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Azathoth42
Mar 23rd, 2021
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  1. DFT-D V3
  2. parameters
  3. s6 scaling factor : 1.0000
  4. a1 scaling factor : 0.3946
  5. s8 scaling factor : 3.2822
  6. a2 scaling factor : 4.8516
  7. ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000
  8.  
  9. Edisp/kcal,au: -0.287934425052 -0.000458852665
  10. E6 /kcal : -0.131230759
  11. E8 /kcal : -0.156703666
  12. % E8 : 54.423386739
  13.  
  14. ------------------------- ----------------
  15. Dispersion correction -0.000458853
  16. ------------------------- ----------------
  17.  
  18.  
  19. ------------------------- --------------------
  20. FINAL SINGLE POINT ENERGY -76.360019954407
  21. ------------------------- --------------------
  22.  
  23.  
  24.  
  25. ************************************************************
  26. * Program running with 4 parallel MPI-processes *
  27. * working on a common directory *
  28. ************************************************************
  29. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  30. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  31. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  32. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  33. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  34. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  35. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  36. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  37. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  38. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  39. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  40. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  41. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  42. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  43. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  44. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  45. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  46. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  47. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  48. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  49. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  50. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  51. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  52. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  53. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  54. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  55. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  56. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  57. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  58. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  59. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  60. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  61. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  62. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  63. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  64. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  65. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  66. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  67. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  68. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  69. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  70. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  71. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  72. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  73. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  74. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  75. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  76. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  77. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  78. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  79. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  80. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  81. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  82. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  83. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  84. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  85. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  86. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  87. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  88. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  89. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  90. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  91. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  92. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  93. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  94. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  95. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  96. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  97. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  98. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  99. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  100. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  101. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  102. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  103. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  104. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  105. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  106. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  107. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  108. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  109. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  110. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  111. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  112. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  113. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  114. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  115. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  116. [d30973b93211:00063] Read -1, expected 8192, errno = 1
  117. [d30973b93211:00064] Read -1, expected 8192, errno = 1
  118. [d30973b93211:00064] Read -1, expected 6040, errno = 1
  119. [d30973b93211:00065] Read -1, expected 8192, errno = 1
  120. [d30973b93211:00065] Read -1, expected 6040, errno = 1
  121. [d30973b93211:00065] Read -1, expected 251800, errno = 1
  122. [d30973b93211:00063] Read -1, expected 6040, errno = 1
  123. [d30973b93211:00063] Read -1, expected 251800, errno = 1
  124. [d30973b93211:00064] Read -1, expected 251800, errno = 1
  125. [d30973b93211:00065] Read -1, expected 9804, errno = 1
  126. [d30973b93211:00063] Read -1, expected 9804, errno = 1
  127. [d30973b93211:00064] Read -1, expected 9804, errno = 1
  128. [d30973b93211:00063] Read -1, expected 5186, errno = 1
  129. [d30973b93211:00065] Read -1, expected 5186, errno = 1
  130. [d30973b93211:00064] Read -1, expected 5186, errno = 1
  131. ------------------------------------------------------------------------------
  132. ORCA SCF GRADIENT CALCULATION
  133. ------------------------------------------------------------------------------
  134.  
  135. Gradient of the Kohn-Sham DFT energy:
  136. Kohn-Sham wavefunction type ... UKS
  137. Hartree-Fock exchange scaling ... 0.000
  138. Number of operators ... 2
  139. Number of atoms ... 3
  140. Basis set dimensions ... 24
  141. Integral neglect threshold ... 1.0e-12
  142. Integral primitive cutoff ... 1.0e-14
  143.  
  144. Nuclear repulsion gradient ... done
  145. One Electron Gradient ... done
  146. Pre-screening matrix ... done
  147. RI-J gradient ... done
  148. Exchange-correlation gradient ... done
  149. Dispersion correction ... done
  150.  
  151. ------------------
  152. CARTESIAN GRADIENT
  153. ------------------
  154.  
  155. 1 O : -0.000000000 -0.000000000 -0.017604064
  156. 2 H : -0.004798871 -0.000000000 0.008802032
  157. 3 H : 0.004798871 0.000000000 0.008802032
  158.  
  159. Difference to translation invariance:
  160. : 0.0000000000 0.0000000000 0.0000000000
  161.  
  162. Norm of the cartesian gradient ... 0.0226033835
  163. RMS gradient ... 0.0075344612
  164. MAX gradient ... 0.0176040642
  165.  
  166. -------
  167. TIMINGS
  168. -------
  169.  
  170. Total SCF gradient time ... 0.775 sec
  171.  
  172. One electron gradient .... 0.003 sec ( 0.4%)
  173. Prescreening matrices .... 0.005 sec ( 0.7%)
  174. RI-J Coulomb gradient .... 0.268 sec ( 34.5%)
  175. XC gradient .... 0.219 sec ( 28.3%)
  176. ------------------------------------------------------------------------------
  177. ORCA GEOMETRY RELAXATION STEP
  178. ------------------------------------------------------------------------------
  179.  
  180. Reading the OPT-File .... done
  181. Getting information on internals .... done
  182. Copying old internal coords+grads .... done
  183. Making the new internal coordinates .... (new redundants).... done
  184. Validating the new internal coordinates .... (new redundants).... done
  185. Calculating the B-matrix .... done
  186. Calculating the G,G- and P matrices .... done
  187. Transforming gradient to internals .... done
  188. Projecting the internal gradient .... done
  189. Number of atoms .... 3
  190. Number of internal coordinates .... 3
  191. Current Energy .... -76.360019954 Eh
  192. Current gradient norm .... 0.022603383 Eh/bohr
  193. Maximum allowed component of the step .... 0.300
  194. Current trust radius .... 0.300
  195. Evaluating the initial hessian .... (Almloef) done
  196. Projecting the Hessian .... done
  197. Forming the augmented Hessian .... done
  198. Diagonalizing the augmented Hessian .... done
  199. Last element of RFO vector .... 0.998362715
  200. Lowest eigenvalues of augmented Hessian:
  201. -0.001049359 0.319066901 0.501342000
  202. Length of the computed step .... 0.057294230
  203. The final length of the internal step .... 0.057294230
  204. Converting the step to cartesian space:
  205. Initial RMS(Int)= 0.0330788392
  206. Transforming coordinates:
  207. Iter 0: RMS(Cart)= 0.0179777885 RMS(Int)= 0.0330689071
  208. Iter 1: RMS(Cart)= 0.0003256469 RMS(Int)= 0.0006124030
  209. Iter 2: RMS(Cart)= 0.0000070002 RMS(Int)= 0.0000135494
  210. Iter 3: RMS(Cart)= 0.0000002723 RMS(Int)= 0.0000004982
  211. Iter 4: RMS(Cart)= 0.0000000055 RMS(Int)= 0.0000000112
  212. done
  213. Storing new coordinates .... done
  214.  
  215. .--------------------.
  216. ----------------------|Geometry convergence|-------------------------
  217. Item value Tolerance Converged
  218. ---------------------------------------------------------------------
  219. RMS gradient 0.0105799763 0.0000300000 NO
  220. MAX gradient 0.0182511592 0.0001000000 NO
  221. RMS step 0.0330788392 0.0006000000 NO
  222. MAX step 0.0572006988 0.0010000000 NO
  223. ........................................................
  224. Max(Bonds) 0.0012 Max(Angles) 3.28
  225. Max(Dihed) 0.00 Max(Improp) 0.00
  226. ---------------------------------------------------------------------
  227.  
  228. The optimization has not yet converged - more geometry cycles are needed
  229.  
  230.  
  231. ---------------------------------------------------------------------------
  232. Redundant Internal Coordinates
  233. (Angstroem and degrees)
  234.  
  235. Definition Value dE/dq Step New-Value
  236. ----------------------------------------------------------------------------
  237. 1. B(H 1,O 0) 0.9699 -0.001163 0.0012 0.9711
  238. 2. B(H 2,O 0) 0.9699 -0.001163 0.0012 0.9711
  239. 3. A(H 1,O 0,H 2) 109.48 0.018251 -3.28 106.21
  240. ----------------------------------------------------------------------------
  241.  
  242. *************************************************************
  243. * GEOMETRY OPTIMIZATION CYCLE 2 *
  244. *************************************************************
  245. ---------------------------------
  246. CARTESIAN COORDINATES (ANGSTROEM)
  247. ---------------------------------
  248. O 0.000000 0.000000 0.078036
  249. H -0.776644 0.000000 -0.505018
  250. H 0.776644 0.000000 -0.505018
  251.  
  252. ----------------------------
  253. CARTESIAN COORDINATES (A.U.)
  254. ----------------------------
  255. NO LB ZA FRAG MASS X Y Z
  256. 0 O 8.0000 0 15.999 0.000000 0.000000 0.147467
  257. 1 H 1.0000 0 1.008 -1.467645 0.000000 -0.954346
  258. 2 H 1.0000 0 1.008 1.467645 0.000000 -0.954346
  259.  
  260. --------------------------------
  261. INTERNAL COORDINATES (ANGSTROEM)
  262. --------------------------------
  263. O 0 0 0 0.000000000000 0.00000000 0.00000000
  264. H 1 0 0 0.971148211094 0.00000000 0.00000000
  265. H 1 2 0 0.971148211053 106.20626458 0.00000000
  266.  
