------------- ----- ------------ ---------------
  2882. 35 0.124248 3 C pz 50 0.124074 4 C pz
  2883. 170 -0.124032 12 C pz 185 -0.124295 13 C pz
  2884.  
  2885. Vector 96 Occ=1.000000D+00 E=-5.300500D-01
  2886. MO Center= -5.4D-02, 2.6D-02, 1.6D-03, r^2= 3.6D+01
  2887. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2888. ----- ------------ --------------- ----- ------------ ---------------
  2889. 48 0.112349 4 C px 168 0.112243 12 C px
  2890. 33 -0.109126 3 C px 183 -0.109268 13 C px
  2891. 20 0.106118 2 C pz 65 -0.106043 5 C pz
  2892. 155 -0.105926 11 C pz 200 0.106295 14 C pz
  2893.  
  2894. Vector 97 Occ=1.000000D+00 E=-5.299327D-01
  2895. MO Center= -5.6D-02, 2.5D-02, 3.2D-03, r^2= 4.0D+01
  2896. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2897. ----- ------------ --------------- ----- ------------ ---------------
  2898. 48 -0.137707 4 C px 168 0.137622 12 C px
  2899. 33 0.136622 3 C px 183 -0.136576 13 C px
  2900.  
  2901. Vector 98 Occ=1.000000D+00 E=-5.297466D-01
  2902. MO Center= -5.7D-02, 2.6D-02, 3.8D-03, r^2= 4.2D+01
  2903. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2904. ----- ------------ --------------- ----- ------------ ---------------
  2905. 33 -0.116616 3 C px 48 -0.117026 4 C px
  2906. 168 0.117052 12 C px 183 0.116578 13 C px
  2907. 18 0.111260 2 C px 198 -0.111234 14 C px
  2908.  
  2909. Vector 99 Occ=1.000000D+00 E=-5.282442D-01
  2910. MO Center= -5.6D-02, 2.6D-02, 4.2D-03, r^2= 3.6D+01
  2911. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2912. ----- ------------ --------------- ----- ------------ ---------------
  2913. 35 0.099243 3 C pz 50 -0.098896 4 C pz
  2914. 170 -0.098934 12 C pz 185 0.099159 13 C pz
  2915.  
  2916. Vector 100 Occ=1.000000D+00 E=-5.277133D-01
  2917. MO Center= -5.6D-02, 2.6D-02, 3.3D-03, r^2= 3.5D+01
  2918. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2919. ----- ------------ --------------- ----- ------------ ---------------
  2920. 455 -0.102141 51 C pz 470 -0.102350 52 C pz
  2921. 545 -0.102339 57 C pz 560 -0.102140 58 C pz
  2922. 20 0.098500 2 C pz 65 0.098652 5 C pz
  2923. 155 0.098645 11 C pz 200 0.098490 14 C pz
  2924.  
  2925. Vector 101 Occ=1.000000D+00 E=-5.274648D-01
  2926. MO Center= -5.6D-02, 2.6D-02, 4.3D-03, r^2= 3.5D+01
  2927. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2928. ----- ------------ --------------- ----- ------------ ---------------
  2929. 123 -0.104790 9 C px 1018 -0.104773 146 C px
  2930. 3 0.100206 1 C px 138 0.100148 10 C px
  2931. 18 0.098164 2 C px 198 0.098214 14 C px
  2932.  
  2933. Vector 102 Occ=1.000000D+00 E=-5.265876D-01
  2934. MO Center= -5.5D-02, 2.5D-02, 3.6D-03, r^2= 3.5D+01
  2935. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2936. ----- ------------ --------------- ----- ------------ ---------------
  2937. 34 0.125229 3 C py 49 0.125723 4 C py
  2938. 169 -0.125713 12 C py 184 -0.125170 13 C py
  2939.  
  2940. Vector 103 Occ=1.000000D+00 E=-5.264478D-01
  2941. MO Center= -5.6D-02, 2.7D-02, 5.7D-03, r^2= 3.2D+01
  2942. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2943. ----- ------------ --------------- ----- ------------ ---------------
  2944. 483 -0.096538 53 C px 573 -0.096541 59 C px
  2945. 108 0.094808 8 C px 243 0.094758 17 C px
  2946. 423 -0.091543 49 C px 498 -0.091430 54 C px
  2947. 408 -0.090683 48 C px 513 -0.090683 55 C px
  2948.  
  2949. Vector 104 Occ=1.000000D+00 E=-5.263343D-01
  2950. MO Center= -5.6D-02, 2.4D-02, 2.8D-03, r^2= 3.8D+01
  2951. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2952. ----- ------------ --------------- ----- ------------ ---------------
  2953. 34 0.081608 3 C py 49 -0.081853 4 C py
  2954. 169 0.081876 12 C py 184 -0.081678 13 C py
  2955. 410 -0.079335 48 C pz 425 0.078959 49 C pz
  2956. 500 -0.079004 54 C pz 515 0.079281 55 C pz
  2957. 424 0.077093 49 C py 499 -0.077075 54 C py
  2958.  
  2959. Vector 105 Occ=1.000000D+00 E=-5.259460D-01
  2960. MO Center= -5.5D-02, 2.7D-02, 4.7D-03, r^2= 3.5D+01
  2961. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2962. ----- ------------ --------------- ----- ------------ ---------------
  2963. 49 0.099404 4 C py 169 0.099501 12 C py
  2964. 34 0.097644 3 C py 184 0.097634 13 C py
  2965. 79 -0.096269 6 C py 229 -0.096375 16 C py
  2966. 94 -0.092904 7 C py 214 -0.092860 15 C py
  2967.  
  2968. Vector 106 Occ=1.000000D+00 E=-5.259186D-01
  2969. MO Center= -6.0D-02, 2.6D-02, 2.2D-03, r^2= 3.5D+01
  2970. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2971. ----- ------------ --------------- ----- ------------ ---------------
  2972. 63 0.110420 5 C px 153 0.110589 11 C px
  2973. 18 0.109741 2 C px 198 0.109625 14 C px
  2974.  
  2975. Vector 107 Occ=1.000000D+00 E=-5.257847D-01
  2976. MO Center= -5.4D-02, 2.5D-02, 4.3D-03, r^2= 3.7D+01
  2977. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2978. ----- ------------ --------------- ----- ------------ ---------------
  2979. 35 -0.114856 3 C pz 50 0.114848 4 C pz
  2980. 170 -0.114856 12 C pz 185 0.114944 13 C pz
  2981. 18 0.106962 2 C px 198 -0.107068 14 C px
  2982. 63 -0.105978 5 C px 153 0.105885 11 C px
  2983.  
  2984. Vector 108 Occ=1.000000D+00 E=-5.254077D-01
  2985. MO Center= -5.7D-02, 3.0D-02, 1.8D-03, r^2= 3.5D+01
  2986. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2987. ----- ------------ --------------- ----- ------------ ---------------
  2988. 80 0.099077 6 C pz 95 0.098769 7 C pz
  2989. 215 0.098867 15 C pz 230 0.099162 16 C pz
  2990. 410 -0.096620 48 C pz 425 -0.096318 49 C pz
  2991. 500 -0.096418 54 C pz 515 -0.096710 55 C pz
  2992.  
  2993. Vector 109 Occ=1.000000D+00 E=-5.253825D-01
  2994. MO Center= -5.7D-02, 2.0D-02, 4.8D-03, r^2= 3.9D+01
  2995. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2996. ----- ------------ --------------- ----- ------------ ---------------
  2997. 454 0.117465 51 C py 559 -0.117397 58 C py
  2998. 469 0.114086 52 C py 544 -0.114273 57 C py
  2999.  
  3000. Vector 110 Occ=1.000000D+00 E=-5.251343D-01
  3001. MO Center= -5.6D-02, 2.8D-02, 2.7D-03, r^2= 3.7D+01
  3002. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3003. ----- ------------ --------------- ----- ------------ ---------------
  3004. 34 0.116575 3 C py 49 -0.116335 4 C py
  3005. 169 0.116315 12 C py 184 -0.116668 13 C py
  3006.  
  3007. Vector 111 Occ=1.000000D+00 E=-5.249146D-01
  3008. MO Center= -5.6D-02, 2.8D-02, 3.5D-03, r^2= 4.3D+01
  3009. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3010. ----- ------------ --------------- ----- ------------ ---------------
  3011. 454 0.118030 51 C py 559 0.118068 58 C py
  3012. 469 0.115337 52 C py 544 0.115269 57 C py
  3013.  
  3014. Vector 112 Occ=1.000000D+00 E=-5.248321D-01
  3015. MO Center= -5.7D-02, 2.4D-02, 2.9D-03, r^2= 4.0D+01
  3016. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3017. ----- ------------ --------------- ----- ------------ ---------------
  3018. 454 0.116132 51 C py 559 -0.116170 58 C py
  3019. 469 -0.110246 52 C py 544 0.110365 57 C py
  3020.  
  3021. Vector 113 Occ=1.000000D+00 E=-5.242249D-01
  3022. MO Center= -4.1D-02, 1.7D-02, -2.9D-02, r^2= 3.2D+01
  3023. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3024. ----- ------------ --------------- ----- ------------ ---------------
  3025. 1019 0.125880 146 C py 124 0.122489 9 C py
  3026. 139 0.123049 10 C py 4 0.119685 1 C py
  3027.  
  3028. Vector 114 Occ=1.000000D+00 E=-5.242189D-01
  3029. MO Center= -5.5D-02, 3.5D-02, 3.6D-03, r^2= 3.3D+01
  3030. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3031. ----- ------------ --------------- ----- ------------ ---------------
  3032. 3 0.115978 1 C px 138 -0.115766 10 C px
  3033. 123 0.113082 9 C px 1018 -0.113305 146 C px
  3034.  
  3035. Vector 115 Occ=1.000000D+00 E=-5.242086D-01
  3036. MO Center= -7.3D-02, 2.7D-02, 3.5D-02, r^2= 3.7D+01
  3037. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3038. ----- ------------ --------------- ----- ------------ ---------------
  3039. 19 0.136283 2 C py 199 -0.136955 14 C py
  3040. 64 -0.135975 5 C py 154 0.135478 11 C py
  3041.  
  3042. Vector 116 Occ=1.000000D+00 E=-5.236902D-01
  3043. MO Center= -5.6D-02, 2.7D-02, 3.5D-03, r^2= 3.2D+01
  3044. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3045. ----- ------------ --------------- ----- ------------ ---------------
  3046. 20 0.119907 2 C pz 65 -0.119803 5 C pz
  3047. 155 0.119842 11 C pz 200 -0.119921 14 C pz
  3048. 440 -0.114221 50 C pz 530 0.114242 56 C pz
  3049.  
  3050. Vector 117 Occ=1.000000D+00 E=-5.235511D-01
  3051. MO Center= -5.8D-02, 2.5D-02, 4.2D-03, r^2= 3.2D+01
  3052. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3053. ----- ------------ --------------- ----- ------------ ---------------
  3054. 454 0.101642 51 C py 559 0.101601 58 C py
  3055. 483 0.098492 53 C px 573 0.098561 59 C px
  3056. 469 -0.097301 52 C py 544 -0.097298 57 C py
  3057.  
  3058. Vector 118 Occ=1.000000D+00 E=-5.233849D-01
  3059. MO Center= -5.8D-02, 2.4D-02, 2.5D-03, r^2= 3.4D+01
  3060. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3061. ----- ------------ --------------- ----- ------------ ---------------
  3062. 94 0.104813 7 C py 214 0.104887 15 C py
  3063. 79 0.102169 6 C py 229 0.102055 16 C py
  3064. 35 0.098671 3 C pz 50 -0.098781 4 C pz
  3065. 170 -0.098776 12 C pz 185 0.098683 13 C pz
  3066.  
  3067. Vector 119 Occ=1.000000D+00 E=-5.229483D-01
  3068. MO Center= -5.6D-02, 2.5D-02, 3.7D-03, r^2= 2.9D+01
  3069. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3070. ----- ------------ --------------- ----- ------------ ---------------
  3071. 19 0.117149 2 C py 64 -0.117388 5 C py
  3072. 154 -0.117373 11 C py 199 0.117117 14 C py
  3073.  
  3074. Vector 120 Occ=1.000000D+00 E=-5.226329D-01
  3075. MO Center= -5.6D-02, 2.1D-02, 2.9D-03, r^2= 3.8D+01
  3076. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3077. ----- ------------ --------------- ----- ------------ ---------------
  3078. 423 -0.091770 49 C px 498 -0.091853 54 C px
  3079. 455 -0.089017 51 C pz 470 0.089157 52 C pz
  3080. 545 0.089225 57 C pz 560 -0.088921 58 C pz
  3081. 408 0.087437 48 C px 513 0.087404 55 C px
  3082.  
  3083. Vector 121 Occ=1.000000D+00 E=-5.226190D-01
  3084. MO Center= -5.3D-02, 2.5D-02, 9.8D-04, r^2= 3.2D+01
  3085. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3086. ----- ------------ --------------- ----- ------------ ---------------
  3087. 49 -0.092508 4 C py 169 -0.092359 12 C py
  3088. 485 -0.092446 53 C pz 575 -0.092203 59 C pz
  3089. 34 0.084975 3 C py 184 0.085117 13 C py
  3090.  
  3091. Vector 122 Occ=1.000000D+00 E=-5.224028D-01
  3092. MO Center= -5.9D-02, 3.1D-02, 5.0D-03, r^2= 3.3D+01
  3093. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3094. ----- ------------ --------------- ----- ------------ ---------------
  3095. 5 0.095121 1 C pz 125 0.094755 9 C pz
  3096. 140 -0.094796 10 C pz 1020 -0.094679 146 C pz
  3097. 575 -0.088503 59 C pz 469 -0.087913 52 C py
  3098. 485 0.088286 53 C pz 544 0.088098 57 C py
  3099.  
  3100. Vector 123 Occ=1.000000D+00 E=-5.220489D-01
  3101. MO Center= -5.5D-02, 2.6D-02, 3.6D-03, r^2= 3.0D+01
  3102. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3103. ----- ------------ --------------- ----- ------------ ---------------
  3104. 78 0.102147 6 C px 228 -0.102146 16 C px
  3105. 93 0.096726 7 C px 213 -0.096699 15 C px
  3106. 4 0.093150 1 C py 18 0.093288 2 C px
  3107. 198 -0.093292 14 C px 63 0.092716 5 C px
  3108. 139 -0.093179 10 C py 153 -0.092655 11 C px
  3109.  
  3110. Vector 124 Occ=1.000000D+00 E=-5.215753D-01
  3111. MO Center= -5.6D-02, 2.5D-02, 2.4D-03, r^2= 3.1D+01
  3112. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3113. ----- ------------ --------------- ----- ------------ ---------------
  3114. 483 0.103413 53 C px 573 -0.103370 59 C px
  3115.  
  3116. Vector 125 Occ=1.000000D+00 E=-5.214708D-01
  3117. MO Center= -5.7D-02, 2.6D-02, 3.5D-03, r^2= 3.0D+01
  3118. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3119. ----- ------------ --------------- ----- ------------ ---------------
  3120. 484 0.133893 53 C py 574 0.133806 59 C py
  3121.  
  3122. Vector 126 Occ=1.000000D+00 E=-5.214314D-01
  3123. MO Center= -5.7D-02, 2.6D-02, 4.5D-03, r^2= 3.2D+01
  3124. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3125. ----- ------------ --------------- ----- ------------ ---------------
  3126. 409 0.129888 48 C py 424 -0.130313 49 C py
  3127. 499 -0.130262 54 C py 514 0.129799 55 C py
  3128.  
  3129. Vector 127 Occ=1.000000D+00 E=-5.208277D-01
  3130. MO Center= -5.8D-02, 2.6D-02, 4.0D-03, r^2= 3.2D+01
  3131. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3132. ----- ------------ --------------- ----- ------------ ---------------
  3133. 484 0.108034 53 C py 574 -0.108081 59 C py
  3134.  
  3135. Vector 128 Occ=1.000000D+00 E=-5.204461D-01
  3136. MO Center= -5.5D-02, 5.5D-02, 3.8D-03, r^2= 3.2D+01
  3137. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3138. ----- ------------ --------------- ----- ------------ ---------------
  3139. 440 0.141703 50 C pz 530 -0.141707 56 C pz
  3140.  
  3141. Vector 129 Occ=1.000000D+00 E=-5.204326D-01
  3142. MO Center= -5.5D-02, -3.8D-03, 4.0D-03, r^2= 3.4D+01
  3143. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3144. ----- ------------ --------------- ----- ------------ ---------------
  3145. 80 -0.095086 6 C pz 95 0.095124 7 C pz
  3146. 215 0.093029 15 C pz 230 -0.093152 16 C pz
  3147. 138 0.088697 10 C px 3 0.088048 1 C px
  3148. 123 -0.088344 9 C px 1018 -0.088002 146 C px
  3149. 109 0.085972 8 C py
  3150.  
  3151. Vector 130 Occ=1.000000D+00 E=-5.197194D-01
  3152. MO Center= -5.7D-02, 9.5D-03, 3.7D-03, r^2= 3.5D+01
  3153. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3154. ----- ------------ --------------- ----- ------------ ---------------
  3155. 35 0.108363 3 C pz 50 0.108423 4 C pz
  3156. 170 0.107733 12 C pz 185 0.107655 13 C pz
  3157.  
  3158. Vector 131 Occ=1.000000D+00 E=-5.196517D-01
  3159. MO Center= -5.6D-02, 4.4D-02, 4.3D-03, r^2= 3.5D+01
  3160. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3161. ----- ------------ --------------- ----- ------------ ---------------
  3162. 409 0.101842 48 C py 514 -0.102250 55 C py
  3163. 110 0.100504 8 C pz 245 -0.099878 17 C pz
  3164. 424 0.098435 49 C py 499 -0.098042 54 C py
  3165.  
  3166. Vector 132 Occ=1.000000D+00 E=-5.191699D-01
  3167. MO Center= -5.7D-02, 2.5D-02, 4.1D-03, r^2= 3.4D+01
  3168. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3169. ----- ------------ --------------- ----- ------------ ---------------
  3170. 410 0.118045 48 C pz 425 0.118490 49 C pz
  3171. 500 -0.118445 54 C pz 515 -0.117984 55 C pz
  3172.  
  3173. Vector 133 Occ=1.000000D+00 E=-5.191392D-01
  3174. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.0D+01
  3175. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3176. ----- ------------ --------------- ----- ------------ ---------------
  3177. 108 0.138298 8 C px 243 -0.138302 17 C px
  3178.  
  3179. Vector 134 Occ=1.000000D+00 E=-5.187757D-01
  3180. MO Center= -5.5D-02, 2.9D-02, 7.6D-03, r^2= 2.9D+01
  3181. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3182. ----- ------------ --------------- ----- ------------ ---------------
  3183. 1020 -0.122485 146 C pz 140 0.121744 10 C pz
  3184. 5 0.121088 1 C pz 125 -0.121586 9 C pz
  3185.  
  3186. Vector 135 Occ=1.000000D+00 E=-5.187585D-01
  3187. MO Center= -5.9D-02, 2.5D-02, -5.6D-04, r^2= 3.4D+01
  3188. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3189. ----- ------------ --------------- ----- ------------ ---------------
  3190. 439 0.112198 50 C py 529 -0.110549 56 C py
  3191.  
  3192. Vector 136 Occ=1.000000D+00 E=-5.187423D-01
  3193. MO Center= -5.8D-02, 2.5D-02, 4.5D-03, r^2= 2.9D+01
  3194. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3195. ----- ------------ --------------- ----- ------------ ---------------
  3196. 108 0.123881 8 C px 243 0.124266 17 C px
  3197.  
  3198. Vector 137 Occ=1.000000D+00 E=-5.185520D-01
  3199. MO Center= -5.4D-02, 2.3D-02, 2.7D-03, r^2= 2.9D+01
  3200. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3201. ----- ------------ --------------- ----- ------------ ---------------
  3202. 438 0.096050 50 C px 528 -0.096054 56 C px
  3203. 483 -0.091553 53 C px 573 0.091468 59 C px
  3204.  
  3205. Vector 138 Occ=1.000000D+00 E=-5.183964D-01
  3206. MO Center= -5.6D-02, 2.6D-02, 2.4D-03, r^2= 3.6D+01
  3207. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3208. ----- ------------ --------------- ----- ------------ ---------------
  3209. 424 0.106274 49 C py 499 0.106488 54 C py
  3210. 409 0.104796 48 C py 514 0.104744 55 C py
  3211. 425 -0.102574 49 C pz 500 -0.102504 54 C pz
  3212. 410 0.101906 48 C pz 515 0.102057 55 C pz
  3213. 706 0.096491 84 H s 726 0.096573 88 H s
  3214.  
  3215. Vector 139 Occ=1.000000D+00 E=-5.179082D-01
  3216. MO Center= -5.6D-02, 2.6D-02, 4.1D-03, r^2= 2.6D+01
  3217. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3218. ----- ------------ --------------- ----- ------------ ---------------
  3219. 108 0.122406 8 C px 243 -0.122217 17 C px
  3220. 123 -0.110692 9 C px 1018 0.110647 146 C px
  3221.  
  3222. Vector 140 Occ=1.000000D+00 E=-5.176459D-01
  3223. MO Center= -5.7D-02, 2.6D-02, 1.1D-03, r^2= 3.2D+01
  3224. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3225. ----- ------------ --------------- ----- ------------ ---------------
  3226. 110 0.112541 8 C pz 245 0.112530 17 C pz
  3227.  
  3228. Vector 141 Occ=1.000000D+00 E=-5.175542D-01
  3229. MO Center= -5.6D-02, 2.9D-02, 3.6D-03, r^2= 4.0D+01
  3230. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3231. ----- ------------ --------------- ----- ------------ ---------------
  3232. 408 0.121502 48 C px 423 -0.121901 49 C px
  3233. 498 -0.121826 54 C px 513 0.121559 55 C px
  3234.  
  3235. Vector 142 Occ=1.000000D+00 E=-5.174581D-01
  3236. MO Center= -5.6D-02, 2.4D-02, 5.8D-03, r^2= 2.7D+01
  3237. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3238. ----- ------------ --------------- ----- ------------ ---------------
  3239. 438 0.159203 50 C px 528 -0.159289 56 C px
  3240.  
  3241. Vector 143 Occ=1.000000D+00 E=-5.170926D-01
  3242. MO Center= -5.6D-02, 2.7D-02, 3.1D-03, r^2= 3.3D+01
  3243. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3244. ----- ------------ --------------- ----- ------------ ---------------
  3245. 408 0.113317 48 C px 513 0.113328 55 C px
  3246. 423 0.111120 49 C px 498 0.111138 54 C px
  3247.  
  3248. Vector 144 Occ=1.000000D+00 E=-5.162159D-01
  3249. MO Center= -5.9D-02, 2.5D-02, 8.1D-04, r^2= 2.3D+01
  3250. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3251. ----- ------------ --------------- ----- ------------ ---------------
  3252. 109 0.148798 8 C py 244 -0.148886 17 C py
  3253.  
  3254. Vector 145 Occ=1.000000D+00 E=-5.161687D-01
  3255. MO Center= -5.6D-02, 2.6D-02, 2.7D-03, r^2= 2.5D+01
  3256. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3257. ----- ------------ --------------- ----- ------------ ---------------
  3258. 484 0.158683 53 C py 574 -0.158590 59 C py
  3259.  
  3260. Vector 146 Occ=1.000000D+00 E=-5.157227D-01
  3261. MO Center= -5.2D-02, 2.5D-02, 4.9D-03, r^2= 2.0D+01
  3262. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3263. ----- ------------ --------------- ----- ------------ ---------------
  3264. 440 0.162174 50 C pz 530 0.162655 56 C pz
  3265.  
  3266. Vector 147 Occ=1.000000D+00 E=-5.154931D-01
  3267. MO Center= -5.8D-02, 2.7D-02, 4.9D-03, r^2= 2.4D+01
  3268. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3269. ----- ------------ --------------- ----- ------------ ---------------
  3270. 109 0.139600 8 C py 244 -0.139431 17 C py
  3271.  
  3272. Vector 148 Occ=1.000000D+00 E=-5.149401D-01
  3273. MO Center= -5.7D-02, 2.5D-02, 3.2D-03, r^2= 2.2D+01
  3274. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3275. ----- ------------ --------------- ----- ------------ ---------------
  3276. 439 0.175513 50 C py 529 -0.175450 56 C py
  3277.  
  3278. Vector 149 Occ=1.000000D+00 E=-5.148411D-01
  3279. MO Center= -5.6D-02, 2.7D-02, 2.6D-03, r^2= 1.8D+01
  3280. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3281. ----- ------------ --------------- ----- ------------ ---------------
  3282. 483 0.153902 53 C px 573 0.153856 59 C px
  3283.  
  3284. Vector 150 Occ=1.000000D+00 E=-5.141534D-01
  3285. MO Center= -5.5D-02, 2.6D-02, 3.8D-03, r^2= 1.8D+01
  3286. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3287. ----- ------------ --------------- ----- ------------ ---------------
  3288. 109 0.153031 8 C py 244 0.153086 17 C py
  3289.  
  3290. Vector 151 Occ=1.000000D+00 E=-4.526510D-01
  3291. MO Center= 1.7D+01, -7.8D+00, -1.0D+00, r^2= 8.0D-01
  3292. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3293. ----- ------------ --------------- ----- ------------ ---------------
  3294. 1052 0.663894 151 H s 1051 0.429131 151 H s
  3295.  
  3296. Vector 152 Occ=0.000000D+00 E= 1.022665D-01
  3297. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.2D+01
  3298. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3299. ----- ------------ --------------- ----- ------------ ---------------
  3300. 111 0.657733 8 C s 246 0.657733 17 C s
  3301. 486 0.619156 53 C s 576 0.619151 59 C s
  3302. 441 0.579328 50 C s 531 0.579327 56 C s
  3303. 6 0.405034 1 C s 81 0.403872 6 C s
  3304. 96 0.403869 7 C s 126 0.405030 9 C s
  3305.  
  3306. Vector 153 Occ=0.000000D+00 E= 1.249212D-01
  3307. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.2D+01
  3308. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3309. ----- ------------ --------------- ----- ------------ ---------------
  3310. 111 0.682564 8 C s 246 -0.682565 17 C s
  3311. 456 -0.556722 51 C s 471 0.556714 52 C s
  3312. 546 -0.556712 57 C s 561 0.556723 58 C s
  3313. 411 -0.520873 48 C s 426 0.520846 49 C s
  3314. 501 -0.520847 54 C s 516 0.520878 55 C s
  3315.  
  3316. Vector 154 Occ=0.000000D+00 E= 1.384463D-01
  3317. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.7D+01
  3318. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3319. ----- ------------ --------------- ----- ------------ ---------------
  3320. 441 0.863994 50 C s 531 -0.863994 56 C s
  3321. 6 0.578400 1 C s 21 0.580135 2 C s
  3322. 66 -0.580115 5 C s 126 0.578412 9 C s
  3323. 141 -0.578392 10 C s 156 0.580116 11 C s
  3324. 201 -0.580134 14 C s 1021 -0.578417 146 C s
  3325.  
  3326. Vector 155 Occ=0.000000D+00 E= 1.415581D-01
  3327. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.6D+01
  3328. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3329. ----- ------------ --------------- ----- ------------ ---------------
  3330. 486 0.820771 53 C s 576 -0.820764 59 C s
  3331. 81 0.589366 6 C s 96 -0.589335 7 C s
  3332. 216 0.589339 15 C s 231 -0.589375 16 C s
  3333. 36 -0.571499 3 C s 51 0.571480 4 C s
  3334. 171 -0.571477 12 C s 186 0.571501 13 C s
  3335.  
  3336. Vector 156 Occ=0.000000D+00 E= 1.561148D-01
  3337. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.6D+01
  3338. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3339. ----- ------------ --------------- ----- ------------ ---------------
  3340. 6 0.659071 1 C s 126 -0.659015 9 C s
  3341. 141 0.659070 10 C s 1021 -0.659015 146 C s
  3342. 456 0.655125 51 C s 471 -0.655005 52 C s
  3343. 546 -0.655010 57 C s 561 0.655128 58 C s
  3344. 21 -0.527279 2 C s 66 0.527349 5 C s
  3345.  
  3346. Vector 157 Occ=0.000000D+00 E= 1.587999D-01
  3347. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.5D+01
  3348. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3349. ----- ------------ --------------- ----- ------------ ---------------
  3350. 81 0.665728 6 C s 96 -0.665737 7 C s
  3351. 216 -0.665737 15 C s 231 0.665731 16 C s
  3352. 411 -0.601859 48 C s 426 0.601546 49 C s
  3353. 501 0.601547 54 C s 516 -0.601855 55 C s
  3354. 36 -0.583443 3 C s 51 0.583413 4 C s
  3355.  
  3356. Vector 158 Occ=0.000000D+00 E= 1.612431D-01
  3357. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.1D+01
  3358. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3359. ----- ------------ --------------- ----- ------------ ---------------
  3360. 486 -0.694573 53 C s 576 -0.694575 59 C s
  3361. 456 0.681822 51 C s 471 0.682079 52 C s
  3362. 546 0.682085 57 C s 561 0.681824 58 C s
  3363. 411 0.616639 48 C s 426 0.616828 49 C s
  3364. 501 0.616838 54 C s 516 0.616644 55 C s
  3365.  
  3366. Vector 159 Occ=0.000000D+00 E= 1.683882D-01
  3367. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.7D+01
  3368. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3369. ----- ------------ --------------- ----- ------------ ---------------
  3370. 441 0.644011 50 C s 531 0.644030 56 C s
  3371. 21 0.542587 2 C s 66 0.542530 5 C s
  3372. 156 0.542533 11 C s 201 0.542586 14 C s
  3373. 486 -0.542731 53 C s 576 -0.542759 59 C s
  3374. 36 -0.509757 3 C s 51 -0.509749 4 C s
  3375.  
  3376. Vector 160 Occ=0.000000D+00 E= 1.728474D-01
  3377. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.0D+01
  3378. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3379. ----- ------------ --------------- ----- ------------ ---------------
  3380. 456 0.771731 51 C s 471 0.771654 52 C s
  3381. 546 -0.771646 57 C s 561 -0.771711 58 C s
  3382. 441 0.691392 50 C s 531 -0.691376 56 C s
  3383. 267 -0.314174 20 H s 287 0.314143 24 H s
  3384. 307 0.314165 28 H s 327 -0.314152 32 H s
  3385.  
  3386. Vector 161 Occ=0.000000D+00 E= 1.798880D-01
  3387. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.9D+01
  3388. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3389. ----- ------------ --------------- ----- ------------ ---------------
  3390. 486 0.763973 53 C s 576 -0.763957 59 C s
  3391. 411 0.751739 48 C s 426 0.751597 49 C s
  3392. 501 -0.751584 54 C s 516 -0.751722 55 C s
  3393. 347 0.349930 36 H s 362 -0.349874 39 H s
  3394. 382 -0.349938 43 H s 402 0.349869 47 H s
  3395.  
  3396. Vector 162 Occ=0.000000D+00 E= 1.863470D-01
  3397. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.7D+01
  3398. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3399. ----- ------------ --------------- ----- ------------ ---------------
  3400. 36 0.678700 3 C s 51 0.678681 4 C s
  3401. 171 -0.678699 12 C s 186 -0.678692 13 C s
  3402. 456 -0.543337 51 C s 471 0.543430 52 C s
  3403. 546 -0.543427 57 C s 561 0.543339 58 C s
  3404. 21 -0.407857 2 C s 66 -0.407895 5 C s
  3405.  
  3406. Vector 163 Occ=0.000000D+00 E= 1.936961D-01
  3407. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.4D+01
  3408. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3409. ----- ------------ --------------- ----- ------------ ---------------
  3410. 111 0.811707 8 C s 246 0.811602 17 C s
  3411. 36 -0.684028 3 C s 51 -0.684007 4 C s
  3412. 171 -0.684019 12 C s 186 -0.684055 13 C s
  3413. 21 -0.555051 2 C s 66 -0.555034 5 C s
  3414. 156 -0.555144 11 C s 201 -0.555151 14 C s
  3415.  
  3416. Vector 164 Occ=0.000000D+00 E= 1.940866D-01
  3417. MO Center= -5.6D-02, 2.5D-02, 3.4D-03, r^2= 2.6D+01
  3418. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3419. ----- ------------ --------------- ----- ------------ ---------------
  3420. 6 0.785329 1 C s 126 -0.785456 9 C s
  3421. 141 -0.785495 10 C s 1021 0.785324 146 C s
  3422. 81 0.653683 6 C s 96 0.653699 7 C s
  3423. 216 -0.653744 15 C s 231 -0.653697 16 C s
  3424. 712 -0.391656 85 H s 732 -0.391576 89 H s
  3425.  
  3426. Vector 165 Occ=0.000000D+00 E= 2.012576D-01
  3427. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.7D+01
  3428. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3429. ----- ------------ --------------- ----- ------------ ---------------
  3430. 21 0.613575 2 C s 66 0.613659 5 C s
  3431. 156 -0.613641 11 C s 201 -0.613636 14 C s
  3432. 36 0.588046 3 C s 51 0.587969 4 C s
  3433. 171 -0.587941 12 C s 186 -0.588054 13 C s
  3434. 81 0.536445 6 C s 96 0.536436 7 C s
  3435.  
  3436. Vector 166 Occ=0.000000D+00 E= 2.041349D-01
  3437. MO Center= -5.7D-02, 2.6D-02, 3.5D-03, r^2= 3.0D+01
  3438. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3439. ----- ------------ --------------- ----- ------------ ---------------
  3440. 456 0.592697 51 C s 471 -0.592463 52 C s
  3441. 546 -0.592502 57 C s 561 0.592731 58 C s
  3442. 81 0.397614 6 C s 231 0.397583 16 C s
  3443. 21 0.395404 2 C s 96 -0.397206 7 C s
  3444. 216 -0.397239 15 C s 66 -0.394985 5 C s
  3445.  
  3446. Vector 167 Occ=0.000000D+00 E= 2.061350D-01
  3447. MO Center= -5.6D-02, 3.0D-02, 3.5D-03, r^2= 3.4D+01
  3448. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3449. ----- ------------ --------------- ----- ------------ ---------------
  3450. 81 0.490554 6 C s 96 0.492646 7 C s
  3451. 216 0.492410 15 C s 231 0.490318 16 C s
  3452. 111 -0.475683 8 C s 246 -0.472822 17 C s
  3453. 486 0.437217 53 C s 576 0.437217 59 C s
  3454. 857 -0.404298 114 H s 867 -0.406091 116 H s
  3455.  
  3456. Vector 168 Occ=0.000000D+00 E= 2.061577D-01
  3457. MO Center= -5.6D-02, 2.2D-02, 3.5D-03, r^2= 3.1D+01
  3458. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3459. ----- ------------ --------------- ----- ------------ ---------------
  3460. 111 1.034540 8 C s 246 -1.035845 17 C s
  3461. 411 0.516114 48 C s 426 -0.517115 49 C s
  3462. 501 0.515970 54 C s 516 -0.516896 55 C s
  3463. 267 -0.491371 20 H s 287 -0.491412 24 H s
  3464. 307 0.491836 28 H s 327 0.491774 32 H s
  3465.  
  3466. Vector 169 Occ=0.000000D+00 E= 2.065165D-01
  3467. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.3D+01
  3468. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3469. ----- ------------ --------------- ----- ------------ ---------------
  3470. 411 0.642635 48 C s 426 -0.644809 49 C s
  3471. 501 -0.644949 54 C s 516 0.642768 55 C s
  3472. 36 -0.457657 3 C s 51 0.457483 4 C s
  3473. 171 0.457547 12 C s 186 -0.457587 13 C s
  3474. 347 -0.393967 36 H s 362 0.395239 39 H s
  3475.  
  3476. Vector 170 Occ=0.000000D+00 E= 2.112102D-01
  3477. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.5D+01
  3478. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3479. ----- ------------ --------------- ----- ------------ ---------------
  3480. 36 -0.600232 3 C s 51 -0.600359 4 C s
  3481. 171 -0.600349 12 C s 186 -0.600255 13 C s
  3482. 21 0.597137 2 C s 66 0.597210 5 C s
  3483. 156 0.597209 11 C s 201 0.597129 14 C s
  3484. 797 -0.434232 102 H s 847 -0.434244 112 H s
  3485.  
  3486. Vector 171 Occ=0.000000D+00 E= 2.133753D-01
  3487. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.0D+01
  3488. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3489. ----- ------------ --------------- ----- ------------ ---------------
  3490. 81 0.742432 6 C s 96 0.742549 7 C s
  3491. 216 0.742563 15 C s 231 0.742434 16 C s
  3492. 6 -0.666832 1 C s 126 -0.666725 9 C s
  3493. 141 -0.666837 10 C s 1021 -0.666738 146 C s
  3494. 262 -0.445381 19 H s 282 -0.445487 23 H s
  3495.  
  3496. Vector 172 Occ=0.000000D+00 E= 2.196506D-01
  3497. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 4.0D+01
  3498. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3499. ----- ------------ --------------- ----- ------------ ---------------
  3500. 36 0.813820 3 C s 51 -0.814390 4 C s
  3501. 171 0.814412 12 C s 186 -0.813797 13 C s
  3502. 822 -0.539141 107 H s 832 0.539518 109 H s
  3503. 917 -0.539526 126 H s 937 0.539127 130 H s
  3504. 787 -0.420301 100 H s 877 -0.420014 118 H s
  3505.  
  3506. Vector 173 Occ=0.000000D+00 E= 2.227411D-01
  3507. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.7D+01
  3508. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3509. ----- ------------ --------------- ----- ------------ ---------------
  3510. 21 0.699812 2 C s 66 0.698322 5 C s
  3511. 156 -0.698338 11 C s 201 -0.699795 14 C s
  3512. 797 -0.473518 102 H s 847 -0.472390 112 H s
  3513. 902 0.472411 123 H s 942 0.473509 131 H s
  3514. 36 -0.461255 3 C s 51 -0.460027 4 C s
  3515.  
  3516. Vector 174 Occ=0.000000D+00 E= 2.239803D-01
  3517. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.3D+01
  3518. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3519. ----- ------------ --------------- ----- ------------ ---------------
  3520. 21 0.840459 2 C s 66 -0.841677 5 C s
  3521. 156 0.841658 11 C s 201 -0.840456 14 C s
  3522. 797 -0.626378 102 H s 847 0.627206 112 H s
  3523. 902 -0.627172 123 H s 942 0.626370 131 H s
  3524. 792 -0.466427 101 H s 882 -0.465797 119 H s
  3525.  
  3526. Vector 175 Occ=0.000000D+00 E= 2.278985D-01
  3527. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.5D+01
  3528. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3529. ----- ------------ --------------- ----- ------------ ---------------
  3530. 597 0.754536 62 H s 627 0.754515 68 H s
  3531. 612 0.667903 65 H s 642 0.667911 71 H s
  3532. 81 0.412090 6 C s 96 0.412670 7 C s
  3533. 216 0.412667 15 C s 231 0.412083 16 C s
  3534. 444 0.408322 50 C pz 534 -0.408314 56 C pz
  3535.  
  3536. Vector 176 Occ=0.000000D+00 E= 2.286733D-01
  3537. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.3D+01
  3538. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3539. ----- ------------ --------------- ----- ------------ ---------------
  3540. 36 0.702743 3 C s 51 -0.703158 4 C s
  3541. 171 -0.703174 12 C s 186 0.702794 13 C s
  3542. 21 -0.509809 2 C s 66 0.509517 5 C s
  3543. 156 0.509512 11 C s 201 -0.509875 14 C s
  3544. 797 0.448447 102 H s 847 -0.448805 112 H s
  3545.  
  3546. Vector 177 Occ=0.000000D+00 E= 2.305651D-01
  3547. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.3D+01
  3548. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3549. ----- ------------ --------------- ----- ------------ ---------------
  3550. 597 0.634511 62 H s 627 -0.634535 68 H s
  3551. 6 0.596738 1 C s 126 0.596825 9 C s
  3552. 141 -0.596767 10 C s 1021 -0.596804 146 C s
  3553. 802 0.480759 103 H s 842 -0.480680 111 H s
  3554. 897 0.480680 122 H s 947 -0.480776 132 H s
  3555.  
  3556. Vector 178 Occ=0.000000D+00 E= 2.349529D-01
  3557. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.5D+01
  3558. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3559. ----- ------------ --------------- ----- ------------ ---------------
  3560. 21 0.664845 2 C s 66 -0.664956 5 C s
  3561. 156 -0.664927 11 C s 201 0.664841 14 C s
  3562. 857 0.375491 114 H s 867 -0.375697 116 H s
  3563. 957 -0.375679 134 H s 967 0.375526 136 H s
  3564. 807 -0.365744 104 H s 852 0.365813 113 H s
  3565.  
  3566. Vector 179 Occ=0.000000D+00 E= 2.381361D-01
  3567. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 2.7D+01
  3568. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3569. ----- ------------ --------------- ----- ------------ ---------------
  3570. 657 0.742054 74 H s 687 0.742011 80 H s
  3571. 442 -0.392656 50 C px 532 0.392625 56 C px
  3572. 602 0.390575 63 H s 607 0.390445 64 H s
  3573. 632 0.390475 69 H s 637 0.390596 70 H s
  3574. 612 0.355319 65 H s 642 0.355326 71 H s
  3575.  
  3576. Vector 180 Occ=0.000000D+00 E= 2.382457D-01
  3577. MO Center= -5.6D-02, 2.6D-02, 2.9D-03, r^2= 3.2D+01
  3578. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3579. ----- ------------ --------------- ----- ------------ ---------------
  3580. 332 0.592789 33 H s 367 0.592997 40 H s
  3581. 387 -0.595363 44 H s 1037 -0.595528 148 H s
  3582. 21 -0.497938 2 C s 66 0.499541 5 C s
  3583. 156 0.499444 11 C s 201 -0.497953 14 C s
  3584. 822 0.463224 107 H s 832 -0.462727 109 H s
  3585.  
  3586. Vector 181 Occ=0.000000D+00 E= 2.393187D-01
  3587. MO Center= -5.7D-02, 2.6D-02, 4.0D-03, r^2= 3.1D+01
  3588. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3589. ----- ------------ --------------- ----- ------------ ---------------
  3590. 332 -0.524613 33 H s 367 0.524377 40 H s
  3591. 387 0.525555 44 H s 1037 -0.525378 148 H s
  3592. 257 0.516553 18 H s 277 0.517467 22 H s
  3593. 297 -0.516666 26 H s 317 -0.517414 30 H s
  3594. 127 -0.367754 9 C px 1022 -0.367671 146 C px
  3595.  
  3596. Vector 182 Occ=0.000000D+00 E= 2.407511D-01
  3597. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.4D+01
  3598. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3599. ----- ------------ --------------- ----- ------------ ---------------
  3600. 657 0.446648 74 H s 687 -0.446717 80 H s
  3601. 857 0.391679 114 H s 867 -0.392249 116 H s
  3602. 957 0.392246 134 H s 967 -0.391719 136 H s
  3603. 602 -0.364426 63 H s 607 -0.363574 64 H s
  3604. 632 0.363517 69 H s 637 0.364406 70 H s
  3605.  
  3606. Vector 183 Occ=0.000000D+00 E= 2.421153D-01
  3607. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.9D+01
  3608. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3609. ----- ------------ --------------- ----- ------------ ---------------
  3610. 21 0.577205 2 C s 66 0.576490 5 C s
  3611. 156 -0.576549 11 C s 201 -0.577191 14 C s
  3612. 602 0.471016 63 H s 607 -0.471733 64 H s
  3613. 632 0.471720 69 H s 637 -0.471037 70 H s
  3614. 857 0.447949 114 H s 867 0.447002 116 H s
  3615.  
  3616. Vector 184 Occ=0.000000D+00 E= 2.429130D-01
  3617. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.1D+01
  3618. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3619. ----- ------------ --------------- ----- ------------ ---------------
  3620. 81 0.750828 6 C s 96 -0.750924 7 C s
  3621. 216 0.750945 15 C s 231 -0.750830 16 C s
  3622. 672 0.607152 77 H s 702 -0.607112 83 H s
  3623. 862 -0.523287 115 H s 872 0.523426 117 H s
  3624. 962 -0.523454 135 H s 972 0.523238 137 H s
  3625.  
  3626. Vector 185 Occ=0.000000D+00 E= 2.438950D-01
  3627. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.6D+01
  3628. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3629. ----- ------------ --------------- ----- ------------ ---------------
  3630. 797 0.467462 102 H s 847 -0.467598 112 H s
  3631. 902 -0.467556 123 H s 942 0.467489 131 H s
  3632. 21 -0.392094 2 C s 66 0.392214 5 C s
  3633. 156 0.392178 11 C s 201 -0.392165 14 C s
  3634. 128 -0.388028 9 C py 787 0.387133 100 H s
  3635.  
  3636. Vector 186 Occ=0.000000D+00 E= 2.455857D-01
  3637. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.1D+01
  3638. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3639. ----- ------------ --------------- ----- ------------ ---------------
  3640. 672 0.599222 77 H s 702 0.599294 83 H s
  3641. 612 -0.422854 65 H s 642 -0.422852 71 H s
  3642. 489 0.415352 53 C pz 579 -0.415374 59 C pz
  3643. 822 -0.386843 107 H s 832 -0.386590 109 H s
  3644. 917 -0.386578 126 H s 937 -0.386822 130 H s
  3645.  
  3646. Vector 187 Occ=0.000000D+00 E= 2.484376D-01
  3647. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.8D+01
  3648. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3649. ----- ------------ --------------- ----- ------------ ---------------
  3650. 21 0.444139 2 C s 66 -0.444290 5 C s
  3651. 156 0.444273 11 C s 201 -0.444108 14 C s
  3652. 337 -0.436384 34 H s 352 0.436398 37 H s
  3653. 372 0.436378 41 H s 392 -0.436392 45 H s
  3654. 987 0.377432 140 H s 992 0.377385 141 H s
  3655.  
  3656. Vector 188 Occ=0.000000D+00 E= 2.509638D-01
  3657. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.4D+01
  3658. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3659. ----- ------------ --------------- ----- ------------ ---------------
  3660. 337 0.464004 34 H s 352 -0.463859 37 H s
  3661. 372 0.464035 41 H s 392 -0.463877 45 H s
  3662. 987 -0.461224 140 H s 992 0.461650 141 H s
  3663. 1007 0.461626 144 H s 1012 -0.461239 145 H s
  3664. 81 0.429422 6 C s 96 -0.429360 7 C s
  3665.  
  3666. Vector 189 Occ=0.000000D+00 E= 2.516198D-01
  3667. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.8D+01
  3668. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3669. ----- ------------ --------------- ----- ------------ ---------------
  3670. 587 0.573818 60 H s 592 -0.573775 61 H s
  3671. 617 0.573774 66 H s 622 -0.573819 67 H s
  3672. 412 0.425147 48 C px 427 -0.425738 49 C px
  3673. 502 -0.425733 54 C px 517 0.425166 55 C px
  3674. 647 -0.397930 72 H s 652 0.398599 73 H s
  3675.  
  3676. Vector 190 Occ=0.000000D+00 E= 2.522857D-01
  3677. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.6D+01
  3678. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3679. ----- ------------ --------------- ----- ------------ ---------------
  3680. 717 0.408670 86 H s 737 -0.408675 90 H s
  3681. 757 -0.408697 94 H s 777 0.408699 98 H s
  3682. 337 0.388988 34 H s 352 -0.388552 37 H s
  3683. 372 -0.388962 41 H s 392 0.388531 45 H s
  3684. 812 -0.379371 105 H s 827 0.378976 108 H s
  3685.  
  3686. Vector 191 Occ=0.000000D+00 E= 2.540578D-01
  3687. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.8D+01
  3688. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3689. ----- ------------ --------------- ----- ------------ ---------------
  3690. 602 0.489667 63 H s 607 0.489714 64 H s
  3691. 632 0.489742 69 H s 637 0.489670 70 H s
  3692. 587 0.454779 60 H s 592 0.454809 61 H s
  3693. 617 0.454812 66 H s 622 0.454768 67 H s
  3694. 657 -0.440619 74 H s 687 -0.440621 80 H s
  3695.  
  3696. Vector 192 Occ=0.000000D+00 E= 2.566153D-01
  3697. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.2D+01
  3698. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3699. ----- ------------ --------------- ----- ------------ ---------------
  3700. 36 0.422339 3 C s 51 0.422425 4 C s
  3701. 171 0.422391 12 C s 186 0.422347 13 C s
  3702. 862 -0.410559 115 H s 872 -0.409939 117 H s
  3703. 962 -0.409973 135 H s 972 -0.410596 137 H s
  3704. 21 0.403286 2 C s 66 0.403390 5 C s
  3705.  
  3706. Vector 193 Occ=0.000000D+00 E= 2.579702D-01
  3707. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.8D+01
  3708. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3709. ----- ------------ --------------- ----- ------------ ---------------
  3710. 862 0.625553 115 H s 872 -0.626292 117 H s
  3711. 962 -0.626291 135 H s 972 0.625546 137 H s
  3712. 707 0.422472 84 H s 727 -0.421762 88 H s
  3713. 747 0.422461 92 H s 767 -0.421775 96 H s
  3714. 812 0.397807 105 H s 827 -0.397277 108 H s
  3715.  
  3716. Vector 194 Occ=0.000000D+00 E= 2.589602D-01
  3717. MO Center= -5.6D-02, 2.6D-02, 3.3D-03, r^2= 4.1D+01
  3718. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3719. ----- ------------ --------------- ----- ------------ ---------------
  3720. 987 0.537205 140 H s 992 0.537067 141 H s
  3721. 1007 0.537081 144 H s 1012 0.537195 145 H s
  3722. 707 0.436675 84 H s 727 0.437202 88 H s
  3723. 747 0.436696 92 H s 767 0.437169 96 H s
  3724. 662 -0.427312 75 H s 667 -0.426875 76 H s
  3725.  
  3726. Vector 195 Occ=0.000000D+00 E= 2.605298D-01
  3727. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 2.9D+01
  3728. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3729. ----- ------------ --------------- ----- ------------ ---------------
  3730. 36 0.563936 3 C s 51 -0.563977 4 C s
  3731. 171 0.564008 12 C s 186 -0.563927 13 C s
  3732. 257 0.465317 18 H s 277 -0.465366 22 H s
  3733. 297 -0.465332 26 H s 317 0.465346 30 H s
  3734. 672 0.460257 77 H s 702 -0.460275 83 H s
  3735.  
  3736. Vector 196 Occ=0.000000D+00 E= 2.615535D-01
  3737. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 4.5D+01
  3738. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3739. ----- ------------ --------------- ----- ------------ ---------------
  3740. 987 0.627827 140 H s 992 -0.627828 141 H s
  3741. 1007 0.627821 144 H s 1012 -0.627839 145 H s
  3742. 662 -0.482992 75 H s 667 0.483019 76 H s
  3743. 692 -0.483001 81 H s 697 0.483000 82 H s
  3744. 457 0.453933 51 C px 562 0.453938 58 C px
  3745.  
  3746. Vector 197 Occ=0.000000D+00 E= 2.720437D-01
  3747. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.6D+01
  3748. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3749. ----- ------------ --------------- ----- ------------ ---------------
  3750. 862 0.594649 115 H s 872 0.594809 117 H s
  3751. 962 -0.594814 135 H s 972 -0.594675 137 H s
  3752. 817 0.580474 106 H s 837 0.583334 110 H s
  3753. 922 -0.583342 127 H s 932 -0.580479 129 H s
  3754. 722 -0.328711 87 H s 742 -0.327880 91 H s
  3755.  
  3756. Vector 198 Occ=0.000000D+00 E= 2.726174D-01
  3757. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 4.1D+01
  3758. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3759. ----- ------------ --------------- ----- ------------ ---------------
  3760. 817 0.520599 106 H s 932 -0.520603 129 H s
  3761. 837 -0.517434 110 H s 922 0.517455 127 H s
  3762. 822 -0.489236 107 H s 832 0.488676 109 H s
  3763. 917 -0.488676 126 H s 937 0.489258 130 H s
  3764. 52 -0.427709 4 C px 172 -0.427718 12 C px
  3765.  
  3766. Vector 199 Occ=0.000000D+00 E= 2.728051D-01
  3767. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.7D+01
  3768. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3769. ----- ------------ --------------- ----- ------------ ---------------
  3770. 977 0.553716 138 H s 982 -0.553732 139 H s
  3771. 997 0.553752 142 H s 1002 -0.553743 143 H s
  3772. 822 0.421634 107 H s 832 0.421654 109 H s
  3773. 917 -0.421660 126 H s 937 -0.421666 130 H s
  3774. 272 -0.372857 21 H s 292 0.372919 25 H s
  3775.  
  3776. Vector 200 Occ=0.000000D+00 E= 2.745944D-01
  3777. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.9D+01
  3778. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3779. ----- ------------ --------------- ----- ------------ ---------------
  3780. 662 0.623843 75 H s 667 -0.623937 76 H s
  3781. 692 -0.623919 81 H s 697 0.623858 82 H s
  3782. 817 0.436395 106 H s 837 -0.436582 110 H s
  3783. 922 -0.436552 127 H s 932 0.436406 129 H s
  3784. 717 0.412831 86 H s 737 -0.412727 90 H s
  3785.  
  3786. Vector 201 Occ=0.000000D+00 E= 2.759886D-01
  3787. MO Center= -5.6D-02, 2.7D-02, 3.5D-03, r^2= 3.9D+01
  3788. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3789. ----- ------------ --------------- ----- ------------ ---------------
  3790. 6 0.529699 1 C s 126 0.529496 9 C s
  3791. 141 -0.529692 10 C s 1021 -0.529492 146 C s
  3792. 602 -0.518939 63 H s 607 -0.518960 64 H s
  3793. 632 0.518761 69 H s 637 0.519146 70 H s
  3794. 807 0.455032 104 H s 852 -0.455158 113 H s
  3795.  
  3796. Vector 202 Occ=0.000000D+00 E= 2.762181D-01
  3797. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.3D+01
  3798. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3799. ----- ------------ --------------- ----- ------------ ---------------
  3800. 822 0.536647 107 H s 937 0.536575 130 H s
  3801. 657 0.438390 74 H s 687 0.438393 80 H s
  3802. 842 0.402134 111 H s 897 0.402075 122 H s
  3803. 612 -0.388491 65 H s 642 -0.388497 71 H s
  3804. 37 0.384315 3 C px 187 -0.384245 13 C px
  3805.  
  3806. Vector 203 Occ=0.000000D+00 E= 2.762266D-01
  3807. MO Center= -5.6D-02, 2.5D-02, 3.5D-03, r^2= 4.2D+01
  3808. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3809. ----- ------------ --------------- ----- ------------ ---------------
  3810. 832 0.490171 109 H s 917 0.490027 126 H s
  3811. 277 -0.443141 22 H s 317 -0.443020 30 H s
  3812. 837 -0.444930 110 H s 922 -0.444822 127 H s
  3813. 52 -0.385760 4 C px 172 0.385641 12 C px
  3814. 257 0.380309 18 H s 297 0.380228 26 H s
  3815.  
  3816. Vector 204 Occ=0.000000D+00 E= 2.787247D-01
  3817. MO Center= -5.7D-02, 2.6D-02, 3.1D-03, r^2= 3.8D+01
  3818. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3819. ----- ------------ --------------- ----- ------------ ---------------
  3820. 792 0.595601 101 H s 882 -0.595592 119 H s
  3821. 892 -0.595520 121 H s 1047 0.595593 150 H s
  3822. 807 0.380675 104 H s 852 0.380648 113 H s
  3823. 907 -0.380848 124 H s 952 -0.380583 133 H s
  3824. 797 -0.340343 102 H s 847 -0.340402 112 H s
  3825.  
  3826. Vector 205 Occ=0.000000D+00 E= 2.791758D-01
  3827. MO Center= -5.6D-02, 2.6D-02, 3.9D-03, r^2= 4.3D+01
  3828. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3829. ----- ------------ --------------- ----- ------------ ---------------
  3830. 977 0.588987 138 H s 982 -0.591599 139 H s
  3831. 997 -0.591387 142 H s 1002 0.588798 143 H s
  3832. 602 0.449824 63 H s 607 -0.449943 64 H s
  3833. 632 -0.449768 69 H s 637 0.449608 70 H s
  3834. 587 -0.433342 60 H s 592 0.432713 61 H s
  3835.  
  3836. Vector 206 Occ=0.000000D+00 E= 2.793077D-01
  3837. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 4.8D+01
  3838. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3839. ----- ------------ --------------- ----- ------------ ---------------
  3840. 977 0.611094 138 H s 982 0.608337 139 H s
  3841. 997 0.608364 142 H s 1002 0.611036 143 H s
  3842. 411 -0.507574 48 C s 426 -0.508345 49 C s
  3843. 501 -0.508366 54 C s 516 -0.507552 55 C s
  3844. 812 -0.507740 105 H s 827 -0.507355 108 H s
  3845.  
  3846. Vector 207 Occ=0.000000D+00 E= 2.820258D-01
  3847. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.7D+01
  3848. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3849. ----- ------------ --------------- ----- ------------ ---------------
  3850. 662 0.582248 75 H s 667 0.581917 76 H s
  3851. 692 -0.581915 81 H s 697 -0.582229 82 H s
  3852. 717 -0.532400 86 H s 737 0.532148 90 H s
  3853. 757 0.532410 94 H s 777 -0.532149 98 H s
  3854. 472 -0.526539 52 C px 547 -0.526531 57 C px
  3855.  
  3856. Vector 208 Occ=0.000000D+00 E= 2.853508D-01
  3857. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 4.3D+01
  3858. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3859. ----- ------------ --------------- ----- ------------ ---------------
  3860. 807 0.614775 104 H s 852 -0.614036 113 H s
  3861. 907 -0.614026 124 H s 952 0.614723 133 H s
  3862. 802 -0.552050 103 H s 842 0.551905 111 H s
  3863. 897 0.551933 122 H s 947 -0.552060 132 H s
  3864. 22 0.397429 2 C px 202 -0.397405 14 C px
  3865.  
  3866. Vector 209 Occ=0.000000D+00 E= 2.863560D-01
  3867. MO Center= -5.6D-02, 2.5D-02, 3.5D-03, r^2= 4.1D+01
  3868. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3869. ----- ------------ --------------- ----- ------------ ---------------
  3870. 977 0.674788 138 H s 982 0.675171 139 H s
  3871. 997 -0.675212 142 H s 1002 -0.674740 143 H s
  3872. 414 -0.388077 48 C pz 429 -0.386395 49 C pz
  3873. 504 -0.386422 54 C pz 519 -0.388042 55 C pz
  3874. 817 0.380596 106 H s 837 -0.380425 110 H s
  3875.  
  3876. Vector 210 Occ=0.000000D+00 E= 2.878072D-01
  3877. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 4.0D+01
  3878. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3879. ----- ------------ --------------- ----- ------------ ---------------
  3880. 792 0.506253 101 H s 892 0.506264 121 H s
  3881. 882 -0.500434 119 H s 1047 -0.500416 150 H s
  3882. 852 -0.466505 113 H s 907 -0.466416 124 H s
  3883. 977 0.465198 138 H s 982 -0.464932 139 H s
  3884. 997 -0.464974 142 H s 1002 0.465234 143 H s
  3885.  
  3886. Vector 211 Occ=0.000000D+00 E= 2.878382D-01
  3887. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 5.1D+01
  3888. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3889. ----- ------------ --------------- ----- ------------ ---------------
  3890. 807 0.862149 104 H s 952 0.862251 133 H s
  3891. 852 0.848861 113 H s 907 0.848940 124 H s
  3892. 812 0.447328 105 H s 827 0.449121 108 H s
  3893. 912 0.448845 125 H s 927 0.447081 128 H s
  3894. 22 0.428746 2 C px 202 -0.428834 14 C px
  3895.  
  3896. Vector 212 Occ=0.000000D+00 E= 2.881918D-01
  3897. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.8D+01
  3898. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3899. ----- ------------ --------------- ----- ------------ ---------------
  3900. 812 0.492330 105 H s 827 0.491975 108 H s
  3901. 912 -0.492223 125 H s 927 -0.492564 128 H s
  3902. 987 -0.452492 140 H s 992 0.453238 141 H s
  3903. 1007 -0.453059 144 H s 1012 0.452593 145 H s
  3904. 342 -0.411312 35 H s 357 -0.410559 38 H s
  3905.  
  3906. Vector 213 Occ=0.000000D+00 E= 2.909784D-01
  3907. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 4.9D+01
  3908. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3909. ----- ------------ --------------- ----- ------------ ---------------
  3910. 807 0.883524 104 H s 852 0.883431 113 H s
  3911. 907 -0.883444 124 H s 952 -0.883525 133 H s
  3912. 22 0.464857 2 C px 202 0.464862 14 C px
  3913. 67 -0.428485 5 C px 157 -0.428496 11 C px
  3914. 802 -0.419048 103 H s 842 -0.418983 111 H s
  3915.  