  267. ---------------------------
  268. INTERNAL COORDINATES (A.U.)
  269. ---------------------------
  270. O 0 0 0 0.000000000000 0.00000000 0.00000000
  271. H 1 0 0 1.835204154415 0.00000000 0.00000000
  272. H 1 2 0 1.835204154339 106.20626458 0.00000000
  273.  
  274.  
  275.  
  276. ************************************************************
  277. * Program running with 4 parallel MPI-processes *
  278. * working on a common directory *
  279. ************************************************************
  280. One Electron integrals ... done
  281. Pre-screening matrix ... done
  282. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  283. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  284. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  285. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  286. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  287. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  288. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  289. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  290. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  291. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  292. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  293. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  294. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  295. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  296. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  297. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  298. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  299. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  300. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  301. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  302. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  303. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  304. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  305. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  306. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  307. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  308. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  309. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  310. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  311. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  312. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  313. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  314. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  315. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  316. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  317. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  318. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  319. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  320. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  321. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  322. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  323. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  324. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  325. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  326. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  327. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  328. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  329. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  330. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  331. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  332. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  333. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  334. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  335. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  336. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  337. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  338. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  339. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  340. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  341. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  342. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  343. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  344. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  345. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  346. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  347. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  348. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  349. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  350. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  351. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  352. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  353. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  354. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  355. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  356. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  357. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  358. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  359. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  360. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  361. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  362. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  363. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  364. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  365. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  366. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  367. [d30973b93211:00083] Read -1, expected 8192, errno = 1
  368. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  369. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  370. [d30973b93211:00085] Read -1, expected 8192, errno = 1
  371. [d30973b93211:00084] Read -1, expected 8192, errno = 1
  372. [d30973b93211:00085] Read -1, expected 6040, errno = 1
  373. [d30973b93211:00083] Read -1, expected 6040, errno = 1
  374. [d30973b93211:00084] Read -1, expected 6040, errno = 1
  375. [d30973b93211:00084] Read -1, expected 251800, errno = 1
  376. [d30973b93211:00083] Read -1, expected 251800, errno = 1
  377. [d30973b93211:00085] Read -1, expected 251800, errno = 1
  378. [d30973b93211:00084] Read -1, expected 9804, errno = 1
  379. [d30973b93211:00083] Read -1, expected 9804, errno = 1
  380. [d30973b93211:00085] Read -1, expected 9804, errno = 1
  381.  
  382.  
  383. ************************************************************
  384. * Program running with 4 parallel MPI-processes *
  385. * working on a common directory *
  386. ************************************************************
  387. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  388. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  389. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  390. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  391. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  392. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  393. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  394. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  395. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  396. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  397. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  398. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  399. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  400. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  401. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  402. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  403. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  404. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  405. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  406. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  407. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  408. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  409. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  410. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  411. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  412. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  413. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  414. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  415. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  416. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  417. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  418. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  419. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  420. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  421. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  422. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  423. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  424. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  425. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  426. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  427. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  428. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  429. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  430. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  431. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  432. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  433. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  434. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  435. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  436. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  437. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  438. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  439. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  440. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  441. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  442. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  443. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  444. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  445. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  446. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  447. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  448. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  449. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  450. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  451. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  452. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  453. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  454. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  455. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  456. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  457. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  458. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  459. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  460. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  461. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  462. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  463.  
  464. Diagonalization of the overlap matrix:
  465. Smallest eigenvalue ... 3.900e-02
  466. Time for diagonalization ... 0.001 sec
  467. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  468. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  469. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  470. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  471. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  472. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  473. [d30973b93211:00103] Read -1, expected 6040, errno = 1
  474. [d30973b93211:00103] Read -1, expected 251800, errno = 1
  475. [d30973b93211:00103] Read -1, expected 9804, errno = 1
  476. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  477. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  478. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  479. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  480. [d30973b93211:00102] Read -1, expected 6040, errno = 1
  481. [d30973b93211:00102] Read -1, expected 251800, errno = 1
  482. [d30973b93211:00102] Read -1, expected 9804, errno = 1
  483. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  484. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  485. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  486. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  487. [d30973b93211:00101] Read -1, expected 6040, errno = 1
  488. [d30973b93211:00101] Read -1, expected 251800, errno = 1
  489. [d30973b93211:00101] Read -1, expected 9804, errno = 1
  490. Threshold for overlap eigenvalues ... 1.000e-08
  491. Number of eigenvalues below threshold ... 0
  492. Time for construction of square roots ... 0.001 sec
  493. Total time needed ... 0.003 sec
  494.  
  495. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  496. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  497. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  498. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  499. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  500. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  501. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  502. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  503. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  504. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  505. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  506. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  507. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  508. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  509. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  510. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  511. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  512. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  513. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  514. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  515. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  516. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  517. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  518. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  519. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  520. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  521. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  522. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  523. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  524. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  525. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  526. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  527. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  528. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  529. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  530. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  531. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  532. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  533. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  534. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  535. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  536. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  537. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  538. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  539. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  540. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  541. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  542. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  543. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  544. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  545. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  546. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  547. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  548. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  549. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  550. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  551. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  552. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  553. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  554. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  555. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  556. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  557. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  558. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  559. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  560. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  561. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  562. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  563. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  564. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  565. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  566. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  567. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  568. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  569. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  570. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  571. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  572. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  573. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  574. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  575. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  576. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  577. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  578. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  579. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  580. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  581. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  582. [d30973b93211:00101] Read -1, expected 8192, errno = 1
  583. [d30973b93211:00103] Read -1, expected 8192, errno = 1
  584. [d30973b93211:00102] Read -1, expected 8192, errno = 1
  585. [d30973b93211:00101] Read -1, expected 6040, errno = 1
  586. [d30973b93211:00102] Read -1, expected 6040, errno = 1
  587. [d30973b93211:00103] Read -1, expected 6040, errno = 1
  588. [d30973b93211:00102] Read -1, expected 251800, errno = 1
  589. [d30973b93211:00103] Read -1, expected 251800, errno = 1
  590. [d30973b93211:00101] Read -1, expected 251800, errno = 1
  591. [d30973b93211:00103] Read -1, expected 9804, errno = 1
  592. [d30973b93211:00101] Read -1, expected 9804, errno = 1
  593. [d30973b93211:00102] Read -1, expected 9804, errno = 1
  594. [d30973b93211:00103] Read -1, expected 5186, errno = 1
  595. [d30973b93211:00101] Read -1, expected 5186, errno = 1
  596. [d30973b93211:00102] Read -1, expected 5186, errno = 1
  597. -------------------
  598. DFT GRID GENERATION
  599. -------------------
  600.  
  601. General Integration Accuracy IntAcc ... 5.010
  602. Radial Grid Type RadialGrid ... Gauss-Chebyshev
  603. Angular Grid (max. acc.) AngularGrid ... Lebedev-434
  604. Angular grid pruning method GridPruning ... 3 (G Style)
  605. Weight generation scheme WeightScheme... Becke
  606. Basis function cutoff BFCut ... 1.0000e-12
  607. Integration weight cutoff WCut ... 1.0000e-14
  608. Grids for H and He will be reduced by one unit
  609.  