  3916. Vector 214 Occ=0.000000D+00 E= 2.952356D-01
  3917. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.7D+01
  3918. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3919. ----- ------------ --------------- ----- ------------ ---------------
  3920. 662 0.501903 75 H s 667 0.501894 76 H s
  3921. 692 0.501904 81 H s 697 0.501898 82 H s
  3922. 717 -0.417035 86 H s 737 -0.417125 90 H s
  3923. 757 -0.417040 94 H s 777 -0.417127 98 H s
  3924. 472 -0.389687 52 C px 547 0.389693 57 C px
  3925.  
  3926. Vector 215 Occ=0.000000D+00 E= 2.983511D-01
  3927. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.5D+01
  3928. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3929. ----- ------------ --------------- ----- ------------ ---------------
  3930. 657 0.478280 74 H s 687 -0.478265 80 H s
  3931. 672 0.470689 77 H s 702 -0.470716 83 H s
  3932. 812 -0.427809 105 H s 827 0.428049 108 H s
  3933. 912 -0.428026 125 H s 927 0.427813 128 H s
  3934. 817 0.411078 106 H s 837 -0.410880 110 H s
  3935.  
  3936. Vector 216 Occ=0.000000D+00 E= 2.994267D-01
  3937. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.7D+01
  3938. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3939. ----- ------------ --------------- ----- ------------ ---------------
  3940. 802 -0.432641 103 H s 842 -0.432439 111 H s
  3941. 897 0.432437 122 H s 947 0.432627 132 H s
  3942. 717 0.428267 86 H s 737 0.428004 90 H s
  3943. 757 -0.428267 94 H s 777 -0.427999 98 H s
  3944. 817 0.419440 106 H s 837 0.419802 110 H s
  3945.  
  3946. Vector 217 Occ=0.000000D+00 E= 3.003532D-01
  3947. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.4D+01
  3948. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3949. ----- ------------ --------------- ----- ------------ ---------------
  3950. 817 0.440716 106 H s 837 0.440818 110 H s
  3951. 922 0.440841 127 H s 932 0.440639 129 H s
  3952. 862 -0.400762 115 H s 872 -0.400596 117 H s
  3953. 962 -0.400562 135 H s 972 -0.400766 137 H s
  3954. 587 -0.371533 60 H s 592 -0.371152 61 H s
  3955.  
  3956. Vector 218 Occ=0.000000D+00 E= 3.026583D-01
  3957. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.4D+01
  3958. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3959. ----- ------------ --------------- ----- ------------ ---------------
  3960. 807 0.464281 104 H s 852 -0.464366 113 H s
  3961. 907 0.464390 124 H s 952 -0.464302 133 H s
  3962. 862 0.459341 115 H s 872 -0.459363 117 H s
  3963. 962 0.459318 135 H s 972 -0.459354 137 H s
  3964. 612 -0.403257 65 H s 642 0.403253 71 H s
  3965.  
  3966. Vector 219 Occ=0.000000D+00 E= 3.034220D-01
  3967. MO Center= -5.6D-02, 2.6D-02, 3.3D-03, r^2= 4.7D+01
  3968. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3969. ----- ------------ --------------- ----- ------------ ---------------
  3970. 977 0.722974 138 H s 982 0.723172 139 H s
  3971. 997 0.723136 142 H s 1002 0.723129 143 H s
  3972. 411 -0.458270 48 C s 426 -0.458377 49 C s
  3973. 501 -0.458376 54 C s 516 -0.458355 55 C s
  3974. 807 -0.417616 104 H s 852 -0.417814 113 H s
  3975.  
  3976. Vector 220 Occ=0.000000D+00 E= 3.050563D-01
  3977. MO Center= -5.6D-02, 2.7D-02, 3.7D-03, r^2= 3.9D+01
  3978. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3979. ----- ------------ --------------- ----- ------------ ---------------
  3980. 612 0.587887 65 H s 642 -0.587895 71 H s
  3981. 987 -0.503082 140 H s 992 -0.503809 141 H s
  3982. 1007 0.503522 144 H s 1012 0.503387 145 H s
  3983. 812 -0.490526 105 H s 827 0.490342 108 H s
  3984. 912 -0.490474 125 H s 927 0.490591 128 H s
  3985.  
  3986. Vector 221 Occ=0.000000D+00 E= 3.052919D-01
  3987. MO Center= -6.2D-02, 2.5D-02, 2.3D-03, r^2= 4.5D+01
  3988. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3989. ----- ------------ --------------- ----- ------------ ---------------
  3990. 987 0.723957 140 H s 992 -0.723548 141 H s
  3991. 1007 -0.725058 144 H s 1012 0.725018 145 H s
  3992. 411 0.437414 48 C s 426 -0.437545 49 C s
  3993. 501 -0.439064 54 C s 516 0.439006 55 C s
  3994. 587 -0.391482 60 H s 592 0.391634 61 H s
  3995.  
  3996. Vector 222 Occ=0.000000D+00 E= 3.053463D-01
  3997. MO Center= -5.1D-02, 2.5D-02, 4.6D-03, r^2= 4.7D+01
  3998. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3999. ----- ------------ --------------- ----- ------------ ---------------
  4000. 977 0.687544 138 H s 982 -0.687590 139 H s
  4001. 997 0.686737 142 H s 1002 -0.686490 143 H s
  4002. 262 -0.449520 19 H s 282 -0.448453 23 H s
  4003. 302 0.448584 27 H s 322 0.449322 31 H s
  4004. 812 0.415336 105 H s 827 0.416751 108 H s
  4005.  
  4006. Vector 223 Occ=0.000000D+00 E= 3.110988D-01
  4007. MO Center= -5.7D-02, 2.6D-02, 4.5D-03, r^2= 3.5D+01
  4008. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4009. ----- ------------ --------------- ----- ------------ ---------------
  4010. 807 0.515044 104 H s 852 -0.514798 113 H s
  4011. 907 -0.514710 124 H s 952 0.515166 133 H s
  4012. 802 -0.436027 103 H s 842 0.435506 111 H s
  4013. 897 0.436028 122 H s 947 -0.435492 132 H s
  4014. 267 0.402676 20 H s 287 -0.402512 24 H s
  4015.  
  4016. Vector 224 Occ=0.000000D+00 E= 3.112008D-01
  4017. MO Center= -5.6D-02, 2.6D-02, 1.8D-03, r^2= 3.7D+01
  4018. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4019. ----- ------------ --------------- ----- ------------ ---------------
  4020. 81 -0.500698 6 C s 96 -0.500087 7 C s
  4021. 216 0.500453 15 C s 231 0.500468 16 C s
  4022. 802 -0.500861 103 H s 842 -0.501305 111 H s
  4023. 897 0.500905 122 H s 947 0.501281 132 H s
  4024. 817 -0.481144 106 H s 837 -0.481660 110 H s
  4025.  
  4026. Vector 225 Occ=0.000000D+00 E= 3.119091D-01
  4027. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.4D+01
  4028. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4029. ----- ------------ --------------- ----- ------------ ---------------
  4030. 837 -0.613086 110 H s 922 -0.613016 127 H s
  4031. 672 0.607306 77 H s 702 0.607290 83 H s
  4032. 817 -0.599809 106 H s 932 -0.599781 129 H s
  4033. 51 0.546525 4 C s 171 0.546429 12 C s
  4034. 262 0.548065 19 H s 282 0.548259 23 H s
  4035.  
  4036. Vector 226 Occ=0.000000D+00 E= 3.119803D-01
  4037. MO Center= -5.6D-02, 2.6D-02, 4.1D-03, r^2= 3.8D+01
  4038. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4039. ----- ------------ --------------- ----- ------------ ---------------
  4040. 872 -0.765793 117 H s 962 -0.765717 135 H s
  4041. 862 0.754260 115 H s 972 0.754390 137 H s
  4042. 812 -0.489541 105 H s 817 0.491317 106 H s
  4043. 827 0.489702 108 H s 912 0.489746 125 H s
  4044. 927 -0.489528 128 H s 932 0.491214 129 H s
  4045.  
  4046. Vector 227 Occ=0.000000D+00 E= 3.162812D-01
  4047. MO Center= -5.6D-02, 2.8D-02, 3.6D-03, r^2= 3.8D+01
  4048. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4049. ----- ------------ --------------- ----- ------------ ---------------
  4050. 411 0.597396 48 C s 426 0.597460 49 C s
  4051. 501 -0.597201 54 C s 516 -0.597634 55 C s
  4052. 262 0.513968 19 H s 282 -0.514013 23 H s
  4053. 302 -0.514230 27 H s 322 0.514335 31 H s
  4054. 977 -0.496316 138 H s 982 -0.496436 139 H s
  4055.  
  4056. Vector 228 Occ=0.000000D+00 E= 3.168264D-01
  4057. MO Center= -5.7D-02, 2.4D-02, 3.2D-03, r^2= 4.3D+01
  4058. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4059. ----- ------------ --------------- ----- ------------ ---------------
  4060. 812 -0.565044 105 H s 827 0.564823 108 H s
  4061. 912 0.564666 125 H s 927 -0.564918 128 H s
  4062. 262 0.530206 19 H s 282 -0.530371 23 H s
  4063. 302 0.529888 27 H s 322 -0.530070 31 H s
  4064. 411 0.469024 48 C s 426 -0.468744 49 C s
  4065.  
  4066. Vector 229 Occ=0.000000D+00 E= 3.176463D-01
  4067. MO Center= -5.6D-02, 2.6D-02, 3.9D-03, r^2= 3.7D+01
  4068. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4069. ----- ------------ --------------- ----- ------------ ---------------
  4070. 411 0.545273 48 C s 426 -0.545532 49 C s
  4071. 501 0.545393 54 C s 516 -0.545150 55 C s
  4072. 862 -0.546302 115 H s 872 -0.546673 117 H s
  4073. 962 0.546657 135 H s 972 0.546330 137 H s
  4074. 347 -0.410317 36 H s 362 -0.410527 39 H s
  4075.  
  4076. Vector 230 Occ=0.000000D+00 E= 3.193613D-01
  4077. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.9D+01
  4078. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4079. ----- ------------ --------------- ----- ------------ ---------------
  4080. 332 0.487596 33 H s 367 -0.487641 40 H s
  4081. 387 0.487541 44 H s 987 -0.488321 140 H s
  4082. 992 -0.488326 141 H s 1007 0.488310 144 H s
  4083. 1012 0.488349 145 H s 1037 -0.487576 148 H s
  4084. 807 0.438034 104 H s 852 -0.438028 113 H s
  4085.  
  4086. Vector 231 Occ=0.000000D+00 E= 3.214395D-01
  4087. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.1D+01
  4088. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4089. ----- ------------ --------------- ----- ------------ ---------------
  4090. 332 -0.513188 33 H s 367 -0.513168 40 H s
  4091. 387 -0.513096 44 H s 1037 -0.513083 148 H s
  4092. 257 0.509576 18 H s 277 0.509606 22 H s
  4093. 297 0.509534 26 H s 317 0.509606 30 H s
  4094. 612 0.470573 65 H s 642 0.470566 71 H s
  4095.  
  4096. Vector 232 Occ=0.000000D+00 E= 3.255206D-01
  4097. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.9D+01
  4098. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4099. ----- ------------ --------------- ----- ------------ ---------------
  4100. 411 0.690682 48 C s 426 0.690542 49 C s
  4101. 501 -0.690558 54 C s 516 -0.690675 55 C s
  4102. 707 -0.621343 84 H s 727 0.621254 88 H s
  4103. 747 0.621310 92 H s 767 -0.621236 96 H s
  4104. 812 0.560175 105 H s 827 -0.560124 108 H s
  4105.  
  4106. Vector 233 Occ=0.000000D+00 E= 3.293280D-01
  4107. MO Center= -5.6D-02, 2.6D-02, 3.2D-03, r^2= 3.9D+01
  4108. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4109. ----- ------------ --------------- ----- ------------ ---------------
  4110. 411 0.659014 48 C s 426 -0.658971 49 C s
  4111. 501 -0.659051 54 C s 516 0.659141 55 C s
  4112. 347 0.581891 36 H s 362 -0.581611 39 H s
  4113. 382 0.581653 43 H s 402 -0.581812 47 H s
  4114. 114 0.494733 8 C pz 249 -0.494715 17 C pz
  4115.  
  4116. Vector 234 Occ=0.000000D+00 E= 3.309368D-01
  4117. MO Center= -5.7D-02, 2.6D-02, 3.8D-03, r^2= 3.4D+01
  4118. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4119. ----- ------------ --------------- ----- ------------ ---------------
  4120. 111 0.795135 8 C s 246 -0.795111 17 C s
  4121. 347 -0.548920 36 H s 362 -0.549180 39 H s
  4122. 382 0.549155 43 H s 402 0.548876 47 H s
  4123. 257 -0.503834 18 H s 277 -0.503809 22 H s
  4124. 297 0.503820 26 H s 317 0.503898 30 H s
  4125.  
  4126. Vector 235 Occ=0.000000D+00 E= 3.311853D-01
  4127. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.7D+01
  4128. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4129. ----- ------------ --------------- ----- ------------ ---------------
  4130. 792 0.682723 101 H s 797 -0.679674 102 H s
  4131. 847 -0.679629 112 H s 882 0.682757 119 H s
  4132. 892 0.682726 121 H s 902 -0.679601 123 H s
  4133. 942 -0.679561 131 H s 1047 0.682699 150 H s
  4134. 6 -0.468909 1 C s 126 -0.468984 9 C s
  4135.  
  4136. Vector 236 Occ=0.000000D+00 E= 3.321857D-01
  4137. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.4D+01
  4138. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4139. ----- ------------ --------------- ----- ------------ ---------------
  4140. 792 0.733630 101 H s 882 0.733450 119 H s
  4141. 892 -0.733678 121 H s 1047 -0.733473 150 H s
  4142. 797 -0.569598 102 H s 847 0.570101 112 H s
  4143. 902 -0.570056 123 H s 942 0.569584 131 H s
  4144. 7 0.368143 1 C px 142 0.368170 10 C px
  4145.  
  4146. Vector 237 Occ=0.000000D+00 E= 3.359416D-01
  4147. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.7D+01
  4148. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4149. ----- ------------ --------------- ----- ------------ ---------------
  4150. 822 0.529288 107 H s 832 0.529354 109 H s
  4151. 917 0.529365 126 H s 937 0.529334 130 H s
  4152. 36 -0.479614 3 C s 51 -0.479689 4 C s
  4153. 171 -0.479707 12 C s 186 -0.479620 13 C s
  4154. 411 0.436132 48 C s 426 0.436257 49 C s
  4155.  
  4156. Vector 238 Occ=0.000000D+00 E= 3.382488D-01
  4157. MO Center= -5.6D-02, 2.6D-02, 3.2D-03, r^2= 3.8D+01
  4158. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4159. ----- ------------ --------------- ----- ------------ ---------------
  4160. 797 0.643073 102 H s 847 -0.643121 112 H s
  4161. 902 -0.643062 123 H s 942 0.643143 131 H s
  4162. 6 -0.557500 1 C s 126 0.557469 9 C s
  4163. 141 -0.557582 10 C s 1021 0.557575 146 C s
  4164. 792 0.551975 101 H s 882 -0.552022 119 H s
  4165.  
  4166. Vector 239 Occ=0.000000D+00 E= 3.386713D-01
  4167. MO Center= -5.7D-02, 2.6D-02, 3.7D-03, r^2= 3.9D+01
  4168. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4169. ----- ------------ --------------- ----- ------------ ---------------
  4170. 797 -0.609092 102 H s 847 -0.608991 112 H s
  4171. 902 0.609070 123 H s 942 0.608989 131 H s
  4172. 6 0.557593 1 C s 126 -0.557551 9 C s
  4173. 141 -0.557524 10 C s 1021 0.557491 146 C s
  4174. 792 -0.504668 101 H s 882 0.504596 119 H s
  4175.  
  4176. Vector 240 Occ=0.000000D+00 E= 3.397206D-01
  4177. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.9D+01
  4178. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4179. ----- ------------ --------------- ----- ------------ ---------------
  4180. 707 0.620706 84 H s 727 0.620901 88 H s
  4181. 747 0.620686 92 H s 767 0.620890 96 H s
  4182. 812 -0.438475 105 H s 827 -0.438639 108 H s
  4183. 912 -0.438642 125 H s 927 -0.438470 128 H s
  4184. 414 -0.350226 48 C pz 429 -0.351605 49 C pz
  4185.  
  4186. Vector 241 Occ=0.000000D+00 E= 3.456553D-01
  4187. MO Center= -5.6D-02, 2.6D-02, 3.3D-03, r^2= 4.3D+01
  4188. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4189. ----- ------------ --------------- ----- ------------ ---------------
  4190. 707 0.668694 84 H s 727 0.668946 88 H s
  4191. 747 -0.668678 92 H s 767 -0.668953 96 H s
  4192. 662 0.500782 75 H s 667 -0.500900 76 H s
  4193. 692 0.501104 81 H s 697 -0.500984 82 H s
  4194. 812 -0.487805 105 H s 827 -0.487786 108 H s
  4195.  
  4196. Vector 242 Occ=0.000000D+00 E= 3.458989D-01
  4197. MO Center= -5.6D-02, 2.6D-02, 3.7D-03, r^2= 3.8D+01
  4198. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4199. ----- ------------ --------------- ----- ------------ ---------------
  4200. 857 0.648946 114 H s 867 -0.648858 116 H s
  4201. 957 -0.648961 134 H s 967 0.648986 136 H s
  4202. 602 0.594285 63 H s 607 -0.594510 64 H s
  4203. 632 -0.594473 69 H s 637 0.594426 70 H s
  4204. 257 -0.566994 18 H s 277 0.566887 22 H s
  4205.  
  4206. Vector 243 Occ=0.000000D+00 E= 3.468354D-01
  4207. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.6D+01
  4208. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4209. ----- ------------ --------------- ----- ------------ ---------------
  4210. 822 0.565857 107 H s 832 -0.566273 109 H s
  4211. 917 0.566369 126 H s 937 -0.565965 130 H s
  4212. 657 -0.446352 74 H s 687 0.446374 80 H s
  4213. 787 -0.435497 100 H s 877 -0.435085 118 H s
  4214. 887 0.435409 120 H s 1042 0.435169 149 H s
  4215.  
  4216. Vector 244 Occ=0.000000D+00 E= 3.495859D-01
  4217. MO Center= -6.2D-02, 2.6D-02, 2.1D-03, r^2= 3.1D+01
  4218. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4219. ----- ------------ --------------- ----- ------------ ---------------
  4220. 597 0.703536 62 H s 627 -0.700907 68 H s
  4221. 802 -0.486972 103 H s 842 0.485379 111 H s
  4222. 897 -0.486902 122 H s 947 0.485365 132 H s
  4223. 672 -0.462812 77 H s 702 0.462483 83 H s
  4224. 441 -0.445668 50 C s 612 0.447145 65 H s
  4225.  
  4226. Vector 245 Occ=0.000000D+00 E= 3.496943D-01
  4227. MO Center= -5.1D-02, 2.6D-02, 5.0D-03, r^2= 2.9D+01
  4228. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4229. ----- ------------ --------------- ----- ------------ ---------------
  4230. 597 1.086496 62 H s 627 1.088228 68 H s
  4231. 441 -0.692425 50 C s 531 -0.693505 56 C s
  4232. 802 -0.649456 103 H s 842 -0.650417 111 H s
  4233. 897 -0.649223 122 H s 947 -0.650663 132 H s
  4234. 111 0.603109 8 C s 246 0.603111 17 C s
  4235.  
  4236. Vector 246 Occ=0.000000D+00 E= 3.517830D-01
  4237. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.5D+01
  4238. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4239. ----- ------------ --------------- ----- ------------ ---------------
  4240. 787 0.685170 100 H s 877 -0.685116 118 H s
  4241. 887 0.685214 120 H s 1042 -0.685126 149 H s
  4242. 822 0.569564 107 H s 832 -0.569752 109 H s
  4243. 917 -0.569717 126 H s 937 0.569602 130 H s
  4244. 267 -0.433921 20 H s 287 0.433628 24 H s
  4245.  
  4246. Vector 247 Occ=0.000000D+00 E= 3.550792D-01
  4247. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.9D+01
  4248. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4249. ----- ------------ --------------- ----- ------------ ---------------
  4250. 857 0.649568 114 H s 867 0.649490 116 H s
  4251. 957 -0.649494 134 H s 967 -0.649569 136 H s
  4252. 602 -0.594882 63 H s 607 0.595002 64 H s
  4253. 632 -0.594982 69 H s 637 0.594912 70 H s
  4254. 81 -0.587785 6 C s 96 -0.587436 7 C s
  4255.  
  4256. Vector 248 Occ=0.000000D+00 E= 3.561716D-01
  4257. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.7D+01
  4258. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4259. ----- ------------ --------------- ----- ------------ ---------------
  4260. 662 0.485292 75 H s 667 0.485305 76 H s
  4261. 692 -0.485278 81 H s 697 -0.485231 82 H s
  4262. 647 -0.452467 72 H s 652 -0.452439 73 H s
  4263. 677 0.452410 78 H s 682 0.452419 79 H s
  4264. 822 0.441386 107 H s 832 -0.441093 109 H s
  4265.  
  4266. Vector 249 Occ=0.000000D+00 E= 3.593069D-01
  4267. MO Center= -5.7D-02, 2.6D-02, 3.5D-03, r^2= 3.4D+01
  4268. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4269. ----- ------------ --------------- ----- ------------ ---------------
  4270. 81 0.538511 6 C s 96 0.538470 7 C s
  4271. 216 0.538502 15 C s 231 0.538454 16 C s
  4272. 257 0.469607 18 H s 277 0.469651 22 H s
  4273. 297 0.469580 26 H s 317 0.469569 30 H s
  4274. 441 -0.446179 50 C s 531 -0.446158 56 C s
  4275.  
  4276. Vector 250 Occ=0.000000D+00 E= 3.605515D-01
  4277. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 4.1D+01
  4278. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4279. ----- ------------ --------------- ----- ------------ ---------------
  4280. 456 0.829136 51 C s 471 0.826746 52 C s
  4281. 546 0.827096 57 C s 561 0.828819 58 C s
  4282. 647 0.655190 72 H s 652 0.653365 73 H s
  4283. 677 0.653547 78 H s 682 0.655039 79 H s
  4284. 441 0.609956 50 C s 531 0.609950 56 C s
  4285.  
  4286. Vector 251 Occ=0.000000D+00 E= 3.606457D-01
  4287. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.4D+01
  4288. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4289. ----- ------------ --------------- ----- ------------ ---------------
  4290. 787 0.650566 100 H s 877 -0.650619 118 H s
  4291. 887 -0.650689 120 H s 1042 0.650325 149 H s
  4292. 822 0.513641 107 H s 832 0.513744 109 H s
  4293. 917 -0.513326 126 H s 937 -0.513200 130 H s
  4294. 712 -0.402805 85 H s 732 -0.402747 89 H s
  4295.  
  4296. Vector 252 Occ=0.000000D+00 E= 3.613486D-01
  4297. MO Center= -5.6D-02, 2.7D-02, 3.4D-03, r^2= 3.8D+01
  4298. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4299. ----- ------------ --------------- ----- ------------ ---------------
  4300. 456 0.799615 51 C s 471 -0.801920 52 C s
  4301. 546 -0.801736 57 C s 561 0.799922 58 C s
  4302. 647 0.669205 72 H s 652 -0.670981 73 H s
  4303. 677 -0.670884 78 H s 682 0.669411 79 H s
  4304. 272 0.545283 21 H s 292 -0.545214 25 H s
  4305.  
  4306. Vector 253 Occ=0.000000D+00 E= 3.623311D-01
  4307. MO Center= -5.6D-02, 2.5D-02, 3.6D-03, r^2= 3.4D+01
  4308. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4309. ----- ------------ --------------- ----- ------------ ---------------
  4310. 456 0.708898 51 C s 471 0.708191 52 C s
  4311. 546 -0.708534 57 C s 561 -0.708559 58 C s
  4312. 597 -0.539300 62 H s 627 0.539333 68 H s
  4313. 441 0.494624 50 C s 531 -0.494578 56 C s
  4314. 272 -0.441687 21 H s 292 -0.441945 25 H s
  4315.  
  4316. Vector 254 Occ=0.000000D+00 E= 3.671533D-01
  4317. MO Center= -5.6D-02, 2.7D-02, 3.5D-03, r^2= 3.3D+01
  4318. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4319. ----- ------------ --------------- ----- ------------ ---------------
  4320. 262 0.594910 19 H s 282 -0.594672 23 H s
  4321. 302 0.594997 27 H s 322 -0.594788 31 H s
  4322. 707 -0.522089 84 H s 727 0.522125 88 H s
  4323. 747 -0.522185 92 H s 767 0.522185 96 H s
  4324. 347 -0.516393 36 H s 362 0.516414 39 H s
  4325.  
  4326. Vector 255 Occ=0.000000D+00 E= 3.680756D-01
  4327. MO Center= -5.6D-02, 2.5D-02, 3.3D-03, r^2= 3.1D+01
  4328. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4329. ----- ------------ --------------- ----- ------------ ---------------
  4330. 347 0.601624 36 H s 362 -0.601390 39 H s
  4331. 382 -0.601694 43 H s 402 0.601603 47 H s
  4332. 441 -0.562634 50 C s 531 0.562674 56 C s
  4333. 262 0.539201 19 H s 282 -0.538189 23 H s
  4334. 302 -0.539121 27 H s 322 0.537901 31 H s
  4335.  
  4336. Vector 256 Occ=0.000000D+00 E= 3.684763D-01
  4337. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 4.2D+01
  4338. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4339. ----- ------------ --------------- ----- ------------ ---------------
  4340. 456 0.891596 51 C s 471 -0.890382 52 C s
  4341. 546 0.890383 57 C s 561 -0.891570 58 C s
  4342. 411 -0.626729 48 C s 426 0.626708 49 C s
  4343. 501 -0.626691 54 C s 516 0.626697 55 C s
  4344. 647 0.602653 72 H s 652 -0.601991 73 H s
  4345.  
  4346. Vector 257 Occ=0.000000D+00 E= 3.724641D-01
  4347. MO Center= -5.6D-02, 2.6D-02, 3.7D-03, r^2= 3.3D+01
  4348. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4349. ----- ------------ --------------- ----- ------------ ---------------
  4350. 272 0.596779 21 H s 292 0.596288 25 H s
  4351. 312 0.596680 29 H s 1032 0.596350 147 H s
  4352. 9 0.414541 1 C pz 129 0.413887 9 C pz
  4353. 144 -0.414489 10 C pz 1024 -0.413872 146 C pz
  4354. 787 -0.398807 100 H s 877 -0.398942 118 H s
  4355.  
  4356. Vector 258 Occ=0.000000D+00 E= 3.757976D-01
  4357. MO Center= -5.7D-02, 2.6D-02, 3.9D-03, r^2= 3.2D+01
  4358. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4359. ----- ------------ --------------- ----- ------------ ---------------
  4360. 262 0.562249 19 H s 282 0.560608 23 H s
  4361. 302 0.562094 27 H s 322 0.560723 31 H s
  4362. 347 -0.530141 36 H s 382 -0.530205 43 H s
  4363. 362 -0.525222 39 H s 402 -0.525115 47 H s
  4364. 111 0.517115 8 C s 246 0.517139 17 C s
  4365.  
  4366. Vector 259 Occ=0.000000D+00 E= 3.758789D-01
  4367. MO Center= -6.0D-02, 2.7D-02, 4.2D-03, r^2= 3.8D+01
  4368. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4369. ----- ------------ --------------- ----- ------------ ---------------
  4370. 337 0.715017 34 H s 372 0.714391 41 H s
  4371. 352 -0.710424 37 H s 392 -0.711274 45 H s
  4372. 292 -0.563677 25 H s 1032 -0.562696 147 H s
  4373. 272 0.554303 21 H s 312 0.553198 29 H s
  4374. 456 -0.547149 51 C s 561 -0.547262 58 C s
  4375.  
  4376. Vector 260 Occ=0.000000D+00 E= 3.765363D-01
  4377. MO Center= -5.3D-02, 2.5D-02, 2.7D-03, r^2= 3.6D+01
  4378. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4379. ----- ------------ --------------- ----- ------------ ---------------
  4380. 272 0.742945 21 H s 292 -0.741262 25 H s
  4381. 312 -0.743956 29 H s 1032 0.741964 147 H s
  4382. 352 0.510907 37 H s 337 0.507300 34 H s
  4383. 372 -0.508251 41 H s 392 -0.509832 45 H s
  4384. 617 0.448332 66 H s 587 0.445982 60 H s
  4385.  
  4386. Vector 261 Occ=0.000000D+00 E= 3.769351D-01
  4387. MO Center= -5.6D-02, 2.5D-02, 3.1D-03, r^2= 3.7D+01
  4388. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4389. ----- ------------ --------------- ----- ------------ ---------------
  4390. 337 0.686198 34 H s 352 -0.684337 37 H s
  4391. 372 -0.686168 41 H s 392 0.684190 45 H s
  4392. 292 -0.512339 25 H s 1032 0.512459 147 H s
  4393. 272 -0.509507 21 H s 312 0.509817 29 H s
  4394. 456 -0.469927 51 C s 471 -0.469914 52 C s
  4395.  
  4396. Vector 262 Occ=0.000000D+00 E= 3.846889D-01
  4397. MO Center= -5.5D-02, 2.6D-02, 3.4D-03, r^2= 2.8D+01
  4398. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4399. ----- ------------ --------------- ----- ------------ ---------------
  4400. 441 0.782009 50 C s 531 0.782427 56 C s
  4401. 342 0.656289 35 H s 357 0.656043 38 H s
  4402. 377 0.656014 42 H s 397 0.656233 46 H s
  4403. 612 0.562260 65 H s 642 0.562141 71 H s
  4404. 6 -0.485015 1 C s 126 -0.484928 9 C s
  4405.  
  4406. Vector 263 Occ=0.000000D+00 E= 3.858731D-01
  4407. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.9D+01
  4408. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4409. ----- ------------ --------------- ----- ------------ ---------------
  4410. 722 0.627156 87 H s 742 -0.627131 91 H s
  4411. 762 0.627105 95 H s 782 -0.627111 99 H s
  4412. 81 0.578336 6 C s 96 -0.578283 7 C s
  4413. 216 -0.578188 15 C s 231 0.578250 16 C s
  4414. 257 -0.545403 18 H s 277 0.545421 22 H s
  4415.  