  610. # of grid points (after initial pruning) ... 24226 ( 0.0 sec)
  611. [d30973b93211:00102] Read -1, expected 173056, errno = 1
  612. [d30973b93211:00101] Read -1, expected 173056, errno = 1
  613. [d30973b93211:00103] Read -1, expected 173056, errno = 1
  614. [d30973b93211:00100] Read -1, expected 105584, errno = 1
  615. [d30973b93211:00102] Read -1, expected 105584, errno = 1
  616. [d30973b93211:00103] Read -1, expected 105584, errno = 1
  617. [d30973b93211:00100] Read -1, expected 105584, errno = 1
  618. [d30973b93211:00101] Read -1, expected 105584, errno = 1
  619. [d30973b93211:00103] Read -1, expected 105584, errno = 1
  620. [d30973b93211:00102] Read -1, expected 129792, errno = 1
  621. [d30973b93211:00101] Read -1, expected 129792, errno = 1
  622. [d30973b93211:00103] Read -1, expected 129792, errno = 1
  623. [d30973b93211:00102] Read -1, expected 79184, errno = 1
  624. [d30973b93211:00100] Read -1, expected 79184, errno = 1
  625. [d30973b93211:00103] Read -1, expected 79192, errno = 1
  626. [d30973b93211:00100] Read -1, expected 79192, errno = 1
  627. [d30973b93211:00103] Read -1, expected 79184, errno = 1
  628. [d30973b93211:00101] Read -1, expected 79184, errno = 1
  629. # of grid points (after weights+screening) ... 24014 ( 0.0 sec)
  630. nearest neighbour list constructed ... 0.0 sec
  631. Grid point re-assignment to atoms done ... 0.0 sec
  632. Grid point division into batches done ... 0.3 sec
  633. Reduced shell lists constructed in 0.3 sec
  634. [d30973b93211:00103] Read -1, expected 50000, errno = 1
  635. [d30973b93211:00101] Read -1, expected 50000, errno = 1
  636. [d30973b93211:00102] Read -1, expected 50000, errno = 1
  637. [d30973b93211:00103] Read -1, expected 50000, errno = 1
  638. [d30973b93211:00101] Read -1, expected 50000, errno = 1
  639. [d30973b93211:00102] Read -1, expected 50000, errno = 1
  640. [d30973b93211:00101] Read -1, expected 50000, errno = 1
  641. [d30973b93211:00103] Read -1, expected 50000, errno = 1
  642. [d30973b93211:00102] Read -1, expected 50000, errno = 1
  643. [d30973b93211:00103] Read -1, expected 36588, errno = 1
  644. [d30973b93211:00101] Read -1, expected 36588, errno = 1
  645. [d30973b93211:00102] Read -1, expected 36588, errno = 1
  646. [d30973b93211:00100] Read -1, expected 50000, errno = 1
  647. [d30973b93211:00102] Read -1, expected 50000, errno = 1
  648. [d30973b93211:00103] Read -1, expected 50000, errno = 1
  649. [d30973b93211:00100] Read -1, expected 50000, errno = 1
  650. [d30973b93211:00102] Read -1, expected 50000, errno = 1
  651. [d30973b93211:00103] Read -1, expected 50000, errno = 1
  652. [d30973b93211:00102] Read -1, expected 50000, errno = 1
  653. [d30973b93211:00100] Read -1, expected 50000, errno = 1
  654. [d30973b93211:00103] Read -1, expected 50000, errno = 1
  655. [d30973b93211:00100] Read -1, expected 38484, errno = 1
  656. [d30973b93211:00102] Read -1, expected 38484, errno = 1
  657. [d30973b93211:00103] Read -1, expected 38484, errno = 1
  658. [d30973b93211:00101] Read -1, expected 50000, errno = 1
  659. [d30973b93211:00100] Read -1, expected 50000, errno = 1
  660. [d30973b93211:00103] Read -1, expected 50000, errno = 1
  661. [d30973b93211:00101] Read -1, expected 50000, errno = 1
  662. [d30973b93211:00103] Read -1, expected 50000, errno = 1
  663. [d30973b93211:00100] Read -1, expected 50000, errno = 1
  664. [d30973b93211:00103] Read -1, expected 50000, errno = 1
  665. [d30973b93211:00101] Read -1, expected 50000, errno = 1
  666. [d30973b93211:00100] Read -1, expected 50000, errno = 1
  667. [d30973b93211:00101] Read -1, expected 38574, errno = 1
  668. [d30973b93211:00103] Read -1, expected 38574, errno = 1
  669. [d30973b93211:00100] Read -1, expected 38574, errno = 1
  670. [d30973b93211:00102] Read -1, expected 50000, errno = 1
  671. [d30973b93211:00101] Read -1, expected 50000, errno = 1
  672. [d30973b93211:00100] Read -1, expected 50000, errno = 1
  673. [d30973b93211:00101] Read -1, expected 50000, errno = 1
  674. [d30973b93211:00102] Read -1, expected 50000, errno = 1
  675. [d30973b93211:00100] Read -1, expected 50000, errno = 1
  676. [d30973b93211:00102] Read -1, expected 50000, errno = 1
  677. [d30973b93211:00101] Read -1, expected 50000, errno = 1
  678. [d30973b93211:00100] Read -1, expected 50000, errno = 1
  679. [d30973b93211:00101] Read -1, expected 34302, errno = 1
  680. [d30973b93211:00102] Read -1, expected 34302, errno = 1
  681. [d30973b93211:00100] Read -1, expected 34302, errno = 1
  682.  
  683. Total number of grid points ... 24014
  684. Total number of batches ... 377
  685. Average number of points per batch ... 63
  686. Average number of grid points per atom ... 8005
  687. Average number of shells per batch ... 10.21 (85.07%)
  688. Average number of basis functions per batch ... 20.12 (83.85%)
  689. Average number of large shells per batch ... 9.71 (95.10%)
  690. Average number of large basis fcns per batch ... 19.25 (95.65%)
  691. Maximum spatial batch extension ... 13.72, 16.27, 10.70 au
  692. Average spatial batch extension ... 0.67, 0.74, 0.64 au
  693.  
  694. Time for grid setup = 0.366 sec
  695.  
  696. --------------
  697. SCF ITERATIONS
  698. --------------
  699. ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
  700. *** Starting incremental Fock matrix formation ***
  701. 0 -76.3602182472 0.000000000000 0.00045036 0.00004857 0.0060583 0.9200
  702. 1 -76.3602316333 -0.000013386122 0.00049194 0.00005339 0.0055816 0.9200
  703. ***Turning on DIIS***
  704. 2 -76.3602444009 -0.000012767631 0.00046740 0.00005114 0.0051375 0.9200
  705. 3 -76.3602561274 -0.000011726483 0.00043231 0.00004742 0.0047287 0.9200
  706. 4 -76.3602668746 -0.000010747221 0.00039671 0.00004343 0.0043522 0.9200
  707. 5 -76.3602767210 -0.000009846392 0.00036330 0.00003971 0.0040051 0.9200
  708. 6 -76.3602857469 -0.000009025916 0.00033293 0.00003639 0.0036853 0.9200
  709. 7 -76.3602940323 -0.000008285399 0.00030580 0.00003350 0.0033907 0.9200
  710. 8 -76.3603016482 -0.000007615872 0.00028128 0.00003084 0.0031197 0.9200
  711. 9 -76.3603086449 -0.000006996672 0.00323608 0.00035441 0.0028704 0.0000
  712. 10 -76.3603883372 -0.000079692353 0.00004673 0.00000434 0.0000970 0.0000
  713. 11 -76.3603883417 -0.000000004510 0.00002841 0.00000263 0.0000874 0.0000
  714. 12 -76.3603883484 -0.000000006683 0.00000547 0.00000050 0.0000183 0.0000
  715. 13 -76.3603883487 -0.000000000312 0.00000077 0.00000007 0.0000019 0.0000
  716. 14 -76.3603883487 -0.000000000004 0.00000028 0.00000002 0.0000003 0.0000
  717. **** Energy Check signals convergence ****
  718.  
  719. *****************************************************
  720. * SUCCESS *
  721. * SCF CONVERGED AFTER 15 CYCLES *
  722. *****************************************************
  723.  
  724. Total Energy : -76.36038835 Eh -2077.87180 eV
  725. Last Energy change ... -9.0949e-13 Tolerance : 1.0000e-09
  726. Last MAX-Density change ... 1.1522e-07 Tolerance : 1.0000e-08
  727. **** THE GBW FILE WAS UPDATED (test_calc.gbw) ****
  728. **** DENSITY FILE WAS UPDATED (test_calc.scfp) ****
  729. **** ENERGY FILE WAS UPDATED (test_calc.en.tmp) ****
  730. ----------------------
  731. UHF SPIN CONTAMINATION
  732. ----------------------
  733.  
  734. Warning: in a DFT calculation there is little theoretical justification to
  735. calculate <S**2> as in Hartree-Fock theory. We will do it anyways
  736. but you should keep in mind that the values have only limited relevance
  737.  
  738. Expectation value of <S**2> : 0.000000
  739. Ideal value S*(S+1) for S=0.0 : 0.000000
  740. Deviation : 0.000000
  741.  
  742. **** THE GBW FILE WAS UPDATED (test_calc.gbw) ****
  743. **** DENSITY FILE WAS UPDATED (test_calc.scfp) ****
  744. Total SCF time: 0 days 0 hours 0 min 3 sec
  745.  
  746.  
  747. -------------------------------------------------------------------------------
  748. DFT DISPERSION CORRECTION
  749.  
  750. DFTD3 V3.1 Rev 1
  751. USING Becke-Johnson damping
  752. -------------------------------------------------------------------------------
  753. ------------------------- ----------------
  754. Dispersion correction -0.000458952
  755. ------------------------- ----------------
  756.  
  757.  
  758. ------------------------- --------------------
  759. FINAL SINGLE POINT ENERGY -76.360847300541
  760. ------------------------- --------------------
  761.  
  762.  
  763.  
  764. ************************************************************
  765. * Program running with 4 parallel MPI-processes *
  766. * working on a common directory *
  767. ************************************************************
  768. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  769. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  770. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  771. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  772. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  773. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  774. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  775. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  776. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  777. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  778. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  779. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  780. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  781. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  782. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  783. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  784. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  785. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  786. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  787. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  788. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  789. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  790. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  791. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  792. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  793. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  794. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  795. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  796. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  797. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  798. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  799. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  800. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  801. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  802. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  803. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  804. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  805. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  806. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  807. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  808. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  809. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  810. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  811. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  812. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  813. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  814. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  815. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  816. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  817. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  818. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  819. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  820. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  821. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  822. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  823. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  824. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  825. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  826. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  827. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  828. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  829. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  830. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  831. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  832. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  833. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  834. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  835. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  836. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  837. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  838. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  839. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  840. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  841. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  842. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  843. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  844. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  845. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  846. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  847. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  848. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  849. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  850. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  851. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  852. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  853. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  854. [d30973b93211:00121] Read -1, expected 8192, errno = 1
  855. [d30973b93211:00121] Read -1, expected 6040, errno = 1
  856. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  857. [d30973b93211:00120] Read -1, expected 8192, errno = 1
  858. [d30973b93211:00120] Read -1, expected 6040, errno = 1
  859. [d30973b93211:00119] Read -1, expected 8192, errno = 1
  860. [d30973b93211:00119] Read -1, expected 6040, errno = 1
  861. [d30973b93211:00121] Read -1, expected 251800, errno = 1
  862. [d30973b93211:00120] Read -1, expected 251800, errno = 1
  863. [d30973b93211:00119] Read -1, expected 251800, errno = 1
  864. [d30973b93211:00121] Read -1, expected 9804, errno = 1
  865. [d30973b93211:00119] Read -1, expected 9804, errno = 1
  866. [d30973b93211:00120] Read -1, expected 9804, errno = 1
  867. [d30973b93211:00121] Read -1, expected 5186, errno = 1
  868. [d30973b93211:00119] Read -1, expected 5186, errno = 1
  869. [d30973b93211:00120] Read -1, expected 5186, errno = 1
  870. ------------------------------------------------------------------------------
  871. ORCA SCF GRADIENT CALCULATION
  872. ------------------------------------------------------------------------------
  873.  