  4416. Vector 264 Occ=0.000000D+00 E= 3.859286D-01
  4417. MO Center= -5.7D-02, 2.6D-02, 3.5D-03, r^2= 2.8D+01
  4418. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4419. ----- ------------ --------------- ----- ------------ ---------------
  4420. 441 1.099299 50 C s 531 -1.098966 56 C s
  4421. 342 -0.647832 35 H s 357 0.648271 38 H s
  4422. 377 0.648152 42 H s 397 -0.648013 46 H s
  4423. 712 -0.636735 85 H s 732 0.636405 89 H s
  4424. 752 0.636587 93 H s 772 -0.636632 97 H s
  4425.  
  4426. Vector 265 Occ=0.000000D+00 E= 3.958723D-01
  4427. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.5D+01
  4428. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4429. ----- ------------ --------------- ----- ------------ ---------------
  4430. 342 0.583049 35 H s 357 0.582992 38 H s
  4431. 377 -0.583097 42 H s 397 -0.583056 46 H s
  4432. 113 0.547707 8 C py 248 0.547695 17 C py
  4433. 267 0.538237 20 H s 287 0.538963 24 H s
  4434. 307 -0.538234 28 H s 327 -0.538910 32 H s
  4435.  
  4436. Vector 266 Occ=0.000000D+00 E= 3.997660D-01
  4437. MO Center= -5.7D-02, 2.6D-02, 3.6D-03, r^2= 1.7D+01
  4438. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4439. ----- ------------ --------------- ----- ------------ ---------------
  4440. 612 0.871603 65 H s 642 -0.871746 71 H s
  4441. 486 -0.808056 53 C s 576 0.808135 59 C s
  4442. 267 0.782061 20 H s 287 -0.781206 24 H s
  4443. 307 -0.781944 28 H s 327 0.781499 32 H s
  4444. 112 0.585681 8 C px 247 0.585746 17 C px
  4445.  
  4446. Vector 267 Occ=0.000000D+00 E= 4.002906D-01
  4447. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.3D+01
  4448. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4449. ----- ------------ --------------- ----- ------------ ---------------
  4450. 267 0.730396 20 H s 287 -0.732548 24 H s
  4451. 307 0.730294 28 H s 327 -0.732423 32 H s
  4452. 712 -0.606841 85 H s 732 0.607708 89 H s
  4453. 752 -0.606882 93 H s 772 0.607732 97 H s
  4454. 112 0.593496 8 C px 247 -0.593405 17 C px
  4455.  
  4456. Vector 268 Occ=0.000000D+00 E= 4.009268D-01
  4457. MO Center= -5.6D-02, 2.6D-02, 3.3D-03, r^2= 2.3D+01
  4458. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4459. ----- ------------ --------------- ----- ------------ ---------------
  4460. 111 1.267029 8 C s 246 1.267081 17 C s
  4461. 267 -0.794640 20 H s 287 -0.793006 24 H s
  4462. 307 -0.794889 28 H s 327 -0.792807 32 H s
  4463. 717 0.664140 86 H s 737 0.663376 90 H s
  4464. 757 0.664250 94 H s 777 0.663310 98 H s
  4465.  
  4466. Vector 269 Occ=0.000000D+00 E= 4.027039D-01
  4467. MO Center= -5.6D-02, 2.6D-02, 3.3D-03, r^2= 2.2D+01
  4468. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4469. ----- ------------ --------------- ----- ------------ ---------------
  4470. 486 1.290631 53 C s 576 -1.290484 59 C s
  4471. 672 -0.755369 77 H s 702 0.755310 83 H s
  4472. 722 -0.685300 87 H s 742 0.685336 91 H s
  4473. 762 0.685180 95 H s 782 -0.685338 99 H s
  4474. 657 0.586514 74 H s 687 -0.586453 80 H s
  4475.  
  4476. Vector 270 Occ=0.000000D+00 E= 4.052976D-01
  4477. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.5D+01
  4478. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4479. ----- ------------ --------------- ----- ------------ ---------------
  4480. 111 0.993239 8 C s 246 -0.993131 17 C s
  4481. 332 0.613238 33 H s 367 -0.613350 40 H s
  4482. 387 -0.613301 44 H s 1037 0.613163 148 H s
  4483. 722 -0.582064 87 H s 742 -0.582111 91 H s
  4484. 762 0.582256 95 H s 782 0.582321 99 H s
  4485.  
  4486. Vector 271 Occ=0.000000D+00 E= 4.076306D-01
  4487. MO Center= -5.6D-02, 2.6D-02, 3.7D-03, r^2= 2.2D+01
  4488. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4489. ----- ------------ --------------- ----- ------------ ---------------
  4490. 486 1.504663 53 C s 576 1.504822 59 C s
  4491. 657 0.894669 74 H s 687 0.894749 80 H s
  4492. 672 -0.743314 77 H s 702 -0.743387 83 H s
  4493. 441 -0.673179 50 C s 531 -0.673203 56 C s
  4494. 722 -0.655400 87 H s 742 -0.655496 91 H s
  4495.  
  4496. Vector 272 Occ=0.000000D+00 E= 5.702365D-01
  4497. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.7D+01
  4498. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4499. ----- ------------ --------------- ----- ------------ ---------------
  4500. 114 0.550949 8 C pz 249 -0.550948 17 C pz
  4501. 127 -0.484058 9 C px 1022 0.484070 146 C px
  4502. 7 0.477772 1 C px 142 -0.477752 10 C px
  4503. 488 -0.357512 53 C py 578 0.357509 59 C py
  4504. 332 -0.288128 33 H s 367 -0.288104 40 H s
  4505.  
  4506.  
  4507. DFT Final Beta Molecular Orbital Analysis
  4508. -----------------------------------------
  4509.  
  4510. Vector 30 Occ=1.000000D+00 E=-1.094259D+01
  4511. MO Center= -4.3D-02, 3.0D-01, 2.8D-03, r^2= 8.5D+00
  4512. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4513. ----- ------------ --------------- ----- ------------ ---------------
  4514. 106 0.735733 8 C s 241 -0.669797 17 C s
  4515.  
  4516. Vector 31 Occ=1.000000D+00 E=-9.216630D-01
  4517. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.1D+01
  4518. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4519. ----- ------------ --------------- ----- ------------ ---------------
  4520. 107 0.114960 8 C s 242 0.114965 17 C s
  4521. 482 0.105748 53 C s 572 0.105746 59 C s
  4522.  
  4523. Vector 32 Occ=1.000000D+00 E=-9.189287D-01
  4524. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.1D+01
  4525. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4526. ----- ------------ --------------- ----- ------------ ---------------
  4527. 107 0.116617 8 C s 242 -0.116614 17 C s
  4528.  
  4529. Vector 33 Occ=1.000000D+00 E=-9.172301D-01
  4530. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.9D+01
  4531. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4532. ----- ------------ --------------- ----- ------------ ---------------
  4533. 437 0.124465 50 C s 527 -0.124463 56 C s
  4534. 441 0.113534 50 C s 531 -0.113532 56 C s
  4535.  
  4536. Vector 34 Occ=1.000000D+00 E=-9.169687D-01
  4537. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.8D+01
  4538. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4539. ----- ------------ --------------- ----- ------------ ---------------
  4540. 482 0.126702 53 C s 572 -0.126698 59 C s
  4541. 486 0.114775 53 C s 576 -0.114772 59 C s
  4542.  
  4543. Vector 35 Occ=1.000000D+00 E=-9.157320D-01
  4544. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.7D+01
  4545. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4546. ----- ------------ --------------- ----- ------------ ---------------
  4547. 452 0.110609 51 C s 467 -0.110630 52 C s
  4548. 542 -0.110627 57 C s 557 0.110611 58 C s
  4549. 456 0.099753 51 C s 471 -0.099771 52 C s
  4550. 546 -0.099768 57 C s 561 0.099755 58 C s
  4551.  
  4552. Vector 36 Occ=1.000000D+00 E=-9.154557D-01
  4553. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.6D+01
  4554. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4555. ----- ------------ --------------- ----- ------------ ---------------
  4556. 32 0.123051 3 C s 47 -0.123038 4 C s
  4557. 167 -0.123039 12 C s 182 0.123057 13 C s
  4558.  
  4559. Vector 37 Occ=1.000000D+00 E=-9.146439D-01
  4560. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.3D+01
  4561. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4562. ----- ------------ --------------- ----- ------------ ---------------
  4563. 452 0.130716 51 C s 467 0.130707 52 C s
  4564. 542 0.130707 57 C s 557 0.130714 58 C s
  4565. 456 0.118006 51 C s 471 0.117997 52 C s
  4566. 546 0.117998 57 C s 561 0.118004 58 C s
  4567.  
  4568. Vector 38 Occ=1.000000D+00 E=-9.138955D-01
  4569. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.9D+01
  4570. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4571. ----- ------------ --------------- ----- ------------ ---------------
  4572. 32 0.142229 3 C s 47 0.142243 4 C s
  4573. 167 0.142226 12 C s 182 0.142218 13 C s
  4574.  
  4575. Vector 39 Occ=1.000000D+00 E=-9.135702D-01
  4576. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 4.1D+01
  4577. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4578. ----- ------------ --------------- ----- ------------ ---------------
  4579. 32 0.160580 3 C s 47 0.160569 4 C s
  4580. 167 -0.160580 12 C s 182 -0.160592 13 C s
  4581.  
  4582. Vector 40 Occ=1.000000D+00 E=-9.129570D-01
  4583. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.1D+01
  4584. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4585. ----- ------------ --------------- ----- ------------ ---------------
  4586. 107 0.136144 8 C s 242 0.136158 17 C s
  4587. 111 0.123838 8 C s 246 0.123851 17 C s
  4588.  
  4589. Vector 41 Occ=1.000000D+00 E=-9.126364D-01
  4590. MO Center= -5.6D-02, 2.3D-02, 3.5D-03, r^2= 2.7D+01
  4591. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4592. ----- ------------ --------------- ----- ------------ ---------------
  4593. 77 -0.129630 6 C s 92 -0.129621 7 C s
  4594. 212 -0.129510 15 C s 227 -0.129523 16 C s
  4595. 2 0.128441 1 C s 122 0.128532 9 C s
  4596. 137 0.128547 10 C s 1017 0.128435 146 C s
  4597. 81 -0.116985 6 C s 96 -0.116977 7 C s
  4598.  
  4599. Vector 42 Occ=1.000000D+00 E=-9.126145D-01
  4600. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.5D+01
  4601. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4602. ----- ------------ --------------- ----- ------------ ---------------
  4603. 452 0.156268 51 C s 467 0.156270 52 C s
  4604. 542 -0.156272 57 C s 557 -0.156266 58 C s
  4605.  
  4606. Vector 43 Occ=1.000000D+00 E=-9.125834D-01
  4607. MO Center= -5.6D-02, 2.8D-02, 3.5D-03, r^2= 2.7D+01
  4608. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4609. ----- ------------ --------------- ----- ------------ ---------------
  4610. 77 0.126850 6 C s 92 0.126844 7 C s
  4611. 212 -0.126952 15 C s 227 -0.126960 16 C s
  4612. 81 0.114519 6 C s 96 0.114516 7 C s
  4613. 216 -0.114614 15 C s 231 -0.114618 16 C s
  4614.  
  4615. Vector 44 Occ=1.000000D+00 E=-9.125063D-01
  4616. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.5D+01
  4617. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4618. ----- ------------ --------------- ----- ------------ ---------------
  4619. 17 0.148761 2 C s 62 0.148735 5 C s
  4620. 152 -0.148747 11 C s 197 -0.148776 14 C s
  4621.  
  4622. Vector 45 Occ=1.000000D+00 E=-9.118604D-01
  4623. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.1D+01
  4624. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4625. ----- ------------ --------------- ----- ------------ ---------------
  4626. 32 0.138415 3 C s 47 -0.138433 4 C s
  4627. 167 0.138430 12 C s 182 -0.138407 13 C s
  4628. 482 0.137874 53 C s 572 -0.137871 59 C s
  4629. 486 0.128286 53 C s 576 -0.128284 59 C s
  4630. 36 0.125392 3 C s 51 -0.125409 4 C s
  4631.  
  4632. Vector 46 Occ=1.000000D+00 E=-9.114949D-01
  4633. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.9D+01
  4634. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4635. ----- ------------ --------------- ----- ------------ ---------------
  4636. 32 0.107609 3 C s 47 -0.107619 4 C s
  4637. 167 -0.107619 12 C s 182 0.107616 13 C s
  4638. 36 0.097606 3 C s 51 -0.097616 4 C s
  4639. 171 -0.097616 12 C s 186 0.097612 13 C s
  4640.  
  4641. Vector 47 Occ=1.000000D+00 E=-9.112642D-01
  4642. MO Center= -5.6D-02, 2.6D-02, 3.7D-03, r^2= 3.1D+01
  4643. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4644. ----- ------------ --------------- ----- ------------ ---------------
  4645. 107 0.132422 8 C s 242 -0.132421 17 C s
  4646. 111 0.119255 8 C s 246 -0.119254 17 C s
  4647. 452 0.119331 51 C s 467 -0.119326 52 C s
  4648. 542 0.119330 57 C s 557 -0.119336 58 C s
  4649.  
  4650. Vector 48 Occ=1.000000D+00 E=-9.110989D-01
  4651. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 4.0D+01
  4652. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4653. ----- ------------ --------------- ----- ------------ ---------------
  4654. 452 0.102970 51 C s 467 -0.102972 52 C s
  4655. 542 -0.102981 57 C s 557 0.102979 58 C s
  4656. 17 0.100404 2 C s 62 -0.100420 5 C s
  4657. 152 -0.100401 11 C s 197 0.100392 14 C s
  4658. 456 0.093887 51 C s 471 -0.093889 52 C s
  4659.  
  4660. Vector 49 Occ=1.000000D+00 E=-9.108988D-01
  4661. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.4D+01
  4662. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4663. ----- ------------ --------------- ----- ------------ ---------------
  4664. 17 -0.105051 2 C s 62 0.105097 5 C s
  4665. 152 -0.105095 11 C s 197 0.105058 14 C s
  4666. 2 0.098129 1 C s 122 0.098170 9 C s
  4667. 137 -0.098130 10 C s 1017 -0.098174 146 C s
  4668. 21 -0.094773 2 C s 66 0.094813 5 C s
  4669.  
  4670. Vector 50 Occ=1.000000D+00 E=-9.106854D-01
  4671. MO Center= -6.0D-02, -5.3D-02, 3.6D-03, r^2= 3.2D+01
  4672. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4673. ----- ------------ --------------- ----- ------------ ---------------
  4674. 17 0.107884 2 C s 62 -0.107873 5 C s
  4675. 482 0.106181 53 C s 572 -0.106176 59 C s
  4676. 152 0.103479 11 C s 197 -0.103480 14 C s
  4677. 77 -0.098225 6 C s 92 0.098242 7 C s
  4678. 21 0.097446 2 C s 66 -0.097435 5 C s
  4679.  
  4680. Vector 51 Occ=1.000000D+00 E=-9.106847D-01
  4681. MO Center= -5.3D-02, 1.0D-01, 3.3D-03, r^2= 3.3D+01
  4682. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4683. ----- ------------ --------------- ----- ------------ ---------------
  4684. 212 -0.122848 15 C s 227 0.122846 16 C s
  4685. 77 0.118923 6 C s 92 -0.118922 7 C s
  4686. 216 -0.111878 15 C s 231 0.111875 16 C s
  4687.  
  4688. Vector 52 Occ=1.000000D+00 E=-9.093717D-01
  4689. MO Center= -5.6D-02, 2.5D-02, 3.5D-03, r^2= 2.8D+01
  4690. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4691. ----- ------------ --------------- ----- ------------ ---------------
  4692. 77 0.106435 6 C s 92 0.106407 7 C s
  4693. 212 0.106370 15 C s 227 0.106394 16 C s
  4694. 81 0.096730 6 C s 96 0.096705 7 C s
  4695. 216 0.096671 15 C s 231 0.096692 16 C s
  4696. 137 0.095802 10 C s
  4697.  
  4698. Vector 53 Occ=1.000000D+00 E=-9.092537D-01
  4699. MO Center= -5.6D-02, 2.7D-02, 3.5D-03, r^2= 2.6D+01
  4700. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4701. ----- ------------ --------------- ----- ------------ ---------------
  4702. 107 0.141995 8 C s 242 -0.141986 17 C s
  4703. 111 0.129948 8 C s 246 -0.129940 17 C s
  4704.  
  4705. Vector 54 Occ=1.000000D+00 E=-9.092137D-01
  4706. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 4.1D+01
  4707. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4708. ----- ------------ --------------- ----- ------------ ---------------
  4709. 407 0.166585 48 C s 422 -0.166438 49 C s
  4710. 497 -0.166436 54 C s 512 0.166581 55 C s
  4711. 411 0.152024 48 C s 426 -0.151891 49 C s
  4712. 501 -0.151888 54 C s 516 0.152020 55 C s
  4713.  
  4714. Vector 55 Occ=1.000000D+00 E=-9.090924D-01
  4715. MO Center= -5.6D-02, 2.6D-02, 3.7D-03, r^2= 2.3D+01
  4716. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4717. ----- ------------ --------------- ----- ------------ ---------------
  4718. 437 0.177489 50 C s 527 -0.177360 56 C s
  4719. 441 0.163136 50 C s 531 -0.163022 56 C s
  4720.  
  4721. Vector 56 Occ=1.000000D+00 E=-9.090881D-01
  4722. MO Center= -5.6D-02, 2.6D-02, 3.3D-03, r^2= 2.2D+01
  4723. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4724. ----- ------------ --------------- ----- ------------ ---------------
  4725. 482 0.147460 53 C s 572 0.147388 59 C s
  4726. 486 0.135010 53 C s 576 0.134948 59 C s
  4727.  
  4728. Vector 57 Occ=1.000000D+00 E=-9.086342D-01
  4729. MO Center= -5.7D-02, 2.6D-02, 3.9D-03, r^2= 2.0D+01
  4730. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4731. ----- ------------ --------------- ----- ------------ ---------------
  4732. 437 0.194396 50 C s 527 0.194380 56 C s
  4733. 441 0.179195 50 C s 531 0.179182 56 C s
  4734.  
  4735. Vector 58 Occ=1.000000D+00 E=-9.086139D-01
  4736. MO Center= -5.6D-02, 2.6D-02, 3.1D-03, r^2= 3.2D+01
  4737. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4738. ----- ------------ --------------- ----- ------------ ---------------
  4739. 407 0.129764 48 C s 422 0.129631 49 C s
  4740. 497 -0.129670 54 C s 512 -0.129808 55 C s
  4741. 411 0.118460 48 C s 426 0.118340 49 C s
  4742. 501 -0.118377 54 C s 516 -0.118501 55 C s
  4743.  
  4744. Vector 59 Occ=1.000000D+00 E=-9.080948D-01
  4745. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 4.3D+01
  4746. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4747. ----- ------------ --------------- ----- ------------ ---------------
  4748. 407 0.156467 48 C s 422 -0.156606 49 C s
  4749. 497 0.156616 54 C s 512 -0.156467 55 C s
  4750.  
  4751. Vector 60 Occ=1.000000D+00 E=-9.077307D-01
  4752. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.4D+01
  4753. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4754. ----- ------------ --------------- ----- ------------ ---------------
  4755. 407 0.138132 48 C s 422 0.138203 49 C s
  4756. 497 0.138196 54 C s 512 0.138138 55 C s
  4757. 411 0.125771 48 C s 426 0.125837 49 C s
  4758. 501 0.125830 54 C s 516 0.125777 55 C s
  4759.  
  4760. Vector 61 Occ=1.000000D+00 E=-5.485969D-01
  4761. MO Center= -5.7D-02, 2.5D-02, 3.2D-03, r^2= 2.1D+01
  4762. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4763. ----- ------------ --------------- ----- ------------ ---------------
  4764. 439 -0.123333 50 C py 529 0.123272 56 C py
  4765. 108 0.118153 8 C px 243 -0.118213 17 C px
  4766.  
  4767. Vector 62 Occ=1.000000D+00 E=-5.478705D-01
  4768. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 1.9D+01
  4769. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4770. ----- ------------ --------------- ----- ------------ ---------------
  4771. 109 0.152117 8 C py 244 -0.152116 17 C py
  4772.  
  4773. Vector 63 Occ=1.000000D+00 E=-5.474258D-01
  4774. MO Center= -5.6D-02, 2.8D-02, 3.1D-03, r^2= 2.3D+01
  4775. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4776. ----- ------------ --------------- ----- ------------ ---------------
  4777. 484 0.122959 53 C py 574 -0.122886 59 C py
  4778.  
  4779. Vector 64 Occ=1.000000D+00 E=-5.472426D-01
  4780. MO Center= -5.6D-02, 2.5D-02, 3.5D-03, r^2= 1.7D+01
  4781. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4782. ----- ------------ --------------- ----- ------------ ---------------
  4783. 108 0.149607 8 C px 243 0.149979 17 C px
  4784.  
  4785. Vector 65 Occ=1.000000D+00 E=-5.467022D-01
  4786. MO Center= -5.7D-02, 2.6D-02, 4.6D-03, r^2= 2.0D+01
  4787. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4788. ----- ------------ --------------- ----- ------------ ---------------
  4789. 109 0.144913 8 C py 244 0.144914 17 C py
  4790. 484 -0.130494 53 C py 574 -0.130657 59 C py
  4791.  
  4792. Vector 66 Occ=1.000000D+00 E=-5.451340D-01
  4793. MO Center= -5.7D-02, 2.6D-02, 3.4D-03, r^2= 2.0D+01
  4794. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4795. ----- ------------ --------------- ----- ------------ ---------------
  4796. 440 0.144052 50 C pz 530 -0.144016 56 C pz
  4797.  
  4798. Vector 67 Occ=1.000000D+00 E=-5.444244D-01
  4799. MO Center= -5.6D-02, 2.4D-02, 3.2D-03, r^2= 3.1D+01
  4800. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4801. ----- ------------ --------------- ----- ------------ ---------------
  4802. 484 0.098723 53 C py 574 0.098702 59 C py
  4803.  
  4804. Vector 68 Occ=1.000000D+00 E=-5.436798D-01
  4805. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 2.9D+01
  4806. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4807. ----- ------------ --------------- ----- ------------ ---------------
  4808. 110 0.115309 8 C pz 245 0.115305 17 C pz
  4809.  
  4810. Vector 69 Occ=1.000000D+00 E=-5.435607D-01
  4811. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.0D+01
  4812. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4813. ----- ------------ --------------- ----- ------------ ---------------
  4814. 110 0.087983 8 C pz 245 0.087988 17 C pz
  4815. 424 -0.087006 49 C py 499 -0.087015 54 C py
  4816. 440 -0.085329 50 C pz 530 -0.085345 56 C pz
  4817. 409 0.083964 48 C py 514 0.083963 55 C py
  4818. 93 -0.080906 7 C px 213 -0.080879 15 C px
  4819.  
  4820. Vector 70 Occ=1.000000D+00 E=-5.417118D-01
  4821. MO Center= -5.5D-02, 2.6D-02, 4.2D-03, r^2= 3.5D+01
  4822. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4823. ----- ------------ --------------- ----- ------------ ---------------
  4824. 5 0.111532 1 C pz 125 0.111501 9 C pz
  4825. 140 -0.111614 10 C pz 1020 -0.111459 146 C pz
  4826.  
  4827. Vector 71 Occ=1.000000D+00 E=-5.414327D-01
  4828. MO Center= -5.7D-02, 2.7D-02, 2.9D-03, r^2= 2.7D+01
  4829. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4830. ----- ------------ --------------- ----- ------------ ---------------
  4831. 80 0.092329 6 C pz 95 0.092524 7 C pz
  4832. 215 0.092593 15 C pz 230 0.092462 16 C pz
  4833. 440 -0.092097 50 C pz 530 -0.092242 56 C pz
  4834.  
  4835. Vector 72 Occ=1.000000D+00 E=-5.413493D-01
  4836. MO Center= -5.0D-02, 2.6D-02, 1.1D-02, r^2= 3.7D+01
  4837. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4838. ----- ------------ --------------- ----- ------------ ---------------
  4839. 468 0.101395 52 C px 453 -0.100660 51 C px
  4840. 543 0.100871 57 C px 558 -0.100090 58 C px
  4841. 423 -0.095171 49 C px 498 -0.094832 54 C px
  4842. 408 0.093265 48 C px 513 0.092871 55 C px
  4843.  
  4844. Vector 73 Occ=1.000000D+00 E=-5.412759D-01
  4845. MO Center= -6.2D-02, 2.6D-02, -4.5D-03, r^2= 3.5D+01
  4846. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4847. ----- ------------ --------------- ----- ------------ ---------------
  4848. 543 0.092071 57 C px 558 -0.092235 58 C px
  4849. 453 0.091565 51 C px 468 -0.091417 52 C px
  4850.  
  4851. Vector 74 Occ=1.000000D+00 E=-5.408048D-01
  4852. MO Center= -5.6D-02, 2.7D-02, 3.0D-03, r^2= 3.4D+01
  4853. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4854. ----- ------------ --------------- ----- ------------ ---------------
  4855. 455 0.099517 51 C pz 470 -0.099234 52 C pz
  4856. 545 -0.099166 57 C pz 560 0.099548 58 C pz
  4857.  
  4858. Vector 75 Occ=1.000000D+00 E=-5.400706D-01
  4859. MO Center= -5.7D-02, 2.7D-02, 3.2D-03, r^2= 3.9D+01
  4860. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4861. ----- ------------ --------------- ----- ------------ ---------------
  4862. 453 -0.087694 51 C px 558 0.087741 58 C px
  4863. 468 -0.082251 52 C px 543 0.082234 57 C px
  4864. 35 0.080341 3 C pz 50 -0.080563 4 C pz
  4865. 170 0.080555 12 C pz 185 -0.080328 13 C pz
  4866.  
  4867. Vector 76 Occ=1.000000D+00 E=-5.400202D-01
  4868. MO Center= -5.7D-02, 2.6D-02, 3.7D-03, r^2= 3.5D+01
  4869. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4870. ----- ------------ --------------- ----- ------------ ---------------
  4871. 124 0.082655 9 C py 423 -0.082900 49 C px
  4872. 498 0.082797 54 C px 1019 -0.082652 146 C py
  4873. 408 0.079717 48 C px 513 -0.079686 55 C px
  4874. 455 -0.078712 51 C pz 470 0.078578 52 C pz
  4875. 545 -0.078693 57 C pz 560 0.078783 58 C pz
  4876.  
  4877. Vector 77 Occ=1.000000D+00 E=-5.396571D-01
  4878. MO Center= -5.7D-02, 2.4D-02, 3.4D-03, r^2= 3.2D+01
  4879. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4880. ----- ------------ --------------- ----- ------------ ---------------
  4881. 408 0.081166 48 C px 438 0.081080 50 C px
  4882. 513 -0.081132 55 C px 528 -0.081093 56 C px
  4883. 483 -0.077574 53 C px 573 0.077603 59 C px
  4884. 485 0.076626 53 C pz 575 -0.076599 59 C pz
  4885. 423 0.075428 49 C px 498 -0.075502 54 C px
  4886.  
  4887. Vector 78 Occ=1.000000D+00 E=-5.394282D-01
  4888. MO Center= -5.5D-02, 2.8D-02, 4.4D-03, r^2= 4.0D+01
  4889. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4890. ----- ------------ --------------- ----- ------------ ---------------
  4891. 469 0.096921 52 C py 544 0.096760 57 C py
  4892. 454 0.092398 51 C py 559 0.092441 58 C py
  4893.  
  4894. Vector 79 Occ=1.000000D+00 E=-5.391753D-01
  4895. MO Center= -5.5D-02, 2.6D-02, 4.2D-03, r^2= 3.7D+01
  4896. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4897. ----- ------------ --------------- ----- ------------ ---------------
  4898. 423 0.096803 49 C px 453 -0.096892 51 C px
  4899. 498 0.096820 54 C px 558 -0.096871 58 C px
  4900. 468 -0.096200 52 C px 543 -0.096168 57 C px
  4901. 408 0.093420 48 C px 513 0.093419 55 C px
  4902. 124 0.090271 9 C py 1019 0.090254 146 C py
  4903.  
  4904. Vector 80 Occ=1.000000D+00 E=-5.389447D-01
  4905. MO Center= -5.7D-02, 2.5D-02, 3.4D-03, r^2= 3.5D+01
  4906. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4907. ----- ------------ --------------- ----- ------------ ---------------
  4908. 78 0.096504 6 C px 228 -0.096530 16 C px
  4909. 93 -0.093734 7 C px 213 0.093803 15 C px
  4910. 80 -0.087557 6 C pz 95 0.087408 7 C pz
  4911. 215 -0.087352 15 C pz 230 0.087452 16 C pz
  4912.  
  4913. Vector 81 Occ=1.000000D+00 E=-5.384066D-01
  4914. MO Center= -5.8D-02, 2.6D-02, 3.0D-03, r^2= 3.5D+01
  4915. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4916. ----- ------------ --------------- ----- ------------ ---------------
  4917. 469 0.111142 52 C py 544 -0.111229 57 C py
  4918. 454 0.106627 51 C py 559 -0.106744 58 C py
  4919.  
  4920. Vector 82 Occ=1.000000D+00 E=-5.381332D-01
  4921. MO Center= -5.6D-02, 3.1D-02, 3.2D-03, r^2= 3.1D+01
  4922. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4923. ----- ------------ --------------- ----- ------------ ---------------
  4924. 440 0.122582 50 C pz 530 0.122625 56 C pz
  4925.  
  4926. Vector 83 Occ=1.000000D+00 E=-5.381301D-01
  4927. MO Center= -5.7D-02, 2.0D-02, 3.3D-03, r^2= 3.5D+01
  4928. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4929. ----- ------------ --------------- ----- ------------ ---------------
  4930. 34 0.108168 3 C py 49 -0.108349 4 C py
  4931. 169 0.108002 12 C py 184 -0.107822 13 C py
  4932. 499 0.097673 54 C py
  4933.  
  4934. Vector 84 Occ=1.000000D+00 E=-5.368454D-01
  4935. MO Center= -4.5D-02, 2.6D-01, 2.9D-03, r^2= 3.4D+01
  4936. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4937. ----- ------------ --------------- ----- ------------ ---------------
  4938. 3 0.096986 1 C px 1018 -0.094438 146 C px
  4939. 138 -0.088684 10 C px
  4940.  
  4941. Vector 85 Occ=1.000000D+00 E=-5.368415D-01
  4942. MO Center= -6.7D-02, -2.1D-01, 4.1D-03, r^2= 3.5D+01
  4943. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4944. ----- ------------ --------------- ----- ------------ ---------------
  4945. 48 -0.110316 4 C px 33 0.107089 3 C px
  4946. 168 -0.104857 12 C px 183 0.101650 13 C px
  4947.  