  874. Gradient of the Kohn-Sham DFT energy:
  875. Kohn-Sham wavefunction type ... UKS
  876. Hartree-Fock exchange scaling ... 0.000
  877. Number of operators ... 2
  878. Number of atoms ... 3
  879. Basis set dimensions ... 24
  880. Integral neglect threshold ... 1.0e-12
  881. Integral primitive cutoff ... 1.0e-14
  882.  
  883. Nuclear repulsion gradient ... done
  884. One Electron Gradient ... done
  885. Pre-screening matrix ... done
  886. RI-J gradient ... done
  887. Exchange-correlation gradient ... done
  888. Dispersion correction ... done
  889.  
  890. ------------------
  891. CARTESIAN GRADIENT
  892. ------------------
  893.  
  894. 1 O : 0.000000000 0.000000000 -0.011015698
  895. 2 H : -0.002047824 -0.000000000 0.005507849
  896. 3 H : 0.002047824 0.000000000 0.005507849
  897.  
  898. Difference to translation invariance:
  899. : -0.0000000000 -0.0000000000 -0.0000000000
  900.  
  901. Norm of the cartesian gradient ... 0.0137987532
  902. RMS gradient ... 0.0045995844
  903. MAX gradient ... 0.0110156985
  904.  
  905. -------
  906. TIMINGS
  907. -------
  908.  
  909. Total SCF gradient time ... 0.508 sec
  910.  
  911. One electron gradient .... 0.007 sec ( 1.3%)
  912. Prescreening matrices .... 0.009 sec ( 1.8%)
  913. RI-J Coulomb gradient .... 0.132 sec ( 25.9%)
  914. XC gradient .... 0.125 sec ( 24.6%)
  915. ------------------------------------------------------------------------------
  916. ORCA GEOMETRY RELAXATION STEP
  917. ------------------------------------------------------------------------------
  918.  
  919. Reading the OPT-File .... done
  920. Getting information on internals .... done
  921. Copying old internal coords+grads .... done
  922. Making the new internal coordinates .... (new redundants).... done
  923. Validating the new internal coordinates .... (new redundants).... done
  924. Calculating the B-matrix .... done
  925. Calculating the G,G- and P matrices .... done
  926. Transforming gradient to internals .... done
  927. Projecting the internal gradient .... done
  928. Number of atoms .... 3
  929. Number of internal coordinates .... 3
  930. Current Energy .... -76.360847301 Eh
  931. Current gradient norm .... 0.013798753 Eh/bohr
  932. Maximum allowed component of the step .... 0.300
  933. Current trust radius .... 0.300
  934. Updating the Hessian (BFGS) .... done
  935. Forming the augmented Hessian .... done
  936. Diagonalizing the augmented Hessian .... done
  937. Last element of RFO vector .... 0.997043736
  938. Lowest eigenvalues of augmented Hessian:
  939. -0.000814620 0.136824302 0.501342000
  940. Length of the computed step .... 0.077063938
  941. The final length of the internal step .... 0.077063938
  942. Converting the step to cartesian space:
  943. Initial RMS(Int)= 0.0444928854
  944. Transforming coordinates:
  945. Iter 0: RMS(Cart)= 0.0236086702 RMS(Int)= 0.0444566561
  946. Iter 1: RMS(Cart)= 0.0006113974 RMS(Int)= 0.0010997038
  947. Iter 2: RMS(Cart)= 0.0000154437 RMS(Int)= 0.0000325885
  948. Iter 3: RMS(Cart)= 0.0000009180 RMS(Int)= 0.0000015675
  949. Iter 4: RMS(Cart)= 0.0000000207 RMS(Int)= 0.0000000487
  950. done
  951. Storing new coordinates .... done
  952.  
  953. .--------------------.
  954. ----------------------|Geometry convergence|-------------------------
  955. Item value Tolerance Converged
  956. ---------------------------------------------------------------------
  957. Energy change -0.0008273461 0.0000010000 NO
  958. RMS gradient 0.0061233180 0.0000300000 NO
  959. MAX gradient 0.0103398870 0.0001000000 NO
  960. RMS step 0.0444928854 0.0006000000 NO
  961. MAX step 0.0762778880 0.0010000000 NO
  962. ........................................................
  963. Max(Bonds) 0.0041 Max(Angles) 4.37
  964. Max(Dihed) 0.00 Max(Improp) 0.00
  965. ---------------------------------------------------------------------
  966.  
  967. The optimization has not yet converged - more geometry cycles are needed
  968.  
  969.  
  970. ---------------------------------------------------------------------------
  971. Redundant Internal Coordinates
  972. (Angstroem and degrees)
  973.  
  974. Definition Value dE/dq Step New-Value
  975. ----------------------------------------------------------------------------
  976. 1. B(H 1,O 0) 0.9711 -0.001669 0.0041 0.9753
  977. 2. B(H 2,O 0) 0.9711 -0.001669 0.0041 0.9753
  978. 3. A(H 1,O 0,H 2) 106.21 0.010340 -4.37 101.84
  979. ----------------------------------------------------------------------------
  980.  
  981. *************************************************************
  982. * GEOMETRY OPTIMIZATION CYCLE 3 *
  983. *************************************************************
  984. ---------------------------------
  985. CARTESIAN COORDINATES (ANGSTROEM)
  986. ---------------------------------
  987. O -0.000000 0.000000 0.099222
  988. H -0.757037 0.000000 -0.515611
  989. H 0.757037 0.000000 -0.515611
  990.  
  991. ----------------------------
  992. CARTESIAN COORDINATES (A.U.)
  993. ----------------------------
  994. NO LB ZA FRAG MASS X Y Z
  995. 0 O 8.0000 0 15.999 -0.000000 0.000000 0.187503
  996. 1 H 1.0000 0 1.008 -1.430592 0.000000 -0.974364
  997. 2 H 1.0000 0 1.008 1.430592 0.000000 -0.974364
  998.  
  999. --------------------------------
  1000. INTERNAL COORDINATES (ANGSTROEM)
  1001. --------------------------------
  1002. O 0 0 0 0.000000000000 0.00000000 0.00000000
  1003. H 1 0 0 0.975256317445 0.00000000 0.00000000
  1004. H 1 2 0 0.975256317607 101.83586361 0.00000000
  1005.  
  1006. ---------------------------
  1007. INTERNAL COORDINATES (A.U.)
  1008. ---------------------------
  1009. O 0 0 0 0.000000000000 0.00000000 0.00000000
  1010. H 1 0 0 1.842967350348 0.00000000 0.00000000
  1011. H 1 2 0 1.842967350655 101.83586361 0.00000000
  1012.  
  1013.  
  1014.  
  1015. ************************************************************
  1016. * Program running with 4 parallel MPI-processes *
  1017. * working on a common directory *
  1018. ************************************************************
  1019. One Electron integrals ... done
  1020. Pre-screening matrix ... done
  1021. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1022. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1023. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1024. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1025. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1026. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1027. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1028. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1029. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1030. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1031. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1032. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1033. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1034. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1035. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1036. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1037. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1038. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1039. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1040. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1041. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1042. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1043. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1044. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1045. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1046. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1047. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1048. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1049. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1050. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1051. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1052. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1053. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1054. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1055. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1056. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1057. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1058. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1059. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1060. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1061. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1062. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1063. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1064. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1065. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1066. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1067. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1068. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1069. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1070. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1071. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1072. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1073. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1074. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1075. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1076. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1077. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1078. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1079. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1080. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1081. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1082. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1083. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1084. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1085. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1086. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1087. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1088. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1089. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1090. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1091. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1092. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1093. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1094. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1095. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1096. [d30973b93211:00141] Read -1, expected 8192, errno = 1
  1097. [d30973b93211:00141] Read -1, expected 6040, errno = 1
  1098. [d30973b93211:00141] Read -1, expected 251800, errno = 1
  1099. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1100. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1101. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1102. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1103. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1104. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1105. [d30973b93211:00139] Read -1, expected 8192, errno = 1
  1106. [d30973b93211:00139] Read -1, expected 6040, errno = 1
  1107. [d30973b93211:00139] Read -1, expected 251800, errno = 1
  1108. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1109. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1110. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1111. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1112. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1113. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1114. [d30973b93211:00140] Read -1, expected 8192, errno = 1
  1115. [d30973b93211:00140] Read -1, expected 6040, errno = 1
  1116. [d30973b93211:00140] Read -1, expected 251800, errno = 1
  1117. [d30973b93211:00139] Read -1, expected 9804, errno = 1
  1118. [d30973b93211:00141] Read -1, expected 9804, errno = 1
  1119. [d30973b93211:00140] Read -1, expected 9804, errno = 1
  1120.  