  4948. Vector 86 Occ=1.000000D+00 E=-5.360898D-01
  4949. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.1D+01
  4950. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4951. ----- ------------ --------------- ----- ------------ ---------------
  4952. 49 -0.131760 4 C py 169 -0.131772 12 C py
  4953. 34 0.128818 3 C py 184 0.128837 13 C py
  4954. 485 0.122411 53 C pz 575 0.122425 59 C pz
  4955.  
  4956. Vector 87 Occ=1.000000D+00 E=-5.348703D-01
  4957. MO Center= -5.6D-02, 2.6D-02, 3.1D-03, r^2= 3.6D+01
  4958. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4959. ----- ------------ --------------- ----- ------------ ---------------
  4960. 64 -0.108968 5 C py 154 -0.108948 11 C py
  4961. 19 0.107449 2 C py 199 0.107474 14 C py
  4962.  
  4963. Vector 88 Occ=1.000000D+00 E=-5.339178D-01
  4964. MO Center= -5.7D-02, 2.5D-02, 3.4D-03, r^2= 3.4D+01
  4965. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4966. ----- ------------ --------------- ----- ------------ ---------------
  4967. 49 0.131387 4 C py 169 -0.131348 12 C py
  4968. 34 0.128894 3 C py 184 -0.128837 13 C py
  4969.  
  4970. Vector 89 Occ=1.000000D+00 E=-5.337840D-01
  4971. MO Center= -5.6D-02, 2.7D-02, 2.9D-03, r^2= 3.9D+01
  4972. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4973. ----- ------------ --------------- ----- ------------ ---------------
  4974. 49 0.125892 4 C py 169 0.125905 12 C py
  4975. 34 0.123103 3 C py 184 0.123178 13 C py
  4976.  
  4977. Vector 90 Occ=1.000000D+00 E=-5.327581D-01
  4978. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.7D+01
  4979. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4980. ----- ------------ --------------- ----- ------------ ---------------
  4981. 48 0.121828 4 C px 168 -0.121826 12 C px
  4982. 33 0.118455 3 C px 183 -0.118459 13 C px
  4983.  
  4984. Vector 91 Occ=1.000000D+00 E=-5.318858D-01
  4985. MO Center= -5.6D-02, 2.6D-02, 3.7D-03, r^2= 3.7D+01
  4986. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4987. ----- ------------ --------------- ----- ------------ ---------------
  4988. 20 0.129768 2 C pz 65 0.129755 5 C pz
  4989. 155 0.129769 11 C pz 200 0.129775 14 C pz
  4990.  
  4991. Vector 92 Occ=1.000000D+00 E=-5.315404D-01
  4992. MO Center= -5.6D-02, 2.6D-02, 3.8D-03, r^2= 3.7D+01
  4993. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4994. ----- ------------ --------------- ----- ------------ ---------------
  4995. 20 0.128074 2 C pz 65 0.128065 5 C pz
  4996. 155 -0.128024 11 C pz 200 -0.128076 14 C pz
  4997.  
  4998. Vector 93 Occ=1.000000D+00 E=-5.312267D-01
  4999. MO Center= -5.8D-02, 2.6D-02, 3.0D-03, r^2= 3.8D+01
  5000. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5001. ----- ------------ --------------- ----- ------------ ---------------
  5002. 33 0.123006 3 C px 183 0.123015 13 C px
  5003. 48 0.122032 4 C px 168 0.121997 12 C px
  5004. 438 0.113013 50 C px 528 0.112993 56 C px
  5005.  
  5006. Vector 94 Occ=1.000000D+00 E=-5.306022D-01
  5007. MO Center= -5.5D-02, 2.6D-02, 4.2D-03, r^2= 3.4D+01
  5008. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5009. ----- ------------ --------------- ----- ------------ ---------------
  5010. 64 0.099437 5 C py 154 -0.099347 11 C py
  5011. 19 0.092963 2 C py 199 -0.093059 14 C py
  5012.  
  5013. Vector 95 Occ=1.000000D+00 E=-5.302305D-01
  5014. MO Center= -5.9D-02, 2.6D-02, 4.5D-03, r^2= 3.7D+01
  5015. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5016. ----- ------------ --------------- ----- ------------ ---------------
  5017. 35 0.124248 3 C pz 50 0.124074 4 C pz
  5018. 170 -0.124032 12 C pz 185 -0.124295 13 C pz
  5019.  
  5020. Vector 96 Occ=1.000000D+00 E=-5.300500D-01
  5021. MO Center= -5.4D-02, 2.6D-02, 1.6D-03, r^2= 3.6D+01
  5022. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5023. ----- ------------ --------------- ----- ------------ ---------------
  5024. 48 0.112349 4 C px 168 0.112243 12 C px
  5025. 33 -0.109126 3 C px 183 -0.109268 13 C px
  5026. 20 0.106118 2 C pz 65 -0.106043 5 C pz
  5027. 155 -0.105926 11 C pz 200 0.106295 14 C pz
  5028.  
  5029. Vector 97 Occ=1.000000D+00 E=-5.299327D-01
  5030. MO Center= -5.6D-02, 2.5D-02, 3.2D-03, r^2= 4.0D+01
  5031. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5032. ----- ------------ --------------- ----- ------------ ---------------
  5033. 48 -0.137707 4 C px 168 0.137622 12 C px
  5034. 33 0.136622 3 C px 183 -0.136576 13 C px
  5035.  
  5036. Vector 98 Occ=1.000000D+00 E=-5.297466D-01
  5037. MO Center= -5.7D-02, 2.6D-02, 3.8D-03, r^2= 4.2D+01
  5038. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5039. ----- ------------ --------------- ----- ------------ ---------------
  5040. 33 -0.116616 3 C px 48 -0.117026 4 C px
  5041. 168 0.117052 12 C px 183 0.116578 13 C px
  5042. 18 0.111260 2 C px 198 -0.111234 14 C px
  5043.  
  5044. Vector 99 Occ=1.000000D+00 E=-5.282442D-01
  5045. MO Center= -5.6D-02, 2.6D-02, 4.2D-03, r^2= 3.6D+01
  5046. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5047. ----- ------------ --------------- ----- ------------ ---------------
  5048. 35 0.099243 3 C pz 50 -0.098896 4 C pz
  5049. 170 -0.098934 12 C pz 185 0.099159 13 C pz
  5050.  
  5051. Vector 100 Occ=1.000000D+00 E=-5.277133D-01
  5052. MO Center= -5.6D-02, 2.6D-02, 3.3D-03, r^2= 3.5D+01
  5053. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5054. ----- ------------ --------------- ----- ------------ ---------------
  5055. 455 -0.102141 51 C pz 470 -0.102350 52 C pz
  5056. 545 -0.102339 57 C pz 560 -0.102140 58 C pz
  5057. 20 0.098500 2 C pz 65 0.098652 5 C pz
  5058. 155 0.098645 11 C pz 200 0.098490 14 C pz
  5059.  
  5060. Vector 101 Occ=1.000000D+00 E=-5.274648D-01
  5061. MO Center= -5.6D-02, 2.6D-02, 4.3D-03, r^2= 3.5D+01
  5062. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5063. ----- ------------ --------------- ----- ------------ ---------------
  5064. 123 -0.104790 9 C px 1018 -0.104773 146 C px
  5065. 3 0.100206 1 C px 138 0.100148 10 C px
  5066. 18 0.098164 2 C px 198 0.098214 14 C px
  5067.  
  5068. Vector 102 Occ=1.000000D+00 E=-5.265876D-01
  5069. MO Center= -5.5D-02, 2.5D-02, 3.6D-03, r^2= 3.5D+01
  5070. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5071. ----- ------------ --------------- ----- ------------ ---------------
  5072. 34 0.125229 3 C py 49 0.125723 4 C py
  5073. 169 -0.125713 12 C py 184 -0.125170 13 C py
  5074.  
  5075. Vector 103 Occ=1.000000D+00 E=-5.264478D-01
  5076. MO Center= -5.6D-02, 2.7D-02, 5.7D-03, r^2= 3.2D+01
  5077. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5078. ----- ------------ --------------- ----- ------------ ---------------
  5079. 483 -0.096538 53 C px 573 -0.096541 59 C px
  5080. 108 0.094808 8 C px 243 0.094758 17 C px
  5081. 423 -0.091543 49 C px 498 -0.091430 54 C px
  5082. 408 -0.090683 48 C px 513 -0.090683 55 C px
  5083.  
  5084. Vector 104 Occ=1.000000D+00 E=-5.263343D-01
  5085. MO Center= -5.6D-02, 2.4D-02, 2.8D-03, r^2= 3.8D+01
  5086. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5087. ----- ------------ --------------- ----- ------------ ---------------
  5088. 34 0.081608 3 C py 49 -0.081853 4 C py
  5089. 169 0.081876 12 C py 184 -0.081678 13 C py
  5090. 410 -0.079335 48 C pz 425 0.078959 49 C pz
  5091. 500 -0.079004 54 C pz 515 0.079281 55 C pz
  5092. 424 0.077093 49 C py 499 -0.077075 54 C py
  5093.  
  5094. Vector 105 Occ=1.000000D+00 E=-5.259460D-01
  5095. MO Center= -5.5D-02, 2.7D-02, 4.7D-03, r^2= 3.5D+01
  5096. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5097. ----- ------------ --------------- ----- ------------ ---------------
  5098. 49 0.099404 4 C py 169 0.099501 12 C py
  5099. 34 0.097644 3 C py 184 0.097634 13 C py
  5100. 79 -0.096269 6 C py 229 -0.096375 16 C py
  5101. 94 -0.092904 7 C py 214 -0.092860 15 C py
  5102.  
  5103. Vector 106 Occ=1.000000D+00 E=-5.259186D-01
  5104. MO Center= -6.0D-02, 2.6D-02, 2.2D-03, r^2= 3.5D+01
  5105. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5106. ----- ------------ --------------- ----- ------------ ---------------
  5107. 63 0.110420 5 C px 153 0.110589 11 C px
  5108. 18 0.109741 2 C px 198 0.109625 14 C px
  5109.  
  5110. Vector 107 Occ=1.000000D+00 E=-5.257847D-01
  5111. MO Center= -5.4D-02, 2.5D-02, 4.3D-03, r^2= 3.7D+01
  5112. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5113. ----- ------------ --------------- ----- ------------ ---------------
  5114. 35 -0.114856 3 C pz 50 0.114848 4 C pz
  5115. 170 -0.114856 12 C pz 185 0.114944 13 C pz
  5116. 18 0.106962 2 C px 198 -0.107068 14 C px
  5117. 63 -0.105978 5 C px 153 0.105885 11 C px
  5118.  
  5119. Vector 108 Occ=1.000000D+00 E=-5.254077D-01
  5120. MO Center= -5.7D-02, 3.0D-02, 1.8D-03, r^2= 3.5D+01
  5121. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5122. ----- ------------ --------------- ----- ------------ ---------------
  5123. 80 0.099077 6 C pz 95 0.098769 7 C pz
  5124. 215 0.098867 15 C pz 230 0.099162 16 C pz
  5125. 410 -0.096620 48 C pz 425 -0.096318 49 C pz
  5126. 500 -0.096418 54 C pz 515 -0.096710 55 C pz
  5127.  
  5128. Vector 109 Occ=1.000000D+00 E=-5.253825D-01
  5129. MO Center= -5.7D-02, 2.0D-02, 4.8D-03, r^2= 3.9D+01
  5130. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5131. ----- ------------ --------------- ----- ------------ ---------------
  5132. 454 0.117465 51 C py 559 -0.117397 58 C py
  5133. 469 0.114086 52 C py 544 -0.114273 57 C py
  5134.  
  5135. Vector 110 Occ=1.000000D+00 E=-5.251343D-01
  5136. MO Center= -5.6D-02, 2.8D-02, 2.7D-03, r^2= 3.7D+01
  5137. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5138. ----- ------------ --------------- ----- ------------ ---------------
  5139. 34 0.116575 3 C py 49 -0.116335 4 C py
  5140. 169 0.116315 12 C py 184 -0.116668 13 C py
  5141.  
  5142. Vector 111 Occ=1.000000D+00 E=-5.249146D-01
  5143. MO Center= -5.6D-02, 2.8D-02, 3.5D-03, r^2= 4.3D+01
  5144. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5145. ----- ------------ --------------- ----- ------------ ---------------
  5146. 454 0.118030 51 C py 559 0.118068 58 C py
  5147. 469 0.115337 52 C py 544 0.115269 57 C py
  5148.  
  5149. Vector 112 Occ=1.000000D+00 E=-5.248321D-01
  5150. MO Center= -5.7D-02, 2.4D-02, 2.9D-03, r^2= 4.0D+01
  5151. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5152. ----- ------------ --------------- ----- ------------ ---------------
  5153. 454 0.116132 51 C py 559 -0.116170 58 C py
  5154. 469 -0.110246 52 C py 544 0.110365 57 C py
  5155.  
  5156. Vector 113 Occ=1.000000D+00 E=-5.242249D-01
  5157. MO Center= -4.1D-02, 1.7D-02, -2.9D-02, r^2= 3.2D+01
  5158. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5159. ----- ------------ --------------- ----- ------------ ---------------
  5160. 1019 0.125880 146 C py 124 0.122489 9 C py
  5161. 139 0.123049 10 C py 4 0.119685 1 C py
  5162.  
  5163. Vector 114 Occ=1.000000D+00 E=-5.242189D-01
  5164. MO Center= -5.5D-02, 3.5D-02, 3.6D-03, r^2= 3.3D+01
  5165. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5166. ----- ------------ --------------- ----- ------------ ---------------
  5167. 3 0.115978 1 C px 138 -0.115766 10 C px
  5168. 123 0.113082 9 C px 1018 -0.113305 146 C px
  5169.  
  5170. Vector 115 Occ=1.000000D+00 E=-5.242086D-01
  5171. MO Center= -7.3D-02, 2.7D-02, 3.5D-02, r^2= 3.7D+01
  5172. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5173. ----- ------------ --------------- ----- ------------ ---------------
  5174. 19 0.136283 2 C py 199 -0.136955 14 C py
  5175. 64 -0.135975 5 C py 154 0.135478 11 C py
  5176.  
  5177. Vector 116 Occ=1.000000D+00 E=-5.236902D-01
  5178. MO Center= -5.6D-02, 2.7D-02, 3.5D-03, r^2= 3.2D+01
  5179. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5180. ----- ------------ --------------- ----- ------------ ---------------
  5181. 20 0.119907 2 C pz 65 -0.119803 5 C pz
  5182. 155 0.119842 11 C pz 200 -0.119921 14 C pz
  5183. 440 -0.114221 50 C pz 530 0.114242 56 C pz
  5184.  
  5185. Vector 117 Occ=1.000000D+00 E=-5.235511D-01
  5186. MO Center= -5.8D-02, 2.5D-02, 4.2D-03, r^2= 3.2D+01
  5187. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5188. ----- ------------ --------------- ----- ------------ ---------------
  5189. 454 0.101642 51 C py 559 0.101601 58 C py
  5190. 483 0.098492 53 C px 573 0.098561 59 C px
  5191. 469 -0.097301 52 C py 544 -0.097298 57 C py
  5192.  
  5193. Vector 118 Occ=1.000000D+00 E=-5.233849D-01
  5194. MO Center= -5.8D-02, 2.4D-02, 2.5D-03, r^2= 3.4D+01
  5195. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5196. ----- ------------ --------------- ----- ------------ ---------------
  5197. 94 0.104813 7 C py 214 0.104887 15 C py
  5198. 79 0.102169 6 C py 229 0.102055 16 C py
  5199. 35 0.098671 3 C pz 50 -0.098781 4 C pz
  5200. 170 -0.098776 12 C pz 185 0.098683 13 C pz
  5201.  
  5202. Vector 119 Occ=1.000000D+00 E=-5.229483D-01
  5203. MO Center= -5.6D-02, 2.5D-02, 3.7D-03, r^2= 2.9D+01
  5204. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5205. ----- ------------ --------------- ----- ------------ ---------------
  5206. 19 0.117149 2 C py 64 -0.117388 5 C py
  5207. 154 -0.117373 11 C py 199 0.117117 14 C py
  5208.  
  5209. Vector 120 Occ=1.000000D+00 E=-5.226329D-01
  5210. MO Center= -5.6D-02, 2.1D-02, 2.9D-03, r^2= 3.8D+01
  5211. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5212. ----- ------------ --------------- ----- ------------ ---------------
  5213. 423 -0.091770 49 C px 498 -0.091853 54 C px
  5214. 455 -0.089017 51 C pz 470 0.089157 52 C pz
  5215. 545 0.089225 57 C pz 560 -0.088921 58 C pz
  5216. 408 0.087437 48 C px 513 0.087404 55 C px
  5217.  
  5218. Vector 121 Occ=1.000000D+00 E=-5.226190D-01
  5219. MO Center= -5.3D-02, 2.5D-02, 9.8D-04, r^2= 3.2D+01
  5220. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5221. ----- ------------ --------------- ----- ------------ ---------------
  5222. 49 -0.092508 4 C py 169 -0.092359 12 C py
  5223. 485 -0.092446 53 C pz 575 -0.092203 59 C pz
  5224. 34 0.084975 3 C py 184 0.085117 13 C py
  5225.  
  5226. Vector 122 Occ=1.000000D+00 E=-5.224028D-01
  5227. MO Center= -5.9D-02, 3.1D-02, 5.0D-03, r^2= 3.3D+01
  5228. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5229. ----- ------------ --------------- ----- ------------ ---------------
  5230. 5 0.095121 1 C pz 125 0.094755 9 C pz
  5231. 140 -0.094796 10 C pz 1020 -0.094679 146 C pz
  5232. 575 -0.088503 59 C pz 469 -0.087913 52 C py
  5233. 485 0.088286 53 C pz 544 0.088098 57 C py
  5234.  
  5235. Vector 123 Occ=1.000000D+00 E=-5.220489D-01
  5236. MO Center= -5.5D-02, 2.6D-02, 3.6D-03, r^2= 3.0D+01
  5237. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5238. ----- ------------ --------------- ----- ------------ ---------------
  5239. 78 0.102147 6 C px 228 -0.102146 16 C px
  5240. 93 0.096726 7 C px 213 -0.096699 15 C px
  5241. 4 0.093150 1 C py 18 0.093288 2 C px
  5242. 198 -0.093292 14 C px 63 0.092716 5 C px
  5243. 139 -0.093179 10 C py 153 -0.092655 11 C px
  5244.  
  5245. Vector 124 Occ=1.000000D+00 E=-5.215753D-01
  5246. MO Center= -5.6D-02, 2.5D-02, 2.4D-03, r^2= 3.1D+01
  5247. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5248. ----- ------------ --------------- ----- ------------ ---------------
  5249. 483 0.103413 53 C px 573 -0.103370 59 C px
  5250.  
  5251. Vector 125 Occ=1.000000D+00 E=-5.214708D-01
  5252. MO Center= -5.7D-02, 2.6D-02, 3.5D-03, r^2= 3.0D+01
  5253. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5254. ----- ------------ --------------- ----- ------------ ---------------
  5255. 484 0.133893 53 C py 574 0.133806 59 C py
  5256.  
  5257. Vector 126 Occ=1.000000D+00 E=-5.214314D-01
  5258. MO Center= -5.7D-02, 2.6D-02, 4.5D-03, r^2= 3.2D+01
  5259. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5260. ----- ------------ --------------- ----- ------------ ---------------
  5261. 409 0.129888 48 C py 424 -0.130313 49 C py
  5262. 499 -0.130262 54 C py 514 0.129799 55 C py
  5263.  
  5264. Vector 127 Occ=1.000000D+00 E=-5.208277D-01
  5265. MO Center= -5.8D-02, 2.6D-02, 4.0D-03, r^2= 3.2D+01
  5266. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5267. ----- ------------ --------------- ----- ------------ ---------------
  5268. 484 0.108034 53 C py 574 -0.108081 59 C py
  5269.  
  5270. Vector 128 Occ=1.000000D+00 E=-5.204461D-01
  5271. MO Center= -5.5D-02, 5.5D-02, 3.8D-03, r^2= 3.2D+01
  5272. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5273. ----- ------------ --------------- ----- ------------ ---------------
  5274. 440 0.141703 50 C pz 530 -0.141707 56 C pz
  5275.  
  5276. Vector 129 Occ=1.000000D+00 E=-5.204326D-01
  5277. MO Center= -5.5D-02, -3.8D-03, 4.0D-03, r^2= 3.4D+01
  5278. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5279. ----- ------------ --------------- ----- ------------ ---------------
  5280. 80 -0.095086 6 C pz 95 0.095124 7 C pz
  5281. 215 0.093029 15 C pz 230 -0.093152 16 C pz
  5282. 138 0.088697 10 C px 3 0.088048 1 C px
  5283. 123 -0.088344 9 C px 1018 -0.088002 146 C px
  5284. 109 0.085972 8 C py
  5285.  
  5286. Vector 130 Occ=1.000000D+00 E=-5.197194D-01
  5287. MO Center= -5.7D-02, 9.5D-03, 3.7D-03, r^2= 3.5D+01
  5288. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5289. ----- ------------ --------------- ----- ------------ ---------------
  5290. 35 0.108363 3 C pz 50 0.108423 4 C pz
  5291. 170 0.107733 12 C pz 185 0.107655 13 C pz
  5292.  
  5293. Vector 131 Occ=1.000000D+00 E=-5.196517D-01
  5294. MO Center= -5.6D-02, 4.4D-02, 4.3D-03, r^2= 3.5D+01
  5295. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5296. ----- ------------ --------------- ----- ------------ ---------------
  5297. 409 0.101842 48 C py 514 -0.102250 55 C py
  5298. 110 0.100504 8 C pz 245 -0.099878 17 C pz
  5299. 424 0.098435 49 C py 499 -0.098042 54 C py
  5300.  
  5301. Vector 132 Occ=1.000000D+00 E=-5.191699D-01
  5302. MO Center= -5.7D-02, 2.5D-02, 4.1D-03, r^2= 3.4D+01
  5303. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5304. ----- ------------ --------------- ----- ------------ ---------------
  5305. 410 0.118045 48 C pz 425 0.118490 49 C pz
  5306. 500 -0.118445 54 C pz 515 -0.117984 55 C pz
  5307.  
  5308. Vector 133 Occ=1.000000D+00 E=-5.191392D-01
  5309. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.0D+01
  5310. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5311. ----- ------------ --------------- ----- ------------ ---------------
  5312. 108 0.138298 8 C px 243 -0.138302 17 C px
  5313.  
  5314. Vector 134 Occ=1.000000D+00 E=-5.187757D-01
  5315. MO Center= -5.5D-02, 2.9D-02, 7.6D-03, r^2= 2.9D+01
  5316. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5317. ----- ------------ --------------- ----- ------------ ---------------
  5318. 1020 -0.122485 146 C pz 140 0.121744 10 C pz
  5319. 5 0.121088 1 C pz 125 -0.121586 9 C pz
  5320.  
  5321. Vector 135 Occ=1.000000D+00 E=-5.187585D-01
  5322. MO Center= -5.9D-02, 2.5D-02, -5.6D-04, r^2= 3.4D+01
  5323. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5324. ----- ------------ --------------- ----- ------------ ---------------
  5325. 439 0.112198 50 C py 529 -0.110549 56 C py
  5326.  
  5327. Vector 136 Occ=1.000000D+00 E=-5.187423D-01
  5328. MO Center= -5.8D-02, 2.5D-02, 4.5D-03, r^2= 2.9D+01
  5329. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5330. ----- ------------ --------------- ----- ------------ ---------------
  5331. 108 0.123881 8 C px 243 0.124266 17 C px
  5332.  
  5333. Vector 137 Occ=1.000000D+00 E=-5.185520D-01
  5334. MO Center= -5.4D-02, 2.3D-02, 2.7D-03, r^2= 2.9D+01
  5335. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5336. ----- ------------ --------------- ----- ------------ ---------------
  5337. 438 0.096050 50 C px 528 -0.096054 56 C px
  5338. 483 -0.091553 53 C px 573 0.091468 59 C px
  5339.  
  5340. Vector 138 Occ=1.000000D+00 E=-5.183964D-01
  5341. MO Center= -5.6D-02, 2.6D-02, 2.4D-03, r^2= 3.6D+01
  5342. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5343. ----- ------------ --------------- ----- ------------ ---------------
  5344. 424 0.106274 49 C py 499 0.106488 54 C py
  5345. 409 0.104796 48 C py 514 0.104744 55 C py
  5346. 425 -0.102574 49 C pz 500 -0.102504 54 C pz
  5347. 410 0.101906 48 C pz 515 0.102057 55 C pz
  5348. 706 0.096491 84 H s 726 0.096573 88 H s
  5349.  
  5350. Vector 139 Occ=1.000000D+00 E=-5.179082D-01
  5351. MO Center= -5.6D-02, 2.6D-02, 4.1D-03, r^2= 2.6D+01
  5352. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5353. ----- ------------ --------------- ----- ------------ ---------------
  5354. 108 0.122406 8 C px 243 -0.122217 17 C px
  5355. 123 -0.110692 9 C px 1018 0.110647 146 C px
  5356.  
  5357. Vector 140 Occ=1.000000D+00 E=-5.176459D-01
  5358. MO Center= -5.7D-02, 2.6D-02, 1.1D-03, r^2= 3.2D+01
  5359. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5360. ----- ------------ --------------- ----- ------------ ---------------
  5361. 110 0.112541 8 C pz 245 0.112530 17 C pz
  5362.  
  5363. Vector 141 Occ=1.000000D+00 E=-5.175542D-01
  5364. MO Center= -5.6D-02, 2.9D-02, 3.6D-03, r^2= 4.0D+01
  5365. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5366. ----- ------------ --------------- ----- ------------ ---------------
  5367. 408 0.121502 48 C px 423 -0.121901 49 C px
  5368. 498 -0.121826 54 C px 513 0.121559 55 C px
  5369.  
  5370. Vector 142 Occ=1.000000D+00 E=-5.174581D-01
  5371. MO Center= -5.6D-02, 2.4D-02, 5.8D-03, r^2= 2.7D+01
  5372. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5373. ----- ------------ --------------- ----- ------------ ---------------
  5374. 438 0.159203 50 C px 528 -0.159289 56 C px
  5375.  
  5376. Vector 143 Occ=1.000000D+00 E=-5.170926D-01
  5377. MO Center= -5.6D-02, 2.7D-02, 3.1D-03, r^2= 3.3D+01
  5378. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5379. ----- ------------ --------------- ----- ------------ ---------------
  5380. 408 0.113317 48 C px 513 0.113328 55 C px
  5381. 423 0.111120 49 C px 498 0.111138 54 C px
  5382.  
  5383. Vector 144 Occ=1.000000D+00 E=-5.162159D-01
  5384. MO Center= -5.9D-02, 2.5D-02, 8.1D-04, r^2= 2.3D+01
  5385. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5386. ----- ------------ --------------- ----- ------------ ---------------
  5387. 109 0.148798 8 C py 244 -0.148886 17 C py
  5388.  
  5389. Vector 145 Occ=1.000000D+00 E=-5.161687D-01
  5390. MO Center= -5.6D-02, 2.6D-02, 2.7D-03, r^2= 2.5D+01
  5391. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5392. ----- ------------ --------------- ----- ------------ ---------------
  5393. 484 0.158683 53 C py 574 -0.158590 59 C py
  5394.  
  5395. Vector 146 Occ=1.000000D+00 E=-5.157227D-01
  5396. MO Center= -5.2D-02, 2.5D-02, 4.9D-03, r^2= 2.0D+01
  5397. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5398. ----- ------------ --------------- ----- ------------ ---------------
  5399. 440 0.162174 50 C pz 530 0.162655 56 C pz
  5400.  
  5401. Vector 147 Occ=1.000000D+00 E=-5.154931D-01
  5402. MO Center= -5.8D-02, 2.7D-02, 4.9D-03, r^2= 2.4D+01
  5403. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5404. ----- ------------ --------------- ----- ------------ ---------------
  5405. 109 0.139600 8 C py 244 -0.139431 17 C py
  5406.  
  5407. Vector 148 Occ=1.000000D+00 E=-5.149401D-01
  5408. MO Center= -5.7D-02, 2.5D-02, 3.2D-03, r^2= 2.2D+01
  5409. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5410. ----- ------------ --------------- ----- ------------ ---------------
  5411. 439 0.175513 50 C py 529 -0.175450 56 C py
  5412.  
  5413. Vector 149 Occ=1.000000D+00 E=-5.148411D-01
  5414. MO Center= -5.6D-02, 2.7D-02, 2.6D-03, r^2= 1.8D+01
  5415. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5416. ----- ------------ --------------- ----- ------------ ---------------
  5417. 483 0.153902 53 C px 573 0.153856 59 C px
  5418.  
  5419. Vector 150 Occ=1.000000D+00 E=-5.141534D-01
  5420. MO Center= -5.5D-02, 2.6D-02, 3.8D-03, r^2= 1.8D+01
  5421. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5422. ----- ------------ --------------- ----- ------------ ---------------
  5423. 109 0.153031 8 C py 244 0.153086 17 C py
  5424.  
  5425. Vector 151 Occ=0.000000D+00 E= 4.049626D-02
  5426. MO Center= 1.7D+01, -7.8D+00, -1.0D+00, r^2= 1.1D+00
  5427. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5428. ----- ------------ --------------- ----- ------------ ---------------
  5429. 1052 0.855010 151 H s 1051 0.202500 151 H s
  5430.  
  5431. Vector 152 Occ=0.000000D+00 E= 1.022665D-01
  5432. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.2D+01
  5433. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5434. ----- ------------ --------------- ----- ------------ ---------------
  5435. 111 0.657733 8 C s 246 0.657733 17 C s
  5436. 486 0.619156 53 C s 576 0.619151 59 C s
  5437. 441 0.579328 50 C s 531 0.579327 56 C s
  5438. 6 0.405034 1 C s 81 0.403872 6 C s
  5439. 96 0.403869 7 C s 126 0.405030 9 C s
  5440.  
  5441. Vector 153 Occ=0.000000D+00 E= 1.249212D-01
  5442. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.2D+01
  5443. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5444. ----- ------------ --------------- ----- ------------ ---------------
  5445. 111 0.682564 8 C s 246 -0.682565 17 C s
  5446. 456 -0.556722 51 C s 471 0.556714 52 C s
  5447. 546 -0.556712 57 C s 561 0.556723 58 C s
  5448. 411 -0.520873 48 C s 426 0.520846 49 C s
  5449. 501 -0.520847 54 C s 516 0.520878 55 C s
  5450.  
  5451. Vector 154 Occ=0.000000D+00 E= 1.384463D-01
  5452. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.7D+01
  5453. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5454. ----- ------------ --------------- ----- ------------ ---------------
  5455. 441 0.863994 50 C s 531 -0.863994 56 C s
  5456. 6 0.578400 1 C s 21 0.580135 2 C s
  5457. 66 -0.580115 5 C s 126 0.578412 9 C s
  5458. 141 -0.578392 10 C s 156 0.580116 11 C s
  5459. 201 -0.580134 14 C s 1021 -0.578417 146 C s
  5460.  
  5461. Vector 155 Occ=0.000000D+00 E= 1.415581D-01
  5462. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.6D+01
  5463. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5464. ----- ------------ --------------- ----- ------------ ---------------
  5465. 486 0.820771 53 C s 576 -0.820764 59 C s
  5466. 81 0.589366 6 C s 96 -0.589335 7 C s
  5467. 216 0.589339 15 C s 231 -0.589375 16 C s
  5468. 36 -0.571499 3 C s 51 0.571480 4 C s
  5469. 171 -0.571477 12 C s 186 0.571501 13 C s
  5470.  
  5471. Vector 156 Occ=0.000000D+00 E= 1.561148D-01
  5472. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.6D+01
  5473. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5474. ----- ------------ --------------- ----- ------------ ---------------
  5475. 6 0.659071 1 C s 126 -0.659015 9 C s
  5476. 141 0.659070 10 C s 1021 -0.659015 146 C s
  5477. 456 0.655125 51 C s 471 -0.655005 52 C s
  5478. 546 -0.655010 57 C s 561 0.655128 58 C s
  5479. 21 -0.527279 2 C s 66 0.527349 5 C s
  5480.  
  5481. Vector 157 Occ=0.000000D+00 E= 1.587999D-01
  5482. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.5D+01
  5483. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5484. ----- ------------ --------------- ----- ------------ ---------------
  5485. 81 0.665728 6 C s 96 -0.665737 7 C s
  5486. 216 -0.665737 15 C s 231 0.665731 16 C s
  5487. 411 -0.601859 48 C s 426 0.601546 49 C s
  5488. 501 0.601547 54 C s 516 -0.601855 55 C s
  5489. 36 -0.583443 3 C s 51 0.583413 4 C s
  5490.  
  5491. Vector 158 Occ=0.000000D+00 E= 1.612431D-01
  5492. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.1D+01
  5493. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5494. ----- ------------ --------------- ----- ------------ ---------------
  5495. 486 -0.694573 53 C s 576 -0.694575 59 C s
  5496. 456 0.681822 51 C s 471 0.682079 52 C s
  5497. 546 0.682085 57 C s 561 0.681824 58 C s
  5498. 411 0.616639 48 C s 426 0.616828 49 C s
  5499. 501 0.616838 54 C s 516 0.616644 55 C s
  5500.  
  5501. Vector 159 Occ=0.000000D+00 E= 1.683882D-01
  5502. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.7D+01
  5503. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5504. ----- ------------ --------------- ----- ------------ ---------------
  5505. 441 0.644011 50 C s 531 0.644030 56 C s
  5506. 21 0.542587 2 C s 66 0.542530 5 C s
  5507. 156 0.542533 11 C s 201 0.542586 14 C s
  5508. 486 -0.542731 53 C s 576 -0.542759 59 C s
  5509. 36 -0.509757 3 C s 51 -0.509749 4 C s
  5510.  
  5511. Vector 160 Occ=0.000000D+00 E= 1.728474D-01
  5512. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.0D+01
  5513. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5514. ----- ------------ --------------- ----- ------------ ---------------
  5515. 456 0.771731 51 C s 471 0.771654 52 C s
  5516. 546 -0.771646 57 C s 561 -0.771711 58 C s
  5517. 441 0.691392 50 C s 531 -0.691376 56 C s
  5518. 267 -0.314174 20 H s 287 0.314143 24 H s
  5519. 307 0.314165 28 H s 327 -0.314152 32 H s
  5520.  
  5521. Vector 161 Occ=0.000000D+00 E= 1.798880D-01
  5522. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.9D+01
  5523. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5524. ----- ------------ --------------- ----- ------------ ---------------
  5525. 486 0.763973 53 C s 576 -0.763957 59 C s
  5526. 411 0.751739 48 C s 426 0.751597 49 C s
  5527. 501 -0.751584 54 C s 516 -0.751722 55 C s
  5528. 347 0.349930 36 H s 362 -0.349874 39 H s
  5529. 382 -0.349938 43 H s 402 0.349869 47 H s
  5530.  
  5531. Vector 162 Occ=0.000000D+00 E= 1.863470D-01
  5532. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.7D+01
  5533. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5534. ----- ------------ --------------- ----- ------------ ---------------
  5535. 36 0.678700 3 C s 51 0.678681 4 C s
  5536. 171 -0.678699 12 C s 186 -0.678692 13 C s
  5537. 456 -0.543337 51 C s 471 0.543430 52 C s
  5538. 546 -0.543427 57 C s 561 0.543339 58 C s
  5539. 21 -0.407857 2 C s 66 -0.407895 5 C s
  5540.  
  5541. Vector 163 Occ=0.000000D+00 E= 1.936961D-01
  5542. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.4D+01
  5543. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5544. ----- ------------ --------------- ----- ------------ ---------------
  5545. 111 0.811707 8 C s 246 0.811602 17 C s
  5546. 36 -0.684028 3 C s 51 -0.684007 4 C s
  5547. 171 -0.684019 12 C s 186 -0.684055 13 C s
  5548. 21 -0.555051 2 C s 66 -0.555034 5 C s
  5549. 156 -0.555144 11 C s 201 -0.555151 14 C s
  5550.  
  5551. Vector 164 Occ=0.000000D+00 E= 1.940866D-01
  5552. MO Center= -5.6D-02, 2.5D-02, 3.4D-03, r^2= 2.6D+01
  5553. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5554. ----- ------------ --------------- ----- ------------ ---------------
  5555. 6 0.785329 1 C s 126 -0.785456 9 C s
  5556. 141 -0.785495 10 C s 1021 0.785324 146 C s
  5557. 81 0.653683 6 C s 96 0.653699 7 C s
  5558. 216 -0.653744 15 C s 231 -0.653697 16 C s
  5559. 712 -0.391656 85 H s 732 -0.391576 89 H s
  5560.  
  5561. Vector 165 Occ=0.000000D+00 E= 2.012576D-01
  5562. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.7D+01
  5563. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5564. ----- ------------ --------------- ----- ------------ ---------------
  5565. 21 0.613575 2 C s 66 0.613659 5 C s
  5566. 156 -0.613641 11 C s 201 -0.613636 14 C s
  5567. 36 0.588046 3 C s 51 0.587969 4 C s
  5568. 171 -0.587941 12 C s 186 -0.588054 13 C s
  5569. 81 0.536445 6 C s 96 0.536436 7 C s
  5570.  
  5571. Vector 166 Occ=0.000000D+00 E= 2.041349D-01
  5572. MO Center= -5.7D-02, 2.6D-02, 3.5D-03, r^2= 3.0D+01
  5573. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5574. ----- ------------ --------------- ----- ------------ ---------------
  5575. 456 0.592697 51 C s 471 -0.592463 52 C s
  5576. 546 -0.592502 57 C s 561 0.592731 58 C s
  5577. 81 0.397614 6 C s 231 0.397583 16 C s
  5578. 21 0.395404 2 C s 96 -0.397206 7 C s
  5579. 216 -0.397239 15 C s 66 -0.394985 5 C s
  5580.  
  5581. Vector 167 Occ=0.000000D+00 E= 2.061350D-01
  5582. MO Center= -5.6D-02, 3.0D-02, 3.5D-03, r^2= 3.4D+01
  5583. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5584. ----- ------------ --------------- ----- ------------ ---------------
  5585. 81 0.490554 6 C s 96 0.492646 7 C s
  5586. 216 0.492410 15 C s 231 0.490318 16 C s
  5587. 111 -0.475683 8 C s 246 -0.472822 17 C s
  5588. 486 0.437217 53 C s 576 0.437217 59 C s
  5589. 857 -0.404298 114 H s 867 -0.406091 116 H s
  5590.  
  5591. Vector 168 Occ=0.000000D+00 E= 2.061577D-01
  5592. MO Center= -5.6D-02, 2.2D-02, 3.5D-03, r^2= 3.1D+01
  5593. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5594. ----- ------------ --------------- ----- ------------ ---------------
  5595. 111 1.034540 8 C s 246 -1.035845 17 C s
  5596. 411 0.516114 48 C s 426 -0.517115 49 C s
  5597. 501 0.515970 54 C s 516 -0.516896 55 C s
  5598. 267 -0.491371 20 H s 287 -0.491412 24 H s
  5599. 307 0.491836 28 H s 327 0.491774 32 H s
  5600.  
  5601. Vector 169 Occ=0.000000D+00 E= 2.065165D-01
  5602. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.3D+01
  5603. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5604. ----- ------------ --------------- ----- ------------ ---------------
  5605. 411 0.642635 48 C s 426 -0.644809 49 C s
  5606. 501 -0.644949 54 C s 516 0.642768 55 C s
  5607. 36 -0.457657 3 C s 51 0.457483 4 C s
  5608. 171 0.457547 12 C s 186 -0.457587 13 C s
  5609. 347 -0.393967 36 H s 362 0.395239 39 H s
  5610.  
  5611. Vector 170 Occ=0.000000D+00 E= 2.112102D-01
  5612. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.5D+01
  5613. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5614. ----- ------------ --------------- ----- ------------ ---------------
  5615. 36 -0.600232 3 C s 51 -0.600359 4 C s
  5616. 171 -0.600349 12 C s 186 -0.600255 13 C s
  5617. 21 0.597137 2 C s 66 0.597210 5 C s
  5618. 156 0.597209 11 C s 201 0.597129 14 C s
  5619. 797 -0.434232 102 H s 847 -0.434244 112 H s
  5620.  
  5621. Vector 171 Occ=0.000000D+00 E= 2.133753D-01
  5622. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.0D+01
  5623. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5624. ----- ------------ --------------- ----- ------------ ---------------
  5625. 81 0.742432 6 C s 96 0.742549 7 C s
  5626. 216 0.742563 15 C s 231 0.742434 16 C s
  5627. 6 -0.666832 1 C s 126 -0.666725 9 C s
  5628. 141 -0.666837 10 C s 1021 -0.666738 146 C s
  5629. 262 -0.445381 19 H s 282 -0.445487 23 H s
  5630.  
  5631. Vector 172 Occ=0.000000D+00 E= 2.196506D-01
  5632. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 4.0D+01
  5633. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5634. ----- ------------ --------------- ----- ------------ ---------------
  5635. 36 0.813820 3 C s 51 -0.814390 4 C s
  5636. 171 0.814412 12 C s 186 -0.813797 13 C s
  5637. 822 -0.539141 107 H s 832 0.539518 109 H s
  5638. 917 -0.539526 126 H s 937 0.539127 130 H s
  5639. 787 -0.420301 100 H s 877 -0.420014 118 H s
  5640.  
  5641. Vector 173 Occ=0.000000D+00 E= 2.227411D-01
  5642. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.7D+01
  5643. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5644. ----- ------------ --------------- ----- ------------ ---------------
  5645. 21 0.699812 2 C s 66 0.698322 5 C s
  5646. 156 -0.698338 11 C s 201 -0.699795 14 C s
  5647. 797 -0.473518 102 H s 847 -0.472390 112 H s
  5648. 902 0.472411 123 H s 942 0.473509 131 H s
  5649. 36 -0.461255 3 C s 51 -0.460027 4 C s
  5650.  
  5651. Vector 174 Occ=0.000000D+00 E= 2.239803D-01
  5652. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.3D+01
  5653. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5654. ----- ------------ --------------- ----- ------------ ---------------
  5655. 21 0.840459 2 C s 66 -0.841677 5 C s
  5656. 156 0.841658 11 C s 201 -0.840456 14 C s
  5657. 797 -0.626378 102 H s 847 0.627206 112 H s
  5658. 902 -0.627172 123 H s 942 0.626370 131 H s
  5659. 792 -0.466427 101 H s 882 -0.465797 119 H s
  5660.  
  5661. Vector 175 Occ=0.000000D+00 E= 2.278985D-01
  5662. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.5D+01
  5663. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5664. ----- ------------ --------------- ----- ------------ ---------------
  5665. 597 0.754536 62 H s 627 0.754515 68 H s
  5666. 612 0.667903 65 H s 642 0.667911 71 H s
  5667. 81 0.412090 6 C s 96 0.412670 7 C s
  5668. 216 0.412667 15 C s 231 0.412083 16 C s
  5669. 444 0.408322 50 C pz 534 -0.408314 56 C pz
  5670.  
  5671. Vector 176 Occ=0.000000D+00 E= 2.286733D-01
  5672. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.3D+01
  5673. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5674. ----- ------------ --------------- ----- ------------ ---------------
  5675. 36 0.702743 3 C s 51 -0.703158 4 C s
  5676. 171 -0.703174 12 C s 186 0.702794 13 C s
  5677. 21 -0.509809 2 C s 66 0.509517 5 C s
  5678. 156 0.509512 11 C s 201 -0.509875 14 C s
  5679. 797 0.448447 102 H s 847 -0.448805 112 H s
  5680.  
  5681. Vector 177 Occ=0.000000D+00 E= 2.305651D-01
  5682. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.3D+01
  5683. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5684. ----- ------------ --------------- ----- ------------ ---------------
  5685. 597 0.634511 62 H s 627 -0.634535 68 H s
  5686. 6 0.596738 1 C s 126 0.596825 9 C s
  5687. 141 -0.596767 10 C s 1021 -0.596804 146 C s
  5688. 802 0.480759 103 H s 842 -0.480680 111 H s
  5689. 897 0.480680 122 H s 947 -0.480776 132 H s
  5690.  
  5691. Vector 178 Occ=0.000000D+00 E= 2.349529D-01
  5692. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.5D+01
  5693. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5694. ----- ------------ --------------- ----- ------------ ---------------
  5695. 21 0.664845 2 C s 66 -0.664956 5 C s
  5696. 156 -0.664927 11 C s 201 0.664841 14 C s
  5697. 857 0.375491 114 H s 867 -0.375697 116 H s
  5698. 957 -0.375679 134 H s 967 0.375526 136 H s
  5699. 807 -0.365744 104 H s 852 0.365813 113 H s
  5700.  
  5701. Vector 179 Occ=0.000000D+00 E= 2.381361D-01
  5702. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 2.7D+01
  5703. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5704. ----- ------------ --------------- ----- ------------ ---------------
  5705. 657 0.742054 74 H s 687 0.742011 80 H s
  5706. 442 -0.392656 50 C px 532 0.392625 56 C px
  5707. 602 0.390575 63 H s 607 0.390445 64 H s
  5708. 632 0.390475 69 H s 637 0.390596 70 H s
  5709. 612 0.355319 65 H s 642 0.355326 71 H s
  5710.  
  5711. Vector 180 Occ=0.000000D+00 E= 2.382457D-01
  5712. MO Center= -5.6D-02, 2.6D-02, 2.9D-03, r^2= 3.2D+01
  5713. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5714. ----- ------------ --------------- ----- ------------ ---------------
  5715. 332 0.592789 33 H s 367 0.592997 40 H s
  5716. 387 -0.595363 44 H s 1037 -0.595528 148 H s
  5717. 21 -0.497938 2 C s 66 0.499541 5 C s
  5718. 156 0.499444 11 C s 201 -0.497953 14 C s
  5719. 822 0.463224 107 H s 832 -0.462727 109 H s
  5720.  
  5721. Vector 181 Occ=0.000000D+00 E= 2.393187D-01
  5722. MO Center= -5.7D-02, 2.6D-02, 4.0D-03, r^2= 3.1D+01
  5723. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5724. ----- ------------ --------------- ----- ------------ ---------------
  5725. 332 -0.524613 33 H s 367 0.524377 40 H s
  5726. 387 0.525555 44 H s 1037 -0.525378 148 H s
  5727. 257 0.516553 18 H s 277 0.517467 22 H s
  5728. 297 -0.516666 26 H s 317 -0.517414 30 H s
  5729. 127 -0.367754 9 C px 1022 -0.367671 146 C px
  5730.  
  5731. Vector 182 Occ=0.000000D+00 E= 2.407511D-01
  5732. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.4D+01
  5733. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5734. ----- ------------ --------------- ----- ------------ ---------------
  5735. 657 0.446648 74 H s 687 -0.446717 80 H s
  5736. 857 0.391679 114 H s 867 -0.392249 116 H s
  5737. 957 0.392246 134 H s 967 -0.391719 136 H s
  5738. 602 -0.364426 63 H s 607 -0.363574 64 H s
  5739. 632 0.363517 69 H s 637 0.364406 70 H s
  5740.  
  5741. Vector 183 Occ=0.000000D+00 E= 2.421153D-01
  5742. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.9D+01
  5743. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5744. ----- ------------ --------------- ----- ------------ ---------------
  5745. 21 0.577205 2 C s 66 0.576490 5 C s
  5746. 156 -0.576549 11 C s 201 -0.577191 14 C s
  5747. 602 0.471016 63 H s 607 -0.471733 64 H s
  5748. 632 0.471720 69 H s 637 -0.471037 70 H s
  5749. 857 0.447949 114 H s 867 0.447002 116 H s
  5750.  
  5751. Vector 184 Occ=0.000000D+00 E= 2.429130D-01
  5752. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.1D+01
  5753. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5754. ----- ------------ --------------- ----- ------------ ---------------
  5755. 81 0.750828 6 C s 96 -0.750924 7 C s
  5756. 216 0.750945 15 C s 231 -0.750830 16 C s
  5757. 672 0.607152 77 H s 702 -0.607112 83 H s
  5758. 862 -0.523287 115 H s 872 0.523426 117 H s
  5759. 962 -0.523454 135 H s 972 0.523238 137 H s
  5760.  
  5761. Vector 185 Occ=0.000000D+00 E= 2.438950D-01
  5762. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.6D+01
  5763. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5764. ----- ------------ --------------- ----- ------------ ---------------
  5765. 797 0.467462 102 H s 847 -0.467598 112 H s
  5766. 902 -0.467556 123 H s 942 0.467489 131 H s
  5767. 21 -0.392094 2 C s 66 0.392214 5 C s
  5768. 156 0.392178 11 C s 201 -0.392165 14 C s
  5769. 128 -0.388028 9 C py 787 0.387133 100 H s
  5770.  
  5771. Vector 186 Occ=0.000000D+00 E= 2.455857D-01
  5772. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.1D+01
  5773. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5774. ----- ------------ --------------- ----- ------------ ---------------
  5775. 672 0.599222 77 H s 702 0.599294 83 H s
  5776. 612 -0.422854 65 H s 642 -0.422852 71 H s
  5777. 489 0.415352 53 C pz 579 -0.415374 59 C pz
  5778. 822 -0.386843 107 H s 832 -0.386590 109 H s
  5779. 917 -0.386578 126 H s 937 -0.386822 130 H s
  5780.  
  5781. Vector 187 Occ=0.000000D+00 E= 2.484376D-01
  5782. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.8D+01
  5783. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5784. ----- ------------ --------------- ----- ------------ ---------------
  5785. 21 0.444139 2 C s 66 -0.444290 5 C s
  5786. 156 0.444273 11 C s 201 -0.444108 14 C s
  5787. 337 -0.436384 34 H s 352 0.436398 37 H s
  5788. 372 0.436378 41 H s 392 -0.436392 45 H s
  5789. 987 0.377432 140 H s 992 0.377385 141 H s
  5790.  
  5791. Vector 188 Occ=0.000000D+00 E= 2.509638D-01
  5792. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.4D+01
  5793. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5794. ----- ------------ --------------- ----- ------------ ---------------
  5795. 337 0.464004 34 H s 352 -0.463859 37 H s
  5796. 372 0.464035 41 H s 392 -0.463877 45 H s
  5797. 987 -0.461224 140 H s 992 0.461650 141 H s
  5798. 1007 0.461626 144 H s 1012 -0.461239 145 H s
  5799. 81 0.429422 6 C s 96 -0.429360 7 C s
  5800.  
  5801. Vector 189 Occ=0.000000D+00 E= 2.516198D-01
  5802. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.8D+01
  5803. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5804. ----- ------------ --------------- ----- ------------ ---------------
  5805. 587 0.573818 60 H s 592 -0.573775 61 H s
  5806. 617 0.573774 66 H s 622 -0.573819 67 H s
  5807. 412 0.425147 48 C px 427 -0.425738 49 C px
  5808. 502 -0.425733 54 C px 517 0.425166 55 C px
  5809. 647 -0.397930 72 H s 652 0.398599 73 H s
  5810.  
  5811. Vector 190 Occ=0.000000D+00 E= 2.522857D-01
  5812. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.6D+01
  5813. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5814. ----- ------------ --------------- ----- ------------ ---------------
  5815. 717 0.408670 86 H s 737 -0.408675 90 H s
  5816. 757 -0.408697 94 H s 777 0.408699 98 H s
  5817. 337 0.388988 34 H s 352 -0.388552 37 H s
  5818. 372 -0.388962 41 H s 392 0.388531 45 H s
  5819. 812 -0.379371 105 H s 827 0.378976 108 H s
  5820.  
  5821. Vector 191 Occ=0.000000D+00 E= 2.540578D-01
  5822. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.8D+01
  5823. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5824. ----- ------------ --------------- ----- ------------ ---------------
  5825. 602 0.489667 63 H s 607 0.489714 64 H s
  5826. 632 0.489742 69 H s 637 0.489670 70 H s
  5827. 587 0.454779 60 H s 592 0.454809 61 H s
  5828. 617 0.454812 66 H s 622 0.454768 67 H s
  5829. 657 -0.440619 74 H s 687 -0.440621 80 H s
  5830.  
  5831. Vector 192 Occ=0.000000D+00 E= 2.566153D-01
  5832. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.2D+01
  5833. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5834. ----- ------------ --------------- ----- ------------ ---------------
  5835. 36 0.422339 3 C s 51 0.422425 4 C s
  5836. 171 0.422391 12 C s 186 0.422347 13 C s
  5837. 862 -0.410559 115 H s 872 -0.409939 117 H s
  5838. 962 -0.409973 135 H s 972 -0.410596 137 H s
  5839. 21 0.403286 2 C s 66 0.403390 5 C s
  5840.  
  5841. Vector 193 Occ=0.000000D+00 E= 2.579702D-01
  5842. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.8D+01
  5843. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5844. ----- ------------ --------------- ----- ------------ ---------------
  5845. 862 0.625553 115 H s 872 -0.626292 117 H s
  5846. 962 -0.626291 135 H s 972 0.625546 137 H s
  5847. 707 0.422472 84 H s 727 -0.421762 88 H s
  5848. 747 0.422461 92 H s 767 -0.421775 96 H s
  5849. 812 0.397807 105 H s 827 -0.397277 108 H s
  5850.  
  5851. Vector 194 Occ=0.000000D+00 E= 2.589602D-01
  5852. MO Center= -5.6D-02, 2.6D-02, 3.3D-03, r^2= 4.1D+01
  5853. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5854. ----- ------------ --------------- ----- ------------ ---------------
  5855. 987 0.537205 140 H s 992 0.537067 141 H s
  5856. 1007 0.537081 144 H s 1012 0.537195 145 H s
  5857. 707 0.436675 84 H s 727 0.437202 88 H s
  5858. 747 0.436696 92 H s 767 0.437169 96 H s
  5859. 662 -0.427312 75 H s 667 -0.426875 76 H s
  5860.  
  5861. Vector 195 Occ=0.000000D+00 E= 2.605298D-01
  5862. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 2.9D+01
  5863. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5864. ----- ------------ --------------- ----- ------------ ---------------
  5865. 36 0.563936 3 C s 51 -0.563977 4 C s
  5866. 171 0.564008 12 C s 186 -0.563927 13 C s
  5867. 257 0.465317 18 H s 277 -0.465366 22 H s
  5868. 297 -0.465332 26 H s 317 0.465346 30 H s
  5869. 672 0.460257 77 H s 702 -0.460275 83 H s
  5870.  
  5871. Vector 196 Occ=0.000000D+00 E= 2.615535D-01
  5872. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 4.5D+01
  5873. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5874. ----- ------------ --------------- ----- ------------ ---------------
  5875. 987 0.627827 140 H s 992 -0.627828 141 H s
  5876. 1007 0.627821 144 H s 1012 -0.627839 145 H s
  5877. 662 -0.482992 75 H s 667 0.483019 76 H s
  5878. 692 -0.483001 81 H s 697 0.483000 82 H s
  5879. 457 0.453933 51 C px 562 0.453938 58 C px
  5880.  
  5881. Vector 197 Occ=0.000000D+00 E= 2.720437D-01
  5882. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.6D+01
  5883. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5884. ----- ------------ --------------- ----- ------------ ---------------
  5885. 862 0.594649 115 H s 872 0.594809 117 H s
  5886. 962 -0.594814 135 H s 972 -0.594675 137 H s
  5887. 817 0.580474 106 H s 837 0.583334 110 H s
  5888. 922 -0.583342 127 H s 932 -0.580479 129 H s
  5889. 722 -0.328711 87 H s 742 -0.327880 91 H s
  5890.  
  5891. Vector 198 Occ=0.000000D+00 E= 2.726174D-01
  5892. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 4.1D+01
  5893. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5894. ----- ------------ --------------- ----- ------------ ---------------
  5895. 817 0.520599 106 H s 932 -0.520603 129 H s
  5896. 837 -0.517434 110 H s 922 0.517455 127 H s
  5897. 822 -0.489236 107 H s 832 0.488676 109 H s
  5898. 917 -0.488676 126 H s 937 0.489258 130 H s
  5899. 52 -0.427709 4 C px 172 -0.427718 12 C px
  5900.  
  5901. Vector 199 Occ=0.000000D+00 E= 2.728051D-01
  5902. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.7D+01
  5903. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5904. ----- ------------ --------------- ----- ------------ ---------------
  5905. 977 0.553716 138 H s 982 -0.553732 139 H s
  5906. 997 0.553752 142 H s 1002 -0.553743 143 H s
  5907. 822 0.421634 107 H s 832 0.421654 109 H s
  5908. 917 -0.421660 126 H s 937 -0.421666 130 H s
  5909. 272 -0.372857 21 H s 292 0.372919 25 H s
  5910.  
  5911. Vector 200 Occ=0.000000D+00 E= 2.745944D-01
  5912. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.9D+01
  5913. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5914. ----- ------------ --------------- ----- ------------ ---------------
  5915. 662 0.623843 75 H s 667 -0.623937 76 H s
  5916. 692 -0.623919 81 H s 697 0.623858 82 H s
  5917. 817 0.436395 106 H s 837 -0.436582 110 H s
  5918. 922 -0.436552 127 H s 932 0.436406 129 H s
  5919. 717 0.412831 86 H s 737 -0.412727 90 H s
  5920.  
  5921. Vector 201 Occ=0.000000D+00 E= 2.759886D-01
  5922. MO Center= -5.6D-02, 2.7D-02, 3.5D-03, r^2= 3.9D+01
  5923. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5924. ----- ------------ --------------- ----- ------------ ---------------
  5925. 6 0.529699 1 C s 126 0.529496 9 C s
  5926. 141 -0.529692 10 C s 1021 -0.529492 146 C s
  5927. 602 -0.518939 63 H s 607 -0.518960 64 H s
  5928. 632 0.518761 69 H s 637 0.519146 70 H s
  5929. 807 0.455032 104 H s 852 -0.455158 113 H s
  5930.  
  5931. Vector 202 Occ=0.000000D+00 E= 2.762181D-01
  5932. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.3D+01
  5933. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5934. ----- ------------ --------------- ----- ------------ ---------------
  5935. 822 0.536647 107 H s 937 0.536575 130 H s
  5936. 657 0.438390 74 H s 687 0.438393 80 H s
  5937. 842 0.402134 111 H s 897 0.402075 122 H s
  5938. 612 -0.388491 65 H s 642 -0.388497 71 H s
  5939. 37 0.384315 3 C px 187 -0.384245 13 C px
  5940.  
  5941. Vector 203 Occ=0.000000D+00 E= 2.762266D-01
  5942. MO Center= -5.6D-02, 2.5D-02, 3.5D-03, r^2= 4.2D+01
  5943. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5944. ----- ------------ --------------- ----- ------------ ---------------
  5945. 832 0.490171 109 H s 917 0.490027 126 H s
  5946. 277 -0.443141 22 H s 317 -0.443020 30 H s
  5947. 837 -0.444930 110 H s 922 -0.444822 127 H s
  5948. 52 -0.385760 4 C px 172 0.385641 12 C px
  5949. 257 0.380309 18 H s 297 0.380228 26 H s
  5950.  
  5951. Vector 204 Occ=0.000000D+00 E= 2.787247D-01
  5952. MO Center= -5.7D-02, 2.6D-02, 3.1D-03, r^2= 3.8D+01
  5953. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5954. ----- ------------ --------------- ----- ------------ ---------------
  5955. 792 0.595601 101 H s 882 -0.595592 119 H s
  5956. 892 -0.595520 121 H s 1047 0.595593 150 H s
  5957. 807 0.380675 104 H s 852 0.380648 113 H s
  5958. 907 -0.380848 124 H s 952 -0.380583 133 H s
  5959. 797 -0.340343 102 H s 847 -0.340402 112 H s
  5960.  
  5961. Vector 205 Occ=0.000000D+00 E= 2.791758D-01
  5962. MO Center= -5.6D-02, 2.6D-02, 3.9D-03, r^2= 4.3D+01
  5963. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5964. ----- ------------ --------------- ----- ------------ ---------------
  5965. 977 0.588987 138 H s 982 -0.591599 139 H s
  5966. 997 -0.591387 142 H s 1002 0.588798 143 H s
  5967. 602 0.449824 63 H s 607 -0.449943 64 H s
  5968. 632 -0.449768 69 H s 637 0.449608 70 H s
  5969. 587 -0.433342 60 H s 592 0.432713 61 H s
  5970.  
  5971. Vector 206 Occ=0.000000D+00 E= 2.793077D-01
  5972. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 4.8D+01
  5973. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5974. ----- ------------ --------------- ----- ------------ ---------------
  5975. 977 0.611094 138 H s 982 0.608337 139 H s
  5976. 997 0.608364 142 H s 1002 0.611036 143 H s
  5977. 411 -0.507574 48 C s 426 -0.508345 49 C s
  5978. 501 -0.508366 54 C s 516 -0.507552 55 C s
  5979. 812 -0.507740 105 H s 827 -0.507355 108 H s
  5980.  