  1121.  
  1122. ************************************************************
  1123. * Program running with 4 parallel MPI-processes *
  1124. * working on a common directory *
  1125. ************************************************************
  1126. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1127. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1128. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1129. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1130. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1131. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1132. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1133. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1134. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1135. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1136. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1137. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1138. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1139. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1140. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1141. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1142. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1143. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1144. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1145. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1146. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1147. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1148. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1149. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1150. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1151. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1152. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1153. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1154. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1155. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1156. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1157. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1158. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1159. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1160. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1161. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1162. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1163. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1164. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1165. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1166. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1167. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1168. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1169. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1170. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1171. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1172. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1173. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1174. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1175. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1176. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1177. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1178. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1179. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1180. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1181. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1182. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1183. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1184. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1185. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1186. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1187. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1188. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1189. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1190. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1191. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1192. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1193. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1194. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1195. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1196. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1197. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1198. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1199. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1200. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1201. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1202. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1203. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1204. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1205. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1206. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1207. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1208. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1209. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1210. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1211. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1212. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1213. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1214. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1215. [d30973b93211:00157] Read -1, expected 6040, errno = 1
  1216. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1217. [d30973b93211:00159] Read -1, expected 6040, errno = 1
  1218. [d30973b93211:00158] Read -1, expected 6040, errno = 1
  1219. [d30973b93211:00158] Read -1, expected 251800, errno = 1
  1220. [d30973b93211:00157] Read -1, expected 251800, errno = 1
  1221. [d30973b93211:00159] Read -1, expected 251800, errno = 1
  1222. [d30973b93211:00157] Read -1, expected 9804, errno = 1
  1223. [d30973b93211:00158] Read -1, expected 9804, errno = 1
  1224. [d30973b93211:00159] Read -1, expected 9804, errno = 1
  1225.  
  1226. Diagonalization of the overlap matrix:
  1227. Smallest eigenvalue ... 3.831e-02
  1228. Time for diagonalization ... 0.002 sec
  1229. Threshold for overlap eigenvalues ... 1.000e-08
  1230. Number of eigenvalues below threshold ... 0
  1231. Time for construction of square roots ... 0.002 sec
  1232. Total time needed ... 0.005 sec
  1233.  
  1234. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1235. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1236. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1237. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1238. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1239. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1240. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1241. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1242. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1243. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1244. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1245. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1246. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1247. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1248. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1249. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1250. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1251. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1252. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1253. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1254. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1255. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1256. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1257. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1258. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1259. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1260. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1261. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1262. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1263. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1264. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1265. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1266. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1267. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1268. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1269. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1270. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1271. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1272. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1273. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1274. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1275. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1276. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1277. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1278. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1279. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1280. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1281. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1282. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1283. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1284. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1285. [d30973b93211:00157] Read -1, expected 8192, errno = 1
  1286. [d30973b93211:00157] Read -1, expected 6040, errno = 1
  1287. [d30973b93211:00157] Read -1, expected 251800, errno = 1
  1288. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1289. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1290. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1291. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1292. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1293. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1294. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1295. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1296. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1297. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1298. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1299. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1300. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1301. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1302. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1303. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1304. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1305. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1306. [d30973b93211:00158] Read -1, expected 8192, errno = 1
  1307. [d30973b93211:00158] Read -1, expected 6040, errno = 1
  1308. [d30973b93211:00158] Read -1, expected 251800, errno = 1
  1309. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1310. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1311. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1312. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1313. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1314. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1315. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1316. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1317. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1318. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1319. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1320. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1321. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1322. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1323. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1324. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1325. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1326. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1327. [d30973b93211:00159] Read -1, expected 8192, errno = 1
  1328. [d30973b93211:00159] Read -1, expected 6040, errno = 1
  1329. [d30973b93211:00159] Read -1, expected 251800, errno = 1
  1330. [d30973b93211:00157] Read -1, expected 9804, errno = 1
  1331. [d30973b93211:00159] Read -1, expected 9804, errno = 1
  1332. [d30973b93211:00159] Read -1, expected 5186, errno = 1
  1333. [d30973b93211:00158] Read -1, expected 9804, errno = 1
  1334. [d30973b93211:00158] Read -1, expected 5186, errno = 1
  1335. [d30973b93211:00157] Read -1, expected 5186, errno = 1
  1336. -------------------
  1337. DFT GRID GENERATION
  1338. -------------------
  1339.  
  1340. General Integration Accuracy IntAcc ... 5.010
  1341. Radial Grid Type RadialGrid ... Gauss-Chebyshev
  1342. Angular Grid (max. acc.) AngularGrid ... Lebedev-434
  1343. Angular grid pruning method GridPruning ... 3 (G Style)
  1344. Weight generation scheme WeightScheme... Becke
  1345. Basis function cutoff BFCut ... 1.0000e-12
  1346. Integration weight cutoff WCut ... 1.0000e-14
  1347. Grids for H and He will be reduced by one unit
  1348.  
  1349. # of grid points (after initial pruning) ... 24226 ( 0.0 sec)
  1350. [d30973b93211:00157] Read -1, expected 173056, errno = 1
  1351. [d30973b93211:00159] Read -1, expected 173056, errno = 1
  1352. [d30973b93211:00158] Read -1, expected 173056, errno = 1
  1353. [d30973b93211:00156] Read -1, expected 105616, errno = 1
  1354. [d30973b93211:00159] Read -1, expected 105616, errno = 1
  1355. [d30973b93211:00158] Read -1, expected 105616, errno = 1
  1356. [d30973b93211:00159] Read -1, expected 105616, errno = 1
  1357. [d30973b93211:00157] Read -1, expected 105616, errno = 1
  1358. [d30973b93211:00156] Read -1, expected 105616, errno = 1
  1359. [d30973b93211:00159] Read -1, expected 129792, errno = 1
  1360. [d30973b93211:00157] Read -1, expected 129792, errno = 1
  1361. [d30973b93211:00158] Read -1, expected 129792, errno = 1
  1362. [d30973b93211:00156] Read -1, expected 79208, errno = 1
  1363. [d30973b93211:00159] Read -1, expected 79216, errno = 1
  1364. [d30973b93211:00158] Read -1, expected 79208, errno = 1
  1365. [d30973b93211:00157] Read -1, expected 79208, errno = 1
  1366. [d30973b93211:00159] Read -1, expected 79208, errno = 1
  1367. [d30973b93211:00156] Read -1, expected 79216, errno = 1
  1368. # of grid points (after weights+screening) ... 24018 ( 0.1 sec)
  1369. nearest neighbour list constructed ... 0.0 sec
  1370. Grid point re-assignment to atoms done ... 0.0 sec
  1371. Grid point division into batches done ... 0.6 sec
  1372. Reduced shell lists constructed in 0.6 sec
  1373. [d30973b93211:00157] Read -1, expected 50000, errno = 1
  1374. [d30973b93211:00159] Read -1, expected 50000, errno = 1
  1375. [d30973b93211:00158] Read -1, expected 50000, errno = 1
  1376. [d30973b93211:00157] Read -1, expected 50000, errno = 1
  1377. [d30973b93211:00158] Read -1, expected 50000, errno = 1
  1378. [d30973b93211:00159] Read -1, expected 50000, errno = 1
  1379. [d30973b93211:00158] Read -1, expected 50000, errno = 1
  1380. [d30973b93211:00157] Read -1, expected 50000, errno = 1
  1381. [d30973b93211:00159] Read -1, expected 50000, errno = 1
  1382. [d30973b93211:00157] Read -1, expected 34488, errno = 1
  1383. [d30973b93211:00158] Read -1, expected 34488, errno = 1
  1384. [d30973b93211:00159] Read -1, expected 34488, errno = 1
  1385. [d30973b93211:00158] Read -1, expected 50000, errno = 1
  1386. [d30973b93211:00156] Read -1, expected 50000, errno = 1
  1387. [d30973b93211:00159] Read -1, expected 50000, errno = 1
  1388. [d30973b93211:00156] Read -1, expected 50000, errno = 1
  1389. [d30973b93211:00158] Read -1, expected 50000, errno = 1
  1390. [d30973b93211:00159] Read -1, expected 50000, errno = 1
  1391. [d30973b93211:00158] Read -1, expected 50000, errno = 1
  1392. [d30973b93211:00156] Read -1, expected 50000, errno = 1
  1393. [d30973b93211:00159] Read -1, expected 50000, errno = 1
  1394. [d30973b93211:00156] Read -1, expected 37860, errno = 1
  1395. [d30973b93211:00158] Read -1, expected 37860, errno = 1
  1396. [d30973b93211:00159] Read -1, expected 37860, errno = 1
  1397. [d30973b93211:00156] Read -1, expected 50000, errno = 1
  1398. [d30973b93211:00157] Read -1, expected 50000, errno = 1
  1399. [d30973b93211:00159] Read -1, expected 50000, errno = 1
  1400. [d30973b93211:00157] Read -1, expected 50000, errno = 1
  1401. [d30973b93211:00156] Read -1, expected 50000, errno = 1
  1402. [d30973b93211:00159] Read -1, expected 50000, errno = 1
  1403. [d30973b93211:00156] Read -1, expected 50000, errno = 1
  1404. [d30973b93211:00157] Read -1, expected 50000, errno = 1
  1405. [d30973b93211:00159] Read -1, expected 50000, errno = 1
  1406. [d30973b93211:00158] Read -1, expected 50000, errno = 1
  1407. [d30973b93211:00158] Read -1, expected 50000, errno = 1
  1408. [d30973b93211:00158] Read -1, expected 50000, errno = 1
  1409. [d30973b93211:00158] Read -1, expected 38304, errno = 1
  1410. [d30973b93211:00157] Read -1, expected 37326, errno = 1
  1411. [d30973b93211:00157] Read -1, expected 50000, errno = 1
  1412. [d30973b93211:00157] Read -1, expected 50000, errno = 1
  1413. [d30973b93211:00157] Read -1, expected 50000, errno = 1
  1414. [d30973b93211:00157] Read -1, expected 38304, errno = 1
  1415. [d30973b93211:00156] Read -1, expected 37326, errno = 1
  1416. [d30973b93211:00156] Read -1, expected 50000, errno = 1
  1417. [d30973b93211:00156] Read -1, expected 50000, errno = 1
  1418. [d30973b93211:00156] Read -1, expected 50000, errno = 1
  1419. [d30973b93211:00156] Read -1, expected 38304, errno = 1
  1420. [d30973b93211:00159] Read -1, expected 37326, errno = 1
  1421.  
  1422. Total number of grid points ... 24018
  1423. Total number of batches ... 376
  1424. Average number of points per batch ... 63
  1425. Average number of grid points per atom ... 8006
  1426. Average number of shells per batch ... 10.02 (83.51%)
  1427. Average number of basis functions per batch ... 19.75 (82.28%)
  1428. Average number of large shells per batch ... 9.59 (95.69%)
  1429. Average number of large basis fcns per batch ... 19.00 (96.22%)
  1430. Maximum spatial batch extension ... 13.72, 16.27, 10.76 au
  1431. Average spatial batch extension ... 0.71, 0.76, 0.65 au
  1432.  
  1433. Time for grid setup = 0.755 sec
  1434.  
  1435. --------------
  1436. SCF ITERATIONS
  1437. --------------
  1438. ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
  1439. *** Starting incremental Fock matrix formation ***
  1440. 0 -76.3604525269 0.000000000000 0.00060538 0.00006590 0.0080606 0.9200
  1441. 1 -76.3604775450 -0.000025018102 0.00066406 0.00007269 0.0074265 0.9200
  1442. ***Turning on DIIS***
  1443. 2 -76.3605014050 -0.000023860031 0.00063174 0.00006968 0.0068357 0.9200
  1444. 3 -76.3605232720 -0.000021866962 0.00058472 0.00006447 0.0062920 0.9200
  1445. 4 -76.3605432806 -0.000020008654 0.00053691 0.00005887 0.0057911 0.9200
  1446. 5 -76.3605615775 -0.000018296828 0.00049170 0.00005376 0.0053293 0.9200
  1447. 6 -76.3605783283 -0.000016750825 0.00045039 0.00004927 0.0049037 0.9200
  1448. 7 -76.3605937070 -0.000015378767 0.00041339 0.00004542 0.0045118 0.9200
  1449. 8 -76.3606078596 -0.000014152538 0.00038016 0.00004184 0.0041512 0.9200
  1450. 9 -76.3606208627 -0.000013003065 0.00034997 0.00003845 0.0038195 0.9200
  1451. 10 -76.3606328012 -0.000011938594 0.00032213 0.00003532 0.0035143 0.9200
  1452. 11 -76.3606437641 -0.000010962875 0.00029629 0.00003246 0.0032335 0.9200
  1453. 12 -76.3606538364 -0.000010072306 0.00340498 0.00037336 0.0029751 0.0000
  1454. 13 -76.3607688497 -0.000115013261 0.00003251 0.00000289 0.0001054 0.0000
  1455. 14 -76.3607688554 -0.000000005717 0.00002144 0.00000203 0.0000550 0.0000
  1456. 15 -76.3607688575 -0.000000002135 0.00000655 0.00000065 0.0000267 0.0000
  1457. 16 -76.3607688582 -0.000000000653 0.00000104 0.00000010 0.0000038 0.0000
  1458. 17 -76.3607688582 -0.000000000015 0.00000044 0.00000004 0.0000009 0.0000
  1459. **** Energy Check signals convergence ****
  1460.  
  1461. *****************************************************
  1462. * SUCCESS *
  1463. * SCF CONVERGED AFTER 18 CYCLES *
  1464. *****************************************************
  1465.  
  1466. Total Energy : -76.36076886 Eh -2077.88216 eV
  1467. Last Energy change ... 2.5580e-13 Tolerance : 1.0000e-09
  1468. Last MAX-Density change ... 1.5688e-07 Tolerance : 1.0000e-08
  1469. **** THE GBW FILE WAS UPDATED (test_calc.gbw) ****
  1470. **** DENSITY FILE WAS UPDATED (test_calc.scfp) ****
  1471. **** ENERGY FILE WAS UPDATED (test_calc.en.tmp) ****
  1472. ----------------------
  1473. UHF SPIN CONTAMINATION
  1474. ----------------------
  1475.  
  1476. Warning: in a DFT calculation there is little theoretical justification to
  1477. calculate <S**2> as in Hartree-Fock theory. We will do it anyways
  1478. but you should keep in mind that the values have only limited relevance
  1479.  
  1480. Expectation value of <S**2> : 0.000000
  1481. Ideal value S*(S+1) for S=0.0 : 0.000000
  1482. Deviation : 0.000000
  1483.  
  1484. **** THE GBW FILE WAS UPDATED (test_calc.gbw) ****
  1485. **** DENSITY FILE WAS UPDATED (test_calc.scfp) ****
  1486. Total SCF time: 0 days 0 hours 0 min 4 sec
  1487.  
  1488.  
  1489. -------------------------------------------------------------------------------
  1490. DFT DISPERSION CORRECTION
  1491.  
  1492. DFTD3 V3.1 Rev 1
  1493. USING Becke-Johnson damping
  1494. -------------------------------------------------------------------------------
  1495. ------------------------- ----------------
  1496. Dispersion correction -0.000459086
  1497. ------------------------- ----------------
  1498.  
  1499.  
  1500. ------------------------- --------------------
  1501. FINAL SINGLE POINT ENERGY -76.361227944065
  1502. ------------------------- --------------------
  1503.  
  1504.  
  1505.  
  1506. ************************************************************
  1507. * Program running with 4 parallel MPI-processes *
  1508. * working on a common directory *
  1509. ************************************************************
  1510. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1511. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1512. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1513. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1514. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1515. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1516. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1517. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1518. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1519. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1520. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1521. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1522. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1523. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1524. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1525. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1526. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1527. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1528. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1529. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1530. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1531. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1532. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1533. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1534. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1535. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1536. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1537. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1538. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1539. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1540. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1541. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1542. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1543. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1544. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1545. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1546. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1547. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1548. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1549. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1550. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1551. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1552. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1553. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1554. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1555. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1556. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1557. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1558. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1559. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1560. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1561. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1562. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1563. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1564. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1565. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1566. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1567. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1568. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1569. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1570. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1571. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1572. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1573. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1574. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1575. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1576. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1577. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1578. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1579. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1580. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1581. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1582. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1583. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1584. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1585. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1586. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1587. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1588. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1589. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1590. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1591. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1592. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1593. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1594. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1595. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1596. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1597. [d30973b93211:00175] Read -1, expected 8192, errno = 1
  1598. [d30973b93211:00176] Read -1, expected 8192, errno = 1
  1599. [d30973b93211:00177] Read -1, expected 8192, errno = 1
  1600. [d30973b93211:00175] Read -1, expected 6040, errno = 1
  1601. [d30973b93211:00176] Read -1, expected 6040, errno = 1
  1602. [d30973b93211:00177] Read -1, expected 6040, errno = 1
  1603. [d30973b93211:00176] Read -1, expected 251800, errno = 1
  1604. [d30973b93211:00175] Read -1, expected 251800, errno = 1
  1605. [d30973b93211:00177] Read -1, expected 251800, errno = 1
  1606. [d30973b93211:00175] Read -1, expected 9804, errno = 1
  1607. [d30973b93211:00176] Read -1, expected 9804, errno = 1
  1608. [d30973b93211:00177] Read -1, expected 9804, errno = 1
  1609. [d30973b93211:00175] Read -1, expected 5186, errno = 1
  1610. [d30973b93211:00177] Read -1, expected 5186, errno = 1
  1611. [d30973b93211:00176] Read -1, expected 5186, errno = 1
  1612. ------------------------------------------------------------------------------
  1613. ORCA SCF GRADIENT CALCULATION
  1614. ------------------------------------------------------------------------------
  1615.  
  1616. Gradient of the Kohn-Sham DFT energy:
  1617. Kohn-Sham wavefunction type ... UKS
  1618. Hartree-Fock exchange scaling ... 0.000
  1619. Number of operators ... 2
  1620. Number of atoms ... 3
  1621. Basis set dimensions ... 24
  1622. Integral neglect threshold ... 1.0e-12
  1623. Integral primitive cutoff ... 1.0e-14
  1624.  
  1625. Nuclear repulsion gradient ... done
  1626. One Electron Gradient ... done
  1627. Pre-screening matrix ... done
  1628. RI-J gradient ... done
  1629. Exchange-correlation gradient ... done
  1630. Dispersion correction ... done
  1631.  