  5981. Vector 207 Occ=0.000000D+00 E= 2.820258D-01
  5982. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.7D+01
  5983. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5984. ----- ------------ --------------- ----- ------------ ---------------
  5985. 662 0.582248 75 H s 667 0.581917 76 H s
  5986. 692 -0.581915 81 H s 697 -0.582229 82 H s
  5987. 717 -0.532400 86 H s 737 0.532148 90 H s
  5988. 757 0.532410 94 H s 777 -0.532149 98 H s
  5989. 472 -0.526539 52 C px 547 -0.526531 57 C px
  5990.  
  5991. Vector 208 Occ=0.000000D+00 E= 2.853508D-01
  5992. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 4.3D+01
  5993. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5994. ----- ------------ --------------- ----- ------------ ---------------
  5995. 807 0.614775 104 H s 852 -0.614036 113 H s
  5996. 907 -0.614026 124 H s 952 0.614723 133 H s
  5997. 802 -0.552050 103 H s 842 0.551905 111 H s
  5998. 897 0.551933 122 H s 947 -0.552060 132 H s
  5999. 22 0.397429 2 C px 202 -0.397405 14 C px
  6000.  
  6001. Vector 209 Occ=0.000000D+00 E= 2.863560D-01
  6002. MO Center= -5.6D-02, 2.5D-02, 3.5D-03, r^2= 4.1D+01
  6003. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6004. ----- ------------ --------------- ----- ------------ ---------------
  6005. 977 0.674788 138 H s 982 0.675171 139 H s
  6006. 997 -0.675212 142 H s 1002 -0.674740 143 H s
  6007. 414 -0.388077 48 C pz 429 -0.386395 49 C pz
  6008. 504 -0.386422 54 C pz 519 -0.388042 55 C pz
  6009. 817 0.380596 106 H s 837 -0.380425 110 H s
  6010.  
  6011. Vector 210 Occ=0.000000D+00 E= 2.878072D-01
  6012. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 4.0D+01
  6013. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6014. ----- ------------ --------------- ----- ------------ ---------------
  6015. 792 0.506253 101 H s 892 0.506264 121 H s
  6016. 882 -0.500434 119 H s 1047 -0.500416 150 H s
  6017. 852 -0.466505 113 H s 907 -0.466416 124 H s
  6018. 977 0.465198 138 H s 982 -0.464932 139 H s
  6019. 997 -0.464974 142 H s 1002 0.465234 143 H s
  6020.  
  6021. Vector 211 Occ=0.000000D+00 E= 2.878382D-01
  6022. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 5.1D+01
  6023. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6024. ----- ------------ --------------- ----- ------------ ---------------
  6025. 807 0.862149 104 H s 952 0.862251 133 H s
  6026. 852 0.848861 113 H s 907 0.848940 124 H s
  6027. 812 0.447328 105 H s 827 0.449121 108 H s
  6028. 912 0.448845 125 H s 927 0.447081 128 H s
  6029. 22 0.428746 2 C px 202 -0.428834 14 C px
  6030.  
  6031. Vector 212 Occ=0.000000D+00 E= 2.881918D-01
  6032. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.8D+01
  6033. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6034. ----- ------------ --------------- ----- ------------ ---------------
  6035. 812 0.492330 105 H s 827 0.491975 108 H s
  6036. 912 -0.492223 125 H s 927 -0.492564 128 H s
  6037. 987 -0.452492 140 H s 992 0.453238 141 H s
  6038. 1007 -0.453059 144 H s 1012 0.452593 145 H s
  6039. 342 -0.411312 35 H s 357 -0.410559 38 H s
  6040.  
  6041. Vector 213 Occ=0.000000D+00 E= 2.909784D-01
  6042. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 4.9D+01
  6043. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6044. ----- ------------ --------------- ----- ------------ ---------------
  6045. 807 0.883524 104 H s 852 0.883431 113 H s
  6046. 907 -0.883444 124 H s 952 -0.883525 133 H s
  6047. 22 0.464857 2 C px 202 0.464862 14 C px
  6048. 67 -0.428485 5 C px 157 -0.428496 11 C px
  6049. 802 -0.419048 103 H s 842 -0.418983 111 H s
  6050.  
  6051. Vector 214 Occ=0.000000D+00 E= 2.952356D-01
  6052. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.7D+01
  6053. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6054. ----- ------------ --------------- ----- ------------ ---------------
  6055. 662 0.501903 75 H s 667 0.501894 76 H s
  6056. 692 0.501904 81 H s 697 0.501898 82 H s
  6057. 717 -0.417035 86 H s 737 -0.417125 90 H s
  6058. 757 -0.417040 94 H s 777 -0.417127 98 H s
  6059. 472 -0.389687 52 C px 547 0.389693 57 C px
  6060.  
  6061. Vector 215 Occ=0.000000D+00 E= 2.983511D-01
  6062. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.5D+01
  6063. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6064. ----- ------------ --------------- ----- ------------ ---------------
  6065. 657 0.478280 74 H s 687 -0.478265 80 H s
  6066. 672 0.470689 77 H s 702 -0.470716 83 H s
  6067. 812 -0.427809 105 H s 827 0.428049 108 H s
  6068. 912 -0.428026 125 H s 927 0.427813 128 H s
  6069. 817 0.411078 106 H s 837 -0.410880 110 H s
  6070.  
  6071. Vector 216 Occ=0.000000D+00 E= 2.994267D-01
  6072. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.7D+01
  6073. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6074. ----- ------------ --------------- ----- ------------ ---------------
  6075. 802 -0.432641 103 H s 842 -0.432439 111 H s
  6076. 897 0.432437 122 H s 947 0.432627 132 H s
  6077. 717 0.428267 86 H s 737 0.428004 90 H s
  6078. 757 -0.428267 94 H s 777 -0.427999 98 H s
  6079. 817 0.419440 106 H s 837 0.419802 110 H s
  6080.  
  6081. Vector 217 Occ=0.000000D+00 E= 3.003532D-01
  6082. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.4D+01
  6083. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6084. ----- ------------ --------------- ----- ------------ ---------------
  6085. 817 0.440716 106 H s 837 0.440818 110 H s
  6086. 922 0.440841 127 H s 932 0.440639 129 H s
  6087. 862 -0.400762 115 H s 872 -0.400596 117 H s
  6088. 962 -0.400562 135 H s 972 -0.400766 137 H s
  6089. 587 -0.371533 60 H s 592 -0.371152 61 H s
  6090.  
  6091. Vector 218 Occ=0.000000D+00 E= 3.026583D-01
  6092. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.4D+01
  6093. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6094. ----- ------------ --------------- ----- ------------ ---------------
  6095. 807 0.464281 104 H s 852 -0.464366 113 H s
  6096. 907 0.464390 124 H s 952 -0.464302 133 H s
  6097. 862 0.459341 115 H s 872 -0.459363 117 H s
  6098. 962 0.459318 135 H s 972 -0.459354 137 H s
  6099. 612 -0.403257 65 H s 642 0.403253 71 H s
  6100.  
  6101. Vector 219 Occ=0.000000D+00 E= 3.034220D-01
  6102. MO Center= -5.6D-02, 2.6D-02, 3.3D-03, r^2= 4.7D+01
  6103. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6104. ----- ------------ --------------- ----- ------------ ---------------
  6105. 977 0.722974 138 H s 982 0.723172 139 H s
  6106. 997 0.723136 142 H s 1002 0.723129 143 H s
  6107. 411 -0.458270 48 C s 426 -0.458377 49 C s
  6108. 501 -0.458376 54 C s 516 -0.458355 55 C s
  6109. 807 -0.417616 104 H s 852 -0.417814 113 H s
  6110.  
  6111. Vector 220 Occ=0.000000D+00 E= 3.050563D-01
  6112. MO Center= -5.6D-02, 2.7D-02, 3.7D-03, r^2= 3.9D+01
  6113. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6114. ----- ------------ --------------- ----- ------------ ---------------
  6115. 612 0.587887 65 H s 642 -0.587895 71 H s
  6116. 987 -0.503082 140 H s 992 -0.503809 141 H s
  6117. 1007 0.503522 144 H s 1012 0.503387 145 H s
  6118. 812 -0.490526 105 H s 827 0.490342 108 H s
  6119. 912 -0.490474 125 H s 927 0.490591 128 H s
  6120.  
  6121. Vector 221 Occ=0.000000D+00 E= 3.052919D-01
  6122. MO Center= -6.2D-02, 2.5D-02, 2.3D-03, r^2= 4.5D+01
  6123. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6124. ----- ------------ --------------- ----- ------------ ---------------
  6125. 987 0.723957 140 H s 992 -0.723548 141 H s
  6126. 1007 -0.725058 144 H s 1012 0.725018 145 H s
  6127. 411 0.437414 48 C s 426 -0.437545 49 C s
  6128. 501 -0.439064 54 C s 516 0.439006 55 C s
  6129. 587 -0.391482 60 H s 592 0.391634 61 H s
  6130.  
  6131. Vector 222 Occ=0.000000D+00 E= 3.053463D-01
  6132. MO Center= -5.1D-02, 2.5D-02, 4.6D-03, r^2= 4.7D+01
  6133. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6134. ----- ------------ --------------- ----- ------------ ---------------
  6135. 977 0.687544 138 H s 982 -0.687590 139 H s
  6136. 997 0.686737 142 H s 1002 -0.686490 143 H s
  6137. 262 -0.449520 19 H s 282 -0.448453 23 H s
  6138. 302 0.448584 27 H s 322 0.449322 31 H s
  6139. 812 0.415336 105 H s 827 0.416751 108 H s
  6140.  
  6141. Vector 223 Occ=0.000000D+00 E= 3.110988D-01
  6142. MO Center= -5.7D-02, 2.6D-02, 4.5D-03, r^2= 3.5D+01
  6143. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6144. ----- ------------ --------------- ----- ------------ ---------------
  6145. 807 0.515044 104 H s 852 -0.514798 113 H s
  6146. 907 -0.514710 124 H s 952 0.515166 133 H s
  6147. 802 -0.436027 103 H s 842 0.435506 111 H s
  6148. 897 0.436028 122 H s 947 -0.435492 132 H s
  6149. 267 0.402676 20 H s 287 -0.402512 24 H s
  6150.  
  6151. Vector 224 Occ=0.000000D+00 E= 3.112008D-01
  6152. MO Center= -5.6D-02, 2.6D-02, 1.8D-03, r^2= 3.7D+01
  6153. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6154. ----- ------------ --------------- ----- ------------ ---------------
  6155. 81 -0.500698 6 C s 96 -0.500087 7 C s
  6156. 216 0.500453 15 C s 231 0.500468 16 C s
  6157. 802 -0.500861 103 H s 842 -0.501305 111 H s
  6158. 897 0.500905 122 H s 947 0.501281 132 H s
  6159. 817 -0.481144 106 H s 837 -0.481660 110 H s
  6160.  
  6161. Vector 225 Occ=0.000000D+00 E= 3.119091D-01
  6162. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.4D+01
  6163. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6164. ----- ------------ --------------- ----- ------------ ---------------
  6165. 837 -0.613086 110 H s 922 -0.613016 127 H s
  6166. 672 0.607306 77 H s 702 0.607290 83 H s
  6167. 817 -0.599809 106 H s 932 -0.599781 129 H s
  6168. 51 0.546525 4 C s 171 0.546429 12 C s
  6169. 262 0.548065 19 H s 282 0.548259 23 H s
  6170.  
  6171. Vector 226 Occ=0.000000D+00 E= 3.119803D-01
  6172. MO Center= -5.6D-02, 2.6D-02, 4.1D-03, r^2= 3.8D+01
  6173. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6174. ----- ------------ --------------- ----- ------------ ---------------
  6175. 872 -0.765793 117 H s 962 -0.765717 135 H s
  6176. 862 0.754260 115 H s 972 0.754390 137 H s
  6177. 812 -0.489541 105 H s 817 0.491317 106 H s
  6178. 827 0.489702 108 H s 912 0.489746 125 H s
  6179. 927 -0.489528 128 H s 932 0.491214 129 H s
  6180.  
  6181. Vector 227 Occ=0.000000D+00 E= 3.162812D-01
  6182. MO Center= -5.6D-02, 2.8D-02, 3.6D-03, r^2= 3.8D+01
  6183. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6184. ----- ------------ --------------- ----- ------------ ---------------
  6185. 411 0.597396 48 C s 426 0.597460 49 C s
  6186. 501 -0.597201 54 C s 516 -0.597634 55 C s
  6187. 262 0.513968 19 H s 282 -0.514013 23 H s
  6188. 302 -0.514230 27 H s 322 0.514335 31 H s
  6189. 977 -0.496316 138 H s 982 -0.496436 139 H s
  6190.  
  6191. Vector 228 Occ=0.000000D+00 E= 3.168264D-01
  6192. MO Center= -5.7D-02, 2.4D-02, 3.2D-03, r^2= 4.3D+01
  6193. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6194. ----- ------------ --------------- ----- ------------ ---------------
  6195. 812 -0.565044 105 H s 827 0.564823 108 H s
  6196. 912 0.564666 125 H s 927 -0.564918 128 H s
  6197. 262 0.530206 19 H s 282 -0.530371 23 H s
  6198. 302 0.529888 27 H s 322 -0.530070 31 H s
  6199. 411 0.469024 48 C s 426 -0.468744 49 C s
  6200.  
  6201. Vector 229 Occ=0.000000D+00 E= 3.176463D-01
  6202. MO Center= -5.6D-02, 2.6D-02, 3.9D-03, r^2= 3.7D+01
  6203. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6204. ----- ------------ --------------- ----- ------------ ---------------
  6205. 411 0.545273 48 C s 426 -0.545532 49 C s
  6206. 501 0.545393 54 C s 516 -0.545150 55 C s
  6207. 862 -0.546302 115 H s 872 -0.546673 117 H s
  6208. 962 0.546657 135 H s 972 0.546330 137 H s
  6209. 347 -0.410317 36 H s 362 -0.410527 39 H s
  6210.  
  6211. Vector 230 Occ=0.000000D+00 E= 3.193613D-01
  6212. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.9D+01
  6213. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6214. ----- ------------ --------------- ----- ------------ ---------------
  6215. 332 0.487596 33 H s 367 -0.487641 40 H s
  6216. 387 0.487541 44 H s 987 -0.488321 140 H s
  6217. 992 -0.488326 141 H s 1007 0.488310 144 H s
  6218. 1012 0.488349 145 H s 1037 -0.487576 148 H s
  6219. 807 0.438034 104 H s 852 -0.438028 113 H s
  6220.  
  6221. Vector 231 Occ=0.000000D+00 E= 3.214395D-01
  6222. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.1D+01
  6223. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6224. ----- ------------ --------------- ----- ------------ ---------------
  6225. 332 -0.513188 33 H s 367 -0.513168 40 H s
  6226. 387 -0.513096 44 H s 1037 -0.513083 148 H s
  6227. 257 0.509576 18 H s 277 0.509606 22 H s
  6228. 297 0.509534 26 H s 317 0.509606 30 H s
  6229. 612 0.470573 65 H s 642 0.470566 71 H s
  6230.  
  6231. Vector 232 Occ=0.000000D+00 E= 3.255206D-01
  6232. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.9D+01
  6233. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6234. ----- ------------ --------------- ----- ------------ ---------------
  6235. 411 0.690682 48 C s 426 0.690542 49 C s
  6236. 501 -0.690558 54 C s 516 -0.690675 55 C s
  6237. 707 -0.621343 84 H s 727 0.621254 88 H s
  6238. 747 0.621310 92 H s 767 -0.621236 96 H s
  6239. 812 0.560175 105 H s 827 -0.560124 108 H s
  6240.  
  6241. Vector 233 Occ=0.000000D+00 E= 3.293280D-01
  6242. MO Center= -5.6D-02, 2.6D-02, 3.2D-03, r^2= 3.9D+01
  6243. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6244. ----- ------------ --------------- ----- ------------ ---------------
  6245. 411 0.659014 48 C s 426 -0.658971 49 C s
  6246. 501 -0.659051 54 C s 516 0.659141 55 C s
  6247. 347 0.581891 36 H s 362 -0.581611 39 H s
  6248. 382 0.581653 43 H s 402 -0.581812 47 H s
  6249. 114 0.494733 8 C pz 249 -0.494715 17 C pz
  6250.  
  6251. Vector 234 Occ=0.000000D+00 E= 3.309368D-01
  6252. MO Center= -5.7D-02, 2.6D-02, 3.8D-03, r^2= 3.4D+01
  6253. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6254. ----- ------------ --------------- ----- ------------ ---------------
  6255. 111 0.795135 8 C s 246 -0.795111 17 C s
  6256. 347 -0.548920 36 H s 362 -0.549180 39 H s
  6257. 382 0.549155 43 H s 402 0.548876 47 H s
  6258. 257 -0.503834 18 H s 277 -0.503809 22 H s
  6259. 297 0.503820 26 H s 317 0.503898 30 H s
  6260.  
  6261. Vector 235 Occ=0.000000D+00 E= 3.311853D-01
  6262. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.7D+01
  6263. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6264. ----- ------------ --------------- ----- ------------ ---------------
  6265. 792 0.682723 101 H s 797 -0.679674 102 H s
  6266. 847 -0.679629 112 H s 882 0.682757 119 H s
  6267. 892 0.682726 121 H s 902 -0.679601 123 H s
  6268. 942 -0.679561 131 H s 1047 0.682699 150 H s
  6269. 6 -0.468909 1 C s 126 -0.468984 9 C s
  6270.  
  6271. Vector 236 Occ=0.000000D+00 E= 3.321857D-01
  6272. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.4D+01
  6273. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6274. ----- ------------ --------------- ----- ------------ ---------------
  6275. 792 0.733630 101 H s 882 0.733450 119 H s
  6276. 892 -0.733678 121 H s 1047 -0.733473 150 H s
  6277. 797 -0.569598 102 H s 847 0.570101 112 H s
  6278. 902 -0.570056 123 H s 942 0.569584 131 H s
  6279. 7 0.368143 1 C px 142 0.368170 10 C px
  6280.  
  6281. Vector 237 Occ=0.000000D+00 E= 3.359416D-01
  6282. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.7D+01
  6283. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6284. ----- ------------ --------------- ----- ------------ ---------------
  6285. 822 0.529288 107 H s 832 0.529354 109 H s
  6286. 917 0.529365 126 H s 937 0.529334 130 H s
  6287. 36 -0.479614 3 C s 51 -0.479689 4 C s
  6288. 171 -0.479707 12 C s 186 -0.479620 13 C s
  6289. 411 0.436132 48 C s 426 0.436257 49 C s
  6290.  
  6291. Vector 238 Occ=0.000000D+00 E= 3.382488D-01
  6292. MO Center= -5.6D-02, 2.6D-02, 3.2D-03, r^2= 3.8D+01
  6293. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6294. ----- ------------ --------------- ----- ------------ ---------------
  6295. 797 0.643073 102 H s 847 -0.643121 112 H s
  6296. 902 -0.643062 123 H s 942 0.643143 131 H s
  6297. 6 -0.557500 1 C s 126 0.557469 9 C s
  6298. 141 -0.557582 10 C s 1021 0.557575 146 C s
  6299. 792 0.551975 101 H s 882 -0.552022 119 H s
  6300.  
  6301. Vector 239 Occ=0.000000D+00 E= 3.386713D-01
  6302. MO Center= -5.7D-02, 2.6D-02, 3.7D-03, r^2= 3.9D+01
  6303. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6304. ----- ------------ --------------- ----- ------------ ---------------
  6305. 797 -0.609092 102 H s 847 -0.608991 112 H s
  6306. 902 0.609070 123 H s 942 0.608989 131 H s
  6307. 6 0.557593 1 C s 126 -0.557551 9 C s
  6308. 141 -0.557524 10 C s 1021 0.557491 146 C s
  6309. 792 -0.504668 101 H s 882 0.504596 119 H s
  6310.  
  6311. Vector 240 Occ=0.000000D+00 E= 3.397206D-01
  6312. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.9D+01
  6313. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6314. ----- ------------ --------------- ----- ------------ ---------------
  6315. 707 0.620706 84 H s 727 0.620901 88 H s
  6316. 747 0.620686 92 H s 767 0.620890 96 H s
  6317. 812 -0.438475 105 H s 827 -0.438639 108 H s
  6318. 912 -0.438642 125 H s 927 -0.438470 128 H s
  6319. 414 -0.350226 48 C pz 429 -0.351605 49 C pz
  6320.  
  6321. Vector 241 Occ=0.000000D+00 E= 3.456553D-01
  6322. MO Center= -5.6D-02, 2.6D-02, 3.3D-03, r^2= 4.3D+01
  6323. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6324. ----- ------------ --------------- ----- ------------ ---------------
  6325. 707 0.668694 84 H s 727 0.668946 88 H s
  6326. 747 -0.668678 92 H s 767 -0.668953 96 H s
  6327. 662 0.500782 75 H s 667 -0.500900 76 H s
  6328. 692 0.501104 81 H s 697 -0.500984 82 H s
  6329. 812 -0.487805 105 H s 827 -0.487786 108 H s
  6330.  
  6331. Vector 242 Occ=0.000000D+00 E= 3.458989D-01
  6332. MO Center= -5.6D-02, 2.6D-02, 3.7D-03, r^2= 3.8D+01
  6333. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6334. ----- ------------ --------------- ----- ------------ ---------------
  6335. 857 0.648946 114 H s 867 -0.648858 116 H s
  6336. 957 -0.648961 134 H s 967 0.648986 136 H s
  6337. 602 0.594285 63 H s 607 -0.594510 64 H s
  6338. 632 -0.594473 69 H s 637 0.594426 70 H s
  6339. 257 -0.566994 18 H s 277 0.566887 22 H s
  6340.  
  6341. Vector 243 Occ=0.000000D+00 E= 3.468354D-01
  6342. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.6D+01
  6343. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6344. ----- ------------ --------------- ----- ------------ ---------------
  6345. 822 0.565857 107 H s 832 -0.566273 109 H s
  6346. 917 0.566369 126 H s 937 -0.565965 130 H s
  6347. 657 -0.446352 74 H s 687 0.446374 80 H s
  6348. 787 -0.435497 100 H s 877 -0.435085 118 H s
  6349. 887 0.435409 120 H s 1042 0.435169 149 H s
  6350.  
  6351. Vector 244 Occ=0.000000D+00 E= 3.495859D-01
  6352. MO Center= -6.2D-02, 2.6D-02, 2.1D-03, r^2= 3.1D+01
  6353. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6354. ----- ------------ --------------- ----- ------------ ---------------
  6355. 597 0.703536 62 H s 627 -0.700907 68 H s
  6356. 802 -0.486972 103 H s 842 0.485379 111 H s
  6357. 897 -0.486902 122 H s 947 0.485365 132 H s
  6358. 672 -0.462812 77 H s 702 0.462483 83 H s
  6359. 441 -0.445668 50 C s 612 0.447145 65 H s
  6360.  
  6361. Vector 245 Occ=0.000000D+00 E= 3.496943D-01
  6362. MO Center= -5.1D-02, 2.6D-02, 5.0D-03, r^2= 2.9D+01
  6363. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6364. ----- ------------ --------------- ----- ------------ ---------------
  6365. 597 1.086496 62 H s 627 1.088228 68 H s
  6366. 441 -0.692425 50 C s 531 -0.693505 56 C s
  6367. 802 -0.649456 103 H s 842 -0.650417 111 H s
  6368. 897 -0.649223 122 H s 947 -0.650663 132 H s
  6369. 111 0.603109 8 C s 246 0.603111 17 C s
  6370.  
  6371. Vector 246 Occ=0.000000D+00 E= 3.517830D-01
  6372. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.5D+01
  6373. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6374. ----- ------------ --------------- ----- ------------ ---------------
  6375. 787 0.685170 100 H s 877 -0.685116 118 H s
  6376. 887 0.685214 120 H s 1042 -0.685126 149 H s
  6377. 822 0.569564 107 H s 832 -0.569752 109 H s
  6378. 917 -0.569717 126 H s 937 0.569602 130 H s
  6379. 267 -0.433921 20 H s 287 0.433628 24 H s
  6380.  
  6381. Vector 247 Occ=0.000000D+00 E= 3.550792D-01
  6382. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 3.9D+01
  6383. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6384. ----- ------------ --------------- ----- ------------ ---------------
  6385. 857 0.649568 114 H s 867 0.649490 116 H s
  6386. 957 -0.649494 134 H s 967 -0.649569 136 H s
  6387. 602 -0.594882 63 H s 607 0.595002 64 H s
  6388. 632 -0.594982 69 H s 637 0.594912 70 H s
  6389. 81 -0.587785 6 C s 96 -0.587436 7 C s
  6390.  
  6391. Vector 248 Occ=0.000000D+00 E= 3.561716D-01
  6392. MO Center= -5.6D-02, 2.6D-02, 3.4D-03, r^2= 3.7D+01
  6393. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6394. ----- ------------ --------------- ----- ------------ ---------------
  6395. 662 0.485292 75 H s 667 0.485305 76 H s
  6396. 692 -0.485278 81 H s 697 -0.485231 82 H s
  6397. 647 -0.452467 72 H s 652 -0.452439 73 H s
  6398. 677 0.452410 78 H s 682 0.452419 79 H s
  6399. 822 0.441386 107 H s 832 -0.441093 109 H s
  6400.  
  6401. Vector 249 Occ=0.000000D+00 E= 3.593069D-01
  6402. MO Center= -5.7D-02, 2.6D-02, 3.5D-03, r^2= 3.4D+01
  6403. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6404. ----- ------------ --------------- ----- ------------ ---------------
  6405. 81 0.538511 6 C s 96 0.538470 7 C s
  6406. 216 0.538502 15 C s 231 0.538454 16 C s
  6407. 257 0.469607 18 H s 277 0.469651 22 H s
  6408. 297 0.469580 26 H s 317 0.469569 30 H s
  6409. 441 -0.446179 50 C s 531 -0.446158 56 C s
  6410.  
  6411. Vector 250 Occ=0.000000D+00 E= 3.605515D-01
  6412. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 4.1D+01
  6413. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6414. ----- ------------ --------------- ----- ------------ ---------------
  6415. 456 0.829136 51 C s 471 0.826746 52 C s
  6416. 546 0.827096 57 C s 561 0.828819 58 C s
  6417. 647 0.655190 72 H s 652 0.653365 73 H s
  6418. 677 0.653547 78 H s 682 0.655039 79 H s
  6419. 441 0.609956 50 C s 531 0.609950 56 C s
  6420.  
  6421. Vector 251 Occ=0.000000D+00 E= 3.606457D-01
  6422. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 3.4D+01
  6423. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6424. ----- ------------ --------------- ----- ------------ ---------------
  6425. 787 0.650566 100 H s 877 -0.650619 118 H s
  6426. 887 -0.650689 120 H s 1042 0.650325 149 H s
  6427. 822 0.513641 107 H s 832 0.513744 109 H s
  6428. 917 -0.513326 126 H s 937 -0.513200 130 H s
  6429. 712 -0.402805 85 H s 732 -0.402747 89 H s
  6430.  
  6431. Vector 252 Occ=0.000000D+00 E= 3.613486D-01
  6432. MO Center= -5.6D-02, 2.7D-02, 3.4D-03, r^2= 3.8D+01
  6433. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6434. ----- ------------ --------------- ----- ------------ ---------------
  6435. 456 0.799615 51 C s 471 -0.801920 52 C s
  6436. 546 -0.801736 57 C s 561 0.799922 58 C s
  6437. 647 0.669205 72 H s 652 -0.670981 73 H s
  6438. 677 -0.670884 78 H s 682 0.669411 79 H s
  6439. 272 0.545283 21 H s 292 -0.545214 25 H s
  6440.  
  6441. Vector 253 Occ=0.000000D+00 E= 3.623311D-01
  6442. MO Center= -5.6D-02, 2.5D-02, 3.6D-03, r^2= 3.4D+01
  6443. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6444. ----- ------------ --------------- ----- ------------ ---------------
  6445. 456 0.708898 51 C s 471 0.708191 52 C s
  6446. 546 -0.708534 57 C s 561 -0.708559 58 C s
  6447. 597 -0.539300 62 H s 627 0.539333 68 H s
  6448. 441 0.494624 50 C s 531 -0.494578 56 C s
  6449. 272 -0.441687 21 H s 292 -0.441945 25 H s
  6450.  
  6451. Vector 254 Occ=0.000000D+00 E= 3.671533D-01
  6452. MO Center= -5.6D-02, 2.7D-02, 3.5D-03, r^2= 3.3D+01
  6453. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6454. ----- ------------ --------------- ----- ------------ ---------------
  6455. 262 0.594910 19 H s 282 -0.594672 23 H s
  6456. 302 0.594997 27 H s 322 -0.594788 31 H s
  6457. 707 -0.522089 84 H s 727 0.522125 88 H s
  6458. 747 -0.522185 92 H s 767 0.522185 96 H s
  6459. 347 -0.516393 36 H s 362 0.516414 39 H s
  6460.  
  6461. Vector 255 Occ=0.000000D+00 E= 3.680756D-01
  6462. MO Center= -5.6D-02, 2.5D-02, 3.3D-03, r^2= 3.1D+01
  6463. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6464. ----- ------------ --------------- ----- ------------ ---------------
  6465. 347 0.601624 36 H s 362 -0.601390 39 H s
  6466. 382 -0.601694 43 H s 402 0.601603 47 H s
  6467. 441 -0.562634 50 C s 531 0.562674 56 C s
  6468. 262 0.539201 19 H s 282 -0.538189 23 H s
  6469. 302 -0.539121 27 H s 322 0.537901 31 H s
  6470.  
  6471. Vector 256 Occ=0.000000D+00 E= 3.684763D-01
  6472. MO Center= -5.6D-02, 2.6D-02, 3.6D-03, r^2= 4.2D+01
  6473. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6474. ----- ------------ --------------- ----- ------------ ---------------
  6475. 456 0.891596 51 C s 471 -0.890382 52 C s
  6476. 546 0.890383 57 C s 561 -0.891570 58 C s
  6477. 411 -0.626729 48 C s 426 0.626708 49 C s
  6478. 501 -0.626691 54 C s 516 0.626697 55 C s
  6479. 647 0.602653 72 H s 652 -0.601991 73 H s
  6480.  