  1632. ------------------
  1633. CARTESIAN GRADIENT
  1634. ------------------
  1635.  
  1636. 1 O : -0.000000000 -0.000000000 0.000549109
  1637. 2 H : 0.000439316 0.000000000 -0.000274554
  1638. 3 H : -0.000439316 -0.000000000 -0.000274554
  1639.  
  1640. Difference to translation invariance:
  1641. : -0.0000000000 0.0000000000 0.0000000000
  1642.  
  1643. Norm of the cartesian gradient ... 0.0009155751
  1644. RMS gradient ... 0.0003051917
  1645. MAX gradient ... 0.0005491086
  1646.  
  1647. -------
  1648. TIMINGS
  1649. -------
  1650.  
  1651. Total SCF gradient time ... 0.485 sec
  1652.  
  1653. One electron gradient .... 0.005 sec ( 0.9%)
  1654. Prescreening matrices .... 0.005 sec ( 0.9%)
  1655. RI-J Coulomb gradient .... 0.108 sec ( 22.2%)
  1656. XC gradient .... 0.125 sec ( 25.8%)
  1657. ------------------------------------------------------------------------------
  1658. ORCA GEOMETRY RELAXATION STEP
  1659. ------------------------------------------------------------------------------
  1660.  
  1661. Reading the OPT-File .... done
  1662. Getting information on internals .... done
  1663. Copying old internal coords+grads .... done
  1664. Making the new internal coordinates .... (new redundants).... done
  1665. Validating the new internal coordinates .... (new redundants).... done
  1666. Calculating the B-matrix .... done
  1667. Calculating the G,G- and P matrices .... done
  1668. Transforming gradient to internals .... done
  1669. Projecting the internal gradient .... done
  1670. Number of atoms .... 3
  1671. Number of internal coordinates .... 3
  1672. Current Energy .... -76.361227944 Eh
  1673. Current gradient norm .... 0.000915575 Eh/bohr
  1674. Maximum allowed component of the step .... 0.300
  1675. Current trust radius .... 0.300
  1676. Updating the Hessian (BFGS) .... done
  1677. Forming the augmented Hessian .... done
  1678. Diagonalizing the augmented Hessian .... done
  1679. Last element of RFO vector .... 0.999982667
  1680. Lowest eigenvalues of augmented Hessian:
  1681. -0.000005308 0.148216335 0.501342000
  1682. Length of the computed step .... 0.005887844
  1683. The final length of the internal step .... 0.005887844
  1684. Converting the step to cartesian space:
  1685. Initial RMS(Int)= 0.0033993480
  1686. Transforming coordinates:
  1687. Iter 0: RMS(Cart)= 0.0019724170 RMS(Int)= 0.0033993527
  1688. Iter 1: RMS(Cart)= 0.0000032404 RMS(Int)= 0.0000065207
  1689. Iter 2: RMS(Cart)= 0.0000000085 RMS(Int)= 0.0000000147
  1690. done
  1691. Storing new coordinates .... done
  1692.  
  1693. .--------------------.
  1694. ----------------------|Geometry convergence|-------------------------
  1695. Item value Tolerance Converged
  1696. ---------------------------------------------------------------------
  1697. Energy change -0.0003806435 0.0000010000 NO
  1698. RMS gradient 0.0005391889 0.0000300000 NO
  1699. MAX gradient 0.0009032022 0.0001000000 NO
  1700. RMS step 0.0033993480 0.0006000000 NO
  1701. MAX step 0.0058876951 0.0010000000 NO
  1702. ........................................................
  1703. Max(Bonds) 0.0000 Max(Angles) 0.34
  1704. Max(Dihed) 0.00 Max(Improp) 0.00
  1705. ---------------------------------------------------------------------
  1706.  
  1707. The optimization has not yet converged - more geometry cycles are needed
  1708.  
  1709.  
  1710. ---------------------------------------------------------------------------
  1711. Redundant Internal Coordinates
  1712. (Angstroem and degrees)
  1713.  
  1714. Definition Value dE/dq Step New-Value
  1715. ----------------------------------------------------------------------------
  1716. 1. B(H 1,O 0) 0.9753 -0.000168 -0.0000 0.9752
  1717. 2. B(H 2,O 0) 0.9753 -0.000168 -0.0000 0.9752
  1718. 3. A(H 1,O 0,H 2) 101.84 -0.000903 0.34 102.17
  1719. ----------------------------------------------------------------------------
  1720.  
  1721. *************************************************************
  1722. * GEOMETRY OPTIMIZATION CYCLE 4 *
  1723. *************************************************************
  1724. ---------------------------------
  1725. CARTESIAN COORDINATES (ANGSTROEM)
  1726. ---------------------------------
  1727. O 0.000000 0.000000 0.097728
  1728. H -0.758831 0.000000 -0.514864
  1729. H 0.758831 0.000000 -0.514864
  1730.  
  1731. ----------------------------
  1732. CARTESIAN COORDINATES (A.U.)
  1733. ----------------------------
  1734. NO LB ZA FRAG MASS X Y Z
  1735. 0 O 8.0000 0 15.999 0.000000 0.000000 0.184680
  1736. 1 H 1.0000 0 1.008 -1.433983 0.000000 -0.972952
  1737. 2 H 1.0000 0 1.008 1.433983 0.000000 -0.972952
  1738.  
  1739. --------------------------------
  1740. INTERNAL COORDINATES (ANGSTROEM)
  1741. --------------------------------
  1742. O 0 0 0 0.000000000000 0.00000000 0.00000000
  1743. H 1 0 0 0.975240671969 0.00000000 0.00000000
  1744. H 1 2 0 0.975240671904 102.17320369 0.00000000
  1745.  
  1746. ---------------------------
  1747. INTERNAL COORDINATES (A.U.)
  1748. ---------------------------
  1749. O 0 0 0 0.000000000000 0.00000000 0.00000000
  1750. H 1 0 0 1.842937784682 0.00000000 0.00000000
  1751. H 1 2 0 1.842937784559 102.17320369 0.00000000
  1752.  
  1753.  
  1754.  
  1755. ************************************************************
  1756. * Program running with 4 parallel MPI-processes *
  1757. * working on a common directory *
  1758. ************************************************************
  1759. One Electron integrals ... done
  1760. Pre-screening matrix ... done
  1761. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1762. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1763. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1764. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1765. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1766. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1767. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1768. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1769. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1770. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1771. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1772. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1773. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1774. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1775. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1776. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1777. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1778. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1779. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1780. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1781. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1782. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1783. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1784. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1785. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1786. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1787. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1788. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1789. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1790. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1791. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1792. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1793. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1794. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1795. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1796. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1797. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1798. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1799. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1800. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1801. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1802. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1803. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1804. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1805. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1806. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1807. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1808. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1809. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1810. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1811. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1812. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1813. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1814. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1815. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1816. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1817. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1818. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1819. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1820. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1821. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1822. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1823. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1824. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1825. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1826. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1827. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1828. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1829. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1830. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1831. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1832. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1833. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1834. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1835. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1836. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1837. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1838. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1839. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1840. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1841. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1842. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1843. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1844. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1845. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1846. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1847. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1848. [d30973b93211:00195] Read -1, expected 8192, errno = 1
  1849. [d30973b93211:00196] Read -1, expected 8192, errno = 1
  1850. [d30973b93211:00195] Read -1, expected 6040, errno = 1
  1851. [d30973b93211:00197] Read -1, expected 8192, errno = 1
  1852. [d30973b93211:00196] Read -1, expected 6040, errno = 1
  1853. [d30973b93211:00195] Read -1, expected 251800, errno = 1
  1854. [d30973b93211:00197] Read -1, expected 6040, errno = 1
  1855. [d30973b93211:00197] Read -1, expected 251800, errno = 1
  1856. [d30973b93211:00196] Read -1, expected 251800, errno = 1
  1857. [d30973b93211:00195] Read -1, expected 9804, errno = 1
  1858. [d30973b93211:00197] Read -1, expected 9804, errno = 1
  1859. [d30973b93211:00196] Read -1, expected 9804, errno = 1
  1860.  
  1861.  
  1862. ************************************************************
  1863. * Program running with 4 parallel MPI-processes *
  1864. * working on a common directory *
  1865. ************************************************************
  1866. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1867. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1868. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1869. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1870. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1871. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1872. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1873. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1874. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1875. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1876. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1877. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1878. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1879. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1880. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1881. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1882. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1883. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1884. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1885. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1886. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1887. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1888. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1889. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1890. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1891. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1892. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1893. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1894. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1895. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1896. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1897. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1898. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1899. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1900. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1901. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1902. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1903. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1904. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1905. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1906. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1907. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1908. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1909. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1910. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1911. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1912. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1913. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1914. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1915. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1916. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1917. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1918. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1919. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1920. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1921. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1922. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1923. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1924. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1925. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1926. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1927. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1928. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1929. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1930. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1931. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1932. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1933. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1934. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1935. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1936. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1937. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1938. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1939. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1940. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1941. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1942. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1943. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1944. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1945. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1946. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1947. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1948. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1949. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1950. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1951. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1952. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1953. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1954. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1955. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1956. [d30973b93211:00213] Read -1, expected 6040, errno = 1
  1957. [d30973b93211:00214] Read -1, expected 6040, errno = 1
  1958. [d30973b93211:00214] Read -1, expected 251800, errno = 1
  1959. [d30973b93211:00215] Read -1, expected 6040, errno = 1
  1960. [d30973b93211:00215] Read -1, expected 251800, errno = 1
  1961. [d30973b93211:00213] Read -1, expected 251800, errno = 1
  1962. [d30973b93211:00215] Read -1, expected 9804, errno = 1
  1963. [d30973b93211:00213] Read -1, expected 9804, errno = 1
  1964. [d30973b93211:00214] Read -1, expected 9804, errno = 1
  1965.  
  1966. Diagonalization of the overlap matrix:
  1967. Smallest eigenvalue ... 3.838e-02
  1968. Time for diagonalization ... 0.001 sec
  1969. Threshold for overlap eigenvalues ... 1.000e-08
  1970. Number of eigenvalues below threshold ... 0
  1971. Time for construction of square roots ... 0.001 sec
  1972. Total time needed ... 0.002 sec
  1973.  
  1974. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1975. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1976. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1977. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1978. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1979. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1980. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1981. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1982. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1983. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1984. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1985. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1986. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1987. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1988. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1989. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1990. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1991. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1992. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1993. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1994. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1995. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1996. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  1997. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  1998. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  1999. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2000. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2001. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2002. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2003. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2004. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2005. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2006. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2007. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2008. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2009. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2010. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2011. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2012. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2013. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2014. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2015. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2016. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2017. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2018. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2019. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2020. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2021. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2022. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2023. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2024. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2025. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2026. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2027. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2028. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2029. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2030. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2031. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2032. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2033. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2034. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2035. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2036. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2037. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2038. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2039. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2040. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2041. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2042. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2043. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2044. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2045. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2046. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2047. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2048. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2049. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2050. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2051. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2052. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2053. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2054. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2055. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2056. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2057. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2058. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2059. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2060. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2061. [d30973b93211:00213] Read -1, expected 8192, errno = 1
  2062. [d30973b93211:00215] Read -1, expected 8192, errno = 1
  2063. [d30973b93211:00214] Read -1, expected 8192, errno = 1
  2064. [d30973b93211:00213] Read -1, expected 6040, errno = 1
  2065. [d30973b93211:00215] Read -1, expected 6040, errno = 1
  2066. [d30973b93211:00214] Read -1, expected 6040, errno = 1
  2067. [d30973b93211:00215] Read -1, expected 251800, errno = 1
  2068. [d30973b93211:00214] Read -1, expected 251800, errno = 1
  2069. [d30973b93211:00213] Read -1, expected 251800, errno = 1
  2070. [d30973b93211:00215] Read -1, expected 9804, errno = 1
  2071. [d30973b93211:00213] Read -1, expected 9804, errno = 1
  2072. [d30973b93211:00214] Read -1, expected 9804, errno = 1
  2073. [d30973b93211:00215] Read -1, expected 5186, errno = 1
  2074. [d30973b93211:00213] Read -1, expected 5186, errno = 1
  2075. [d30973b93211:00214] Read -1, expected 5186, errno = 1
  2076. -------------------
  2077. DFT GRID GENERATION
  2078. -------------------
  2079.  
  2080. General Integration Accuracy IntAcc ... 5.010
  2081. Radial Grid Type RadialGrid ... Gauss-Chebyshev
  2082. Angular Grid (max. acc.) AngularGrid ... Lebedev-434
  2083. Angular grid pruning method GridPruning ... 3 (G Style)
  2084. Weight generation scheme WeightScheme... Becke
  2085. Basis function cutoff BFCut ... 1.0000e-12
  2086. Integration weight cutoff WCut ... 1.0000e-14
  2087. Grids for H and He will be reduced by one unit
  2088.  
  2089. # of grid points (after initial pruning) ... 24226 ( 0.0 sec)
  2090. [d30973b93211:00213] Read -1, expected 173056, errno = 1
  2091. [d30973b93211:00215] Read -1, expected 173056, errno = 1
  2092. [d30973b93211:00214] Read -1, expected 173056, errno = 1
  2093. [d30973b93211:00212] Read -1, expected 105616, errno = 1
  2094. [d30973b93211:00214] Read -1, expected 105616, errno = 1
  2095. [d30973b93211:00215] Read -1, expected 105616, errno = 1
  2096. [d30973b93211:00212] Read -1, expected 105616, errno = 1
  2097. [d30973b93211:00213] Read -1, expected 105616, errno = 1
  2098. [d30973b93211:00215] Read -1, expected 105616, errno = 1
  2099. [d30973b93211:00213] Read -1, expected 129792, errno = 1
  2100. [d30973b93211:00214] Read -1, expected 129792, errno = 1
  2101. [d30973b93211:00215] Read -1, expected 129792, errno = 1
  2102. [d30973b93211:00214] Read -1, expected 79208, errno = 1
  2103. [d30973b93211:00212] Read -1, expected 79208, errno = 1
  2104. [d30973b93211:00215] Read -1, expected 79216, errno = 1
  2105. [d30973b93211:00213] Read -1, expected 79208, errno = 1
  2106. [d30973b93211:00215] Read -1, expected 79208, errno = 1
  2107. [d30973b93211:00212] Read -1, expected 79216, errno = 1
  2108. # of grid points (after weights+screening) ... 24018 ( 0.0 sec)
  2109. nearest neighbour list constructed ... 0.0 sec
  2110. Grid point re-assignment to atoms done ... 0.0 sec
  2111. Grid point division into batches done ... 0.4 sec
  2112. Reduced shell lists constructed in 0.4 sec
  2113. [d30973b93211:00215] Read -1, expected 50000, errno = 1
  2114. [d30973b93211:00213] Read -1, expected 50000, errno = 1
  2115. [d30973b93211:00214] Read -1, expected 50000, errno = 1
  2116. [d30973b93211:00215] Read -1, expected 50000, errno = 1
  2117. [d30973b93211:00213] Read -1, expected 50000, errno = 1
  2118. [d30973b93211:00214] Read -1, expected 50000, errno = 1
  2119. [d30973b93211:00213] Read -1, expected 50000, errno = 1
  2120. [d30973b93211:00215] Read -1, expected 50000, errno = 1
  2121. [d30973b93211:00214] Read -1, expected 50000, errno = 1
  2122. [d30973b93211:00215] Read -1, expected 34542, errno = 1
  2123. [d30973b93211:00213] Read -1, expected 34542, errno = 1
  2124. [d30973b93211:00214] Read -1, expected 34542, errno = 1
  2125. [d30973b93211:00212] Read -1, expected 50000, errno = 1
  2126. [d30973b93211:00214] Read -1, expected 50000, errno = 1
  2127. [d30973b93211:00215] Read -1, expected 50000, errno = 1
  2128. [d30973b93211:00212] Read -1, expected 50000, errno = 1
  2129. [d30973b93211:00214] Read -1, expected 50000, errno = 1
  2130. [d30973b93211:00215] Read -1, expected 50000, errno = 1
  2131. [d30973b93211:00214] Read -1, expected 50000, errno = 1
  2132. [d30973b93211:00212] Read -1, expected 50000, errno = 1
  2133. [d30973b93211:00215] Read -1, expected 50000, errno = 1
  2134. [d30973b93211:00212] Read -1, expected 37356, errno = 1
  2135. [d30973b93211:00214] Read -1, expected 37356, errno = 1
  2136. [d30973b93211:00215] Read -1, expected 37356, errno = 1
  2137. [d30973b93211:00213] Read -1, expected 50000, errno = 1
  2138. [d30973b93211:00212] Read -1, expected 50000, errno = 1
  2139. [d30973b93211:00215] Read -1, expected 50000, errno = 1
  2140. [d30973b93211:00212] Read -1, expected 50000, errno = 1
  2141. [d30973b93211:00213] Read -1, expected 50000, errno = 1
  2142. [d30973b93211:00215] Read -1, expected 50000, errno = 1
  2143. [d30973b93211:00213] Read -1, expected 50000, errno = 1
  2144. [d30973b93211:00212] Read -1, expected 50000, errno = 1
  2145. [d30973b93211:00215] Read -1, expected 50000, errno = 1
  2146. [d30973b93211:00212] Read -1, expected 37560, errno = 1
  2147. [d30973b93211:00213] Read -1, expected 37560, errno = 1
  2148. [d30973b93211:00215] Read -1, expected 37560, errno = 1
  2149. [d30973b93211:00213] Read -1, expected 50000, errno = 1
  2150. [d30973b93211:00212] Read -1, expected 50000, errno = 1
  2151. [d30973b93211:00214] Read -1, expected 50000, errno = 1
  2152. [d30973b93211:00212] Read -1, expected 50000, errno = 1
  2153. [d30973b93211:00214] Read -1, expected 50000, errno = 1
  2154. [d30973b93211:00213] Read -1, expected 50000, errno = 1
  2155. [d30973b93211:00212] Read -1, expected 50000, errno = 1
  2156. [d30973b93211:00213] Read -1, expected 50000, errno = 1
  2157. [d30973b93211:00214] Read -1, expected 50000, errno = 1
  2158. [d30973b93211:00212] Read -1, expected 38568, errno = 1
  2159. [d30973b93211:00213] Read -1, expected 38568, errno = 1
  2160. [d30973b93211:00214] Read -1, expected