  6481. Vector 257 Occ=0.000000D+00 E= 3.724641D-01
  6482. MO Center= -5.6D-02, 2.6D-02, 3.7D-03, r^2= 3.3D+01
  6483. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6484. ----- ------------ --------------- ----- ------------ ---------------
  6485. 272 0.596779 21 H s 292 0.596288 25 H s
  6486. 312 0.596680 29 H s 1032 0.596350 147 H s
  6487. 9 0.414541 1 C pz 129 0.413887 9 C pz
  6488. 144 -0.414489 10 C pz 1024 -0.413872 146 C pz
  6489. 787 -0.398807 100 H s 877 -0.398942 118 H s
  6490.  
  6491. Vector 258 Occ=0.000000D+00 E= 3.757976D-01
  6492. MO Center= -5.7D-02, 2.6D-02, 3.9D-03, r^2= 3.2D+01
  6493. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6494. ----- ------------ --------------- ----- ------------ ---------------
  6495. 262 0.562249 19 H s 282 0.560608 23 H s
  6496. 302 0.562094 27 H s 322 0.560723 31 H s
  6497. 347 -0.530141 36 H s 382 -0.530205 43 H s
  6498. 362 -0.525222 39 H s 402 -0.525115 47 H s
  6499. 111 0.517115 8 C s 246 0.517139 17 C s
  6500.  
  6501. Vector 259 Occ=0.000000D+00 E= 3.758789D-01
  6502. MO Center= -6.0D-02, 2.7D-02, 4.2D-03, r^2= 3.8D+01
  6503. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6504. ----- ------------ --------------- ----- ------------ ---------------
  6505. 337 0.715017 34 H s 372 0.714391 41 H s
  6506. 352 -0.710424 37 H s 392 -0.711274 45 H s
  6507. 292 -0.563677 25 H s 1032 -0.562696 147 H s
  6508. 272 0.554303 21 H s 312 0.553198 29 H s
  6509. 456 -0.547149 51 C s 561 -0.547262 58 C s
  6510.  
  6511. Vector 260 Occ=0.000000D+00 E= 3.765363D-01
  6512. MO Center= -5.3D-02, 2.5D-02, 2.7D-03, r^2= 3.6D+01
  6513. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6514. ----- ------------ --------------- ----- ------------ ---------------
  6515. 272 0.742945 21 H s 292 -0.741262 25 H s
  6516. 312 -0.743956 29 H s 1032 0.741964 147 H s
  6517. 352 0.510907 37 H s 337 0.507300 34 H s
  6518. 372 -0.508251 41 H s 392 -0.509832 45 H s
  6519. 617 0.448332 66 H s 587 0.445982 60 H s
  6520.  
  6521. Vector 261 Occ=0.000000D+00 E= 3.769351D-01
  6522. MO Center= -5.6D-02, 2.5D-02, 3.1D-03, r^2= 3.7D+01
  6523. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6524. ----- ------------ --------------- ----- ------------ ---------------
  6525. 337 0.686198 34 H s 352 -0.684337 37 H s
  6526. 372 -0.686168 41 H s 392 0.684190 45 H s
  6527. 292 -0.512339 25 H s 1032 0.512459 147 H s
  6528. 272 -0.509507 21 H s 312 0.509817 29 H s
  6529. 456 -0.469927 51 C s 471 -0.469914 52 C s
  6530.  
  6531. Vector 262 Occ=0.000000D+00 E= 3.846889D-01
  6532. MO Center= -5.5D-02, 2.6D-02, 3.4D-03, r^2= 2.8D+01
  6533. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6534. ----- ------------ --------------- ----- ------------ ---------------
  6535. 441 0.782009 50 C s 531 0.782427 56 C s
  6536. 342 0.656289 35 H s 357 0.656043 38 H s
  6537. 377 0.656014 42 H s 397 0.656233 46 H s
  6538. 612 0.562260 65 H s 642 0.562141 71 H s
  6539. 6 -0.485015 1 C s 126 -0.484928 9 C s
  6540.  
  6541. Vector 263 Occ=0.000000D+00 E= 3.858731D-01
  6542. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.9D+01
  6543. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6544. ----- ------------ --------------- ----- ------------ ---------------
  6545. 722 0.627156 87 H s 742 -0.627131 91 H s
  6546. 762 0.627105 95 H s 782 -0.627111 99 H s
  6547. 81 0.578336 6 C s 96 -0.578283 7 C s
  6548. 216 -0.578188 15 C s 231 0.578250 16 C s
  6549. 257 -0.545403 18 H s 277 0.545421 22 H s
  6550.  
  6551. Vector 264 Occ=0.000000D+00 E= 3.859286D-01
  6552. MO Center= -5.7D-02, 2.6D-02, 3.5D-03, r^2= 2.8D+01
  6553. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6554. ----- ------------ --------------- ----- ------------ ---------------
  6555. 441 1.099299 50 C s 531 -1.098966 56 C s
  6556. 342 -0.647832 35 H s 357 0.648271 38 H s
  6557. 377 0.648152 42 H s 397 -0.648013 46 H s
  6558. 712 -0.636735 85 H s 732 0.636405 89 H s
  6559. 752 0.636587 93 H s 772 -0.636632 97 H s
  6560.  
  6561. Vector 265 Occ=0.000000D+00 E= 3.958723D-01
  6562. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.5D+01
  6563. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6564. ----- ------------ --------------- ----- ------------ ---------------
  6565. 342 0.583049 35 H s 357 0.582992 38 H s
  6566. 377 -0.583097 42 H s 397 -0.583056 46 H s
  6567. 113 0.547707 8 C py 248 0.547695 17 C py
  6568. 267 0.538237 20 H s 287 0.538963 24 H s
  6569. 307 -0.538234 28 H s 327 -0.538910 32 H s
  6570.  
  6571. Vector 266 Occ=0.000000D+00 E= 3.997660D-01
  6572. MO Center= -5.7D-02, 2.6D-02, 3.6D-03, r^2= 1.7D+01
  6573. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6574. ----- ------------ --------------- ----- ------------ ---------------
  6575. 612 0.871603 65 H s 642 -0.871746 71 H s
  6576. 486 -0.808056 53 C s 576 0.808135 59 C s
  6577. 267 0.782061 20 H s 287 -0.781206 24 H s
  6578. 307 -0.781944 28 H s 327 0.781499 32 H s
  6579. 112 0.585681 8 C px 247 0.585746 17 C px
  6580.  
  6581. Vector 267 Occ=0.000000D+00 E= 4.002906D-01
  6582. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.3D+01
  6583. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6584. ----- ------------ --------------- ----- ------------ ---------------
  6585. 267 0.730396 20 H s 287 -0.732548 24 H s
  6586. 307 0.730294 28 H s 327 -0.732423 32 H s
  6587. 712 -0.606841 85 H s 732 0.607708 89 H s
  6588. 752 -0.606882 93 H s 772 0.607732 97 H s
  6589. 112 0.593496 8 C px 247 -0.593405 17 C px
  6590.  
  6591. Vector 268 Occ=0.000000D+00 E= 4.009268D-01
  6592. MO Center= -5.6D-02, 2.6D-02, 3.3D-03, r^2= 2.3D+01
  6593. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6594. ----- ------------ --------------- ----- ------------ ---------------
  6595. 111 1.267029 8 C s 246 1.267081 17 C s
  6596. 267 -0.794640 20 H s 287 -0.793006 24 H s
  6597. 307 -0.794889 28 H s 327 -0.792807 32 H s
  6598. 717 0.664140 86 H s 737 0.663376 90 H s
  6599. 757 0.664250 94 H s 777 0.663310 98 H s
  6600.  
  6601. Vector 269 Occ=0.000000D+00 E= 4.027039D-01
  6602. MO Center= -5.6D-02, 2.6D-02, 3.3D-03, r^2= 2.2D+01
  6603. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6604. ----- ------------ --------------- ----- ------------ ---------------
  6605. 486 1.290631 53 C s 576 -1.290484 59 C s
  6606. 672 -0.755369 77 H s 702 0.755310 83 H s
  6607. 722 -0.685300 87 H s 742 0.685336 91 H s
  6608. 762 0.685180 95 H s 782 -0.685338 99 H s
  6609. 657 0.586514 74 H s 687 -0.586453 80 H s
  6610.  
  6611. Vector 270 Occ=0.000000D+00 E= 4.052976D-01
  6612. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.5D+01
  6613. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6614. ----- ------------ --------------- ----- ------------ ---------------
  6615. 111 0.993239 8 C s 246 -0.993131 17 C s
  6616. 332 0.613238 33 H s 367 -0.613350 40 H s
  6617. 387 -0.613301 44 H s 1037 0.613163 148 H s
  6618. 722 -0.582064 87 H s 742 -0.582111 91 H s
  6619. 762 0.582256 95 H s 782 0.582321 99 H s
  6620.  
  6621. Vector 271 Occ=0.000000D+00 E= 4.076306D-01
  6622. MO Center= -5.6D-02, 2.6D-02, 3.7D-03, r^2= 2.2D+01
  6623. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6624. ----- ------------ --------------- ----- ------------ ---------------
  6625. 486 1.504663 53 C s 576 1.504822 59 C s
  6626. 657 0.894669 74 H s 687 0.894749 80 H s
  6627. 672 -0.743314 77 H s 702 -0.743387 83 H s
  6628. 441 -0.673179 50 C s 531 -0.673203 56 C s
  6629. 722 -0.655400 87 H s 742 -0.655496 91 H s
  6630.  
  6631. Vector 272 Occ=0.000000D+00 E= 5.702365D-01
  6632. MO Center= -5.6D-02, 2.6D-02, 3.5D-03, r^2= 2.7D+01
  6633. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  6634. ----- ------------ --------------- ----- ------------ ---------------
  6635. 114 0.550949 8 C pz 249 -0.550948 17 C pz
  6636. 127 -0.484058 9 C px 1022 0.484070 146 C px
  6637. 7 0.477772 1 C px 142 -0.477752 10 C px
  6638. 488 -0.357512 53 C py 578 0.357509 59 C py
  6639. 332 -0.288128 33 H s 367 -0.288104 40 H s
  6640.  
  6641.  
  6642. alpha - beta orbital overlaps
  6643. -----------------------------
  6644.  
  6645.  
  6646. alpha 1 2 3 4 5 6 7 8 9 10
  6647. beta 1 2 3 4 5 6 7 8 9 10
  6648. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6649.  
  6650.  
  6651. alpha 11 12 13 14 15 16 17 18 19 20
  6652. beta 11 12 13 14 15 16 17 18 19 20
  6653. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6654.  
  6655.  
  6656. alpha 21 22 23 24 25 26 27 28 29 30
  6657. beta 21 22 23 24 25 26 27 28 29 30
  6658. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6659.  
  6660.  
  6661. alpha 31 32 33 34 35 36 37 38 39 40
  6662. beta 31 32 33 34 35 36 37 38 39 40
  6663. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6664.  
  6665.  
  6666. alpha 41 42 43 44 45 46 47 48 49 50
  6667. beta 41 42 43 44 45 46 47 48 49 50
  6668. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6669.  
  6670.  
  6671. alpha 51 52 53 54 55 56 57 58 59 60
  6672. beta 51 52 53 54 55 56 57 58 59 60
  6673. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6674.  
  6675.  
  6676. alpha 61 62 63 64 65 66 67 68 69 70
  6677. beta 61 62 63 64 65 66 67 68 69 70
  6678. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6679.  
  6680.  
  6681. alpha 71 72 73 74 75 76 77 78 79 80
  6682. beta 71 72 73 74 75 76 77 78 79 80
  6683. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6684.  
  6685.  
  6686. alpha 81 82 83 84 85 86 87 88 89 90
  6687. beta 81 82 83 84 85 86 87 88 89 90
  6688. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6689.  
  6690.  
  6691. alpha 91 92 93 94 95 96 97 98 99 100
  6692. beta 91 92 93 94 95 96 97 98 99 100
  6693. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6694.  
  6695.  
  6696. alpha 101 102 103 104 105 106 107 108 109 110
  6697. beta 101 102 103 104 105 106 107 108 109 110
  6698. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6699.  
  6700.  
  6701. alpha 111 112 113 114 115 116 117 118 119 120
  6702. beta 111 112 113 114 115 116 117 118 119 120
  6703. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6704.  
  6705.  
  6706. alpha 121 122 123 124 125 126 127 128 129 130
  6707. beta 121 122 123 124 125 126 127 128 129 130
  6708. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6709.  
  6710.  
  6711. alpha 131 132 133 134 135 136 137 138 139 140
  6712. beta 131 132 133 134 135 136 137 138 139 140
  6713. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6714.  
  6715.  
  6716. alpha 141 142 143 144 145 146 147 148 149 150
  6717. beta 141 142 143 144 145 146 147 148 149 150
  6718. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6719.  
  6720.  
  6721. alpha 151 152 153 154 155 156 157 158 159 160
  6722. beta 151 152 153 154 155 156 157 158 159 160
  6723. overlap 0.985 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6724.  
  6725.  
  6726. alpha 161 162 163 164 165 166 167 168 169 170
  6727. beta 161 162 163 164 165 166 167 168 169 170
  6728. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6729.  
  6730.  
  6731. alpha 171 172 173 174 175 176 177 178 179 180
  6732. beta 171 172 173 174 175 176 177 178 179 180
  6733. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6734.  
  6735.  
  6736. alpha 181 182 183 184 185 186 187 188 189 190
  6737. beta 181 182 183 184 185 186 187 188 189 190
  6738. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6739.  
  6740.  
  6741. alpha 191 192 193 194 195 196 197 198 199 200
  6742. beta 191 192 193 194 195 196 197 198 199 200
  6743. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6744.  
  6745.  
  6746. alpha 201 202 203 204 205 206 207 208 209 210
  6747. beta 201 202 203 204 205 206 207 208 209 210
  6748. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6749.  
  6750.  
  6751. alpha 211 212 213 214 215 216 217 218 219 220
  6752. beta 211 212 213 214 215 216 217 218 219 220
  6753. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6754.  
  6755.  
  6756. alpha 221 222 223 224 225 226 227 228 229 230
  6757. beta 221 222 223 224 225 226 227 228 229 230
  6758. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6759.  
  6760.  
  6761. alpha 231 232 233 234 235 236 237 238 239 240
  6762. beta 231 232 233 234 235 236 237 238 239 240
  6763. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6764.  
  6765.  
  6766. alpha 241 242 243 244 245 246 247 248 249 250
  6767. beta 241 242 243 244 245 246 247 248 249 250
  6768. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6769.  
  6770.  
  6771. alpha 251 252 253 254 255 256 257 258 259 260
  6772. beta 251 252 253 254 255 256 257 258 259 260
  6773. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6774.  
  6775.  
  6776. alpha 261 262 263 264 265 266 267 268 269 270
  6777. beta 261 262 263 264 265 266 267 268 269 270
  6778. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6779.  
  6780.  
  6781. alpha 271 272 273 274 275 276 277 278 279 280
  6782. beta 271 272 273 274 275 276 277 278 279 280
  6783. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6784.  
  6785.  
  6786. alpha 281 282 283 284 285 286 287 288 289 290
  6787. beta 281 282 283 284 285 286 287 288 289 290
  6788. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6789.  
  6790.  
  6791. alpha 291 292 293 294 295 296 297 298 299 300
  6792. beta 291 292 293 294 295 296 297 298 299 300
  6793. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6794.  
  6795.  
  6796. alpha 301 302 303 304 305 306 307 308 309 310
  6797. beta 301 302 303 304 305 306 307 308 309 310
  6798. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6799.  
  6800.  
  6801. alpha 311 312 313 314 315 316 317 318 319 320
  6802. beta 311 312 313 314 315 316 317 318 319 320
  6803. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6804.  
  6805.  
  6806. alpha 321 322 323 324 325 326 327 328 329 330
  6807. beta 321 322 323 324 325 326 327 328 329 330
  6808. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6809.  
  6810.  
  6811. alpha 331 332 333 334 335 336 337 338 339 340
  6812. beta 331 332 333 334 335 336 337 338 339 340
  6813. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6814.  
  6815.  
  6816. alpha 341 342 343 344 345 346 347 348 349 350
  6817. beta 341 342 343 344 345 346 347 348 349 350
  6818. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6819.  
  6820.  
  6821. alpha 351 352 353 354 355 356 357 358 359 360
  6822. beta 351 352 353 354 355 356 357 358 359 360
  6823. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6824.  
  6825.  
  6826. alpha 361 362 363 364 365 366 367 368 369 370
  6827. beta 361 363 362 364 365 366 367 368 369 370
  6828. overlap 1.000 0.985 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6829.  
  6830.  
  6831. alpha 371 372 373 374 375 376 377 378 379 380
  6832. beta 371 372 373 374 375 376 377 378 379 380
  6833. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6834.  
  6835.  
  6836. alpha 381 382 383 384 385 386 387 388 389 390
  6837. beta 381 382 383 384 385 386 387 388 389 390
  6838. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6839.  
  6840.  
  6841. alpha 391 392 393 394 395 396 397 398 399 400
  6842. beta 391 392 393 394 395 396 397 398 399 400
  6843. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6844.  
  6845.  
  6846. alpha 401 402 403 404 405 406 407 408 409 410
  6847. beta 401 402 403 404 405 406 407 408 409 410
  6848. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6849.  
  6850.  
  6851. alpha 411 412 413 414 415 416 417 418 419 420
  6852. beta 411 412 413 414 415 416 417 418 419 420
  6853. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6854.  
  6855.  
  6856. alpha 421 422 423 424 425 426 427 428 429 430
  6857. beta 421 422 423 424 425 426 427 428 429 430
  6858. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6859.  
  6860.  
  6861. alpha 431 432 433 434 435 436 437 438 439 440
  6862. beta 431 432 433 434 435 436 437 438 439 440
  6863. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6864.  
  6865.  
  6866. alpha 441 442 443 444 445 446 447 448 449 450
  6867. beta 441 442 443 444 445 446 447 448 449 450
  6868. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6869.  
  6870.  
  6871. alpha 451 452 453 454 455 456 457 458 459 460
  6872. beta 451 452 453 454 455 456 457 458 459 460
  6873. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6874.  
  6875.  
  6876. alpha 461 462 463 464 465 466 467 468 469 470
  6877. beta 461 462 463 464 465 466 467 468 469 470
  6878. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6879.  
  6880.  
  6881. alpha 471 472 473 474 475 476 477 478 479 480
  6882. beta 471 472 473 474 475 476 477 478 479 480
  6883. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6884.  
  6885.  
  6886. alpha 481 482 483 484 485 486 487 488 489 490
  6887. beta 481 482 483 484 485 486 487 488 489 490
  6888. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6889.  
  6890.  
  6891. alpha 491 492 493 494 495 496 497 498 499 500
  6892. beta 491 492 493 494 495 496 497 498 499 500
  6893. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6894.  
  6895.  
  6896. alpha 501 502 503 504 505 506 507 508 509 510
  6897. beta 501 502 503 504 505 506 507 508 509 510
  6898. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6899.  
  6900.  
  6901. alpha 511 512 513 514 515 516 517 518 519 520
  6902. beta 511 512 513 514 515 516 517 518 519 520
  6903. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6904.  
  6905.  
  6906. alpha 521 522 523 524 525 526 527 528 529 530
  6907. beta 521 522 523 524 525 526 527 528 529 530
  6908. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6909.  
  6910.  
  6911. alpha 531 532 533 534 535 536 537 538 539 540
  6912. beta 531 532 533 534 535 536 537 538 539 540
  6913. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6914.  
  6915.  
  6916. alpha 541 542 543 544 545 546 547 548 549 550
  6917. beta 541 542 543 544 545 546 547 548 549 550
  6918. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6919.  
  6920.  
  6921. alpha 551 552 553 554 555 556 557 558 559 560
  6922. beta 551 552 553 554 555 556 557 558 559 560
  6923. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6924.  
  6925.  
  6926. alpha 561 562 563 564 565 566 567 568 569 570
  6927. beta 561 562 563 564 565 566 567 568 569 570
  6928. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6929.  
  6930.  
  6931. alpha 571 572 573 574 575 576 577 578 579 580
  6932. beta 571 572 611 612 613 573 574 575 576 577
  6933. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6934.  
  6935.  
  6936. alpha 581 582 583 584 585 586 587 588 589 590
  6937. beta 578 579 580 581 582 583 584 585 586 587
  6938. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6939.  
  6940.  
  6941. alpha 591 592 593 594 595 596 597 598 599 600
  6942. beta 588 589 590 591 592 593 594 595 596 597
  6943. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6944.  
  6945.  
  6946. alpha 601 602 603 604 605 606 607 608 609 610
  6947. beta 598 599 600 601 602 603 604 605 606 607
  6948. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6949.  
  6950.  
  6951. alpha 611 612 613 614 615 616 617 618 619 620
  6952. beta 608 609 610 614 615 616 617 618 619 620
  6953. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6954.  
  6955.  
  6956. alpha 621 622 623 624 625 626 627 628 629 630
  6957. beta 621 622 623 624 625 626 627 628 629 630
  6958. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6959.  
  6960.  
  6961. alpha 631 632 633 634 635 636 637 638 639 640
  6962. beta 631 632 633 634 635 636 637 638 639 640
  6963. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6964.  
  6965.  
  6966. alpha 641 642 643 644 645 646 647 648 649 650
  6967. beta 641 642 643 644 645 646 647 648 649 650
  6968. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6969.  
  6970.  
  6971. alpha 651 652 653 654 655 656 657 658 659 660
  6972. beta 651 652 653 654 655 656 657 658 659 660
  6973. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6974.  
  6975.  
  6976. alpha 661 662 663 664 665 666 667 668 669 670
  6977. beta 661 662 663 664 665 666 667 668 669 670
  6978. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6979.  
  6980.  
  6981. alpha 671 672 673 674 675 676 677 678 679 680
  6982. beta 671 672 673 674 675 676 677 678 679 680
  6983. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6984.  
  6985.  
  6986. alpha 681 682 683 684 685 686 687 688 689 690
  6987. beta 681 682 683 684 685 686 687 688 689 690
  6988. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6989.  
  6990.  
  6991. alpha 691 692 693 694 695 696 697 698 699 700
  6992. beta 691 692 693 694 695 696 697 698 699 700
  6993. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6994.  
  6995.  
  6996. alpha 701 702 703 704 705 706 707 708 709 710
  6997. beta 701 702 703 704 705 706 707 708 709 710
  6998. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  6999.  
  7000.  
  7001. alpha 711 712 713 714 715 716 717 718 719 720
  7002. beta 711 712 713 714 715 716 717 718 719 720
  7003. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7004.  
  7005.  
  7006. alpha 721 722 723 724 725 726 727 728 729 730
  7007. beta 721 722 723 724 725 726 727 728 729 730
  7008. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7009.  
  7010.  
  7011. alpha 731 732 733 734 735 736 737 738 739 740
  7012. beta 731 732 733 734 735 736 737 738 739 740
  7013. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7014.  
  7015.  
  7016. alpha 741 742 743 744 745 746 747 748 749 750
  7017. beta 741 742 743 744 745 746 747 748 749 750
  7018. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7019.  
  7020.  
  7021. alpha 751 752 753 754 755 756 757 758 759 760
  7022. beta 751 752 753 754 755 756 757 758 759 760
  7023. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7024.  
  7025.  
  7026. alpha 761 762 763 764 765 766 767 768 769 770
  7027. beta 761 762 763 764 765 766 767 768 769 770
  7028. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7029.  
  7030.  
  7031. alpha 771 772 773 774 775 776 777 778 779 780
  7032. beta 771 772 773 774 775 776 777 778 779 780
  7033. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7034.  
  7035.  
  7036. alpha 781 782 783 784 785 786 787 788 789 790
  7037. beta 781 782 783 784 785 786 787 788 789 790
  7038. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7039.  
  7040.  
  7041. alpha 791 792 793 794 795 796 797 798 799 800
  7042. beta 791 792 793 794 795 796 797 798 799 800
  7043. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7044.  
  7045.  
  7046. alpha 801 802 803 804 805 806 807 808 809 810
  7047. beta 801 802 803 804 805 806 807 808 809 810
  7048. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7049.  
  7050.  
  7051. alpha 811 812 813 814 815 816 817 818 819 820
  7052. beta 811 812 813 814 815 816 817 818 819 820
  7053. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7054.  
  7055.  
  7056. alpha 821 822 823 824 825 826 827 828 829 830
  7057. beta 821 822 823 824 825 826 827 828 829 830
  7058. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7059.  
  7060.  
  7061. alpha 831 832 833 834 835 836 837 838 839 840
  7062. beta 831 832 833 834 835 836 837 838 839 840
  7063. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7064.  
  7065.  
  7066. alpha 841 842 843 844 845 846 847 848 849 850
  7067. beta 841 842 843 844 845 846 847 848 849 850
  7068. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7069.  
  7070.  
  7071. alpha 851 852 853 854 855 856 857 858 859 860
  7072. beta 851 852 853 854 855 856 857 858 859 860
  7073. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7074.  
  7075.  
  7076. alpha 861 862 863 864 865 866 867 868 869 870
  7077. beta 861 862 863 864 865 866 867 868 869 870
  7078. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7079.  
  7080.  
  7081. alpha 871 872 873 874 875 876 877 878 879 880
  7082. beta 871 872 873 874 875 876 877 878 879 880
  7083. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7084.  
  7085.  
  7086. alpha 881 882 883 884 885 886 887 888 889 890
  7087. beta 881 882 883 884 885 886 887 888 889 890
  7088. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7089.  
  7090.  
  7091. alpha 891 892 893 894 895 896 897 898 899 900
  7092. beta 891 892 893 894 895 896 897 898 899 900
  7093. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7094.  
  7095.  
  7096. alpha 901 902 903 904 905 906 907 908 909 910
  7097. beta 901 902 903 904 905 906 907 908 909 910
  7098. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7099.  
  7100.  
  7101. alpha 911 912 913 914 915 916 917 918 919 920
  7102. beta 911 912 913 914 915 916 917 918 919 920
  7103. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7104.  
  7105.  
  7106. alpha 921 922 923 924 925 926 927 928 929 930
  7107. beta 921 922 923 924 925 926 927 928 929 930
  7108. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7109.  
  7110.  
  7111. alpha 931 932 933 934 935 936 937 938 939 940
  7112. beta 931 932 933 934 935 936 937 938 939 940
  7113. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7114.  
  7115.  
  7116. alpha 941 942 943 944 945 946 947 948 949 950
  7117. beta 941 942 943 944 945 946 947 948 949 950
  7118. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7119.  
  7120.  
  7121. alpha 951 952 953 954 955 956 957 958 959 960
  7122. beta 951 952 953 954 955 956 957 958 959 960
  7123. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7124.  
  7125.  
  7126. alpha 961 962 963 964 965 966 967 968 969 970
  7127. beta 961 962 963 964 965 966 967 968 969 970
  7128. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7129.  
  7130.  
  7131. alpha 971 972 973 974 975 976 977 978 979 980
  7132. beta 971 972 973 974 975 976 977 978 979 980
  7133. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7134.  
  7135.  
  7136. alpha 981 982 983 984 985 986 987 988 989 990
  7137. beta 981 982 983 984 985 986 987 988 989 990
  7138. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7139.  
  7140.  
  7141. alpha 991 992 993 994 995 996 997 998 999 1000
  7142. beta 991 992 993 994 995 996 997 998 999 1000
  7143. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7144.  
  7145.  
  7146. alpha 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010
  7147. beta 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010
  7148. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7149.  
  7150.  
  7151. alpha 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020
  7152. beta 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020
  7153. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7154.  
  7155.  
  7156. alpha 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030
  7157. beta 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030
  7158. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7159.  
  7160.  
  7161. alpha 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040
  7162. beta 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040
  7163. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7164.  
  7165.  
  7166. alpha 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050
  7167. beta 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050
  7168. overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
  7169.  
  7170.  
  7171. alpha 1051 1052 1053 1054 1055
  7172. beta 1051 1052 1053 1054 1055
  7173. overlap 1.000 1.000 1.000 1.000 1.000
  7174.  
  7175. --------------------------
  7176. Expectation value of S2:
  7177. --------------------------
  7178. <S2> = 0.7500 (Exact = 0.7500)
  7179.  
  7180.  
  7181. center of mass
  7182. --------------
  7183. x = -0.03943639 y = 0.01811754 z = 0.00244055
  7184.  
  7185. moments of inertia (a.u.)
  7186. ------------------
  7187. 39297.442587134305 -0.000000000001 0.000000000005
  7188. -0.000000000001 30185.009717327674 -0.000000000000
  7189. 0.000000000005 -0.000000000000 40638.771210302366
  7190.  
  7191. Multipole analysis of the density
  7192. ---------------------------------
  7193.  
  7194. L x y z total alpha beta nuclear
  7195. - - - - ----- ----- ---- -------
  7196. 0 0 0 0 -0.000000 -151.000000 -150.000000 301.000000
  7197.  
  7198. 1 1 0 0 0.000001 -15.963413 15.963414 -0.000000
  7199. 1 0 1 0 -0.000002 7.333983 -7.333985 0.000000
  7200. 1 0 0 1 -0.000003 0.987750 -0.987752 -0.000000
  7201.  
  7202. 2 2 0 0 -183.385958 -5736.433354 -4716.157714 10269.205110
  7203. 2 1 1 0 0.048831 321.232647 -147.069039 -174.114777
  7204. 2 1 0 1 0.077077 43.313995 -19.757514 -23.479404
  7205. 2 0 2 0 -182.377291 -8026.411302 -7810.308659 15654.342670
  7206. 2 0 1 1 -0.005966 -19.878756 9.097844 10.774947
  7207. 2 0 0 2 -183.161248 -4621.507270 -4616.651312 9054.997334
  7208.  
  7209. NWChem MP2 Semi-direct Energy/Gradient Module
  7210. ---------------------------------------------
  7211.  
  7212.  
  7213. nwpath1
  7214.  
  7215.  
  7216. Basis functions = 1055
  7217. Molecular orbitals = 1055
  7218. Frozen core = 0
  7219. Frozen virtuals = 0
  7220. Active alpha occupied = 151
  7221. Active beta occupied = 150
  7222. Active alpha virtual = 904
  7223. Active beta virtual = 905
  7224. Use MO symmetry = F
  7225. Use skeleton AO sym = F
  7226.  
  7227. AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09
  7228.  
  7229. GA uses MA = F GA memory limited = T
  7230.  
  7231. Available:
  7232. local mem= 2.62D+07
  7233. global mem= 2.57D+07
  7234. local disk= 2.40D+10
  7235. 1 passes of 151: 9622671 5580069 5085048699.
  7236.  
  7237. Semi-direct pass number 1 of 1 for UHF alpha at 1966.2s
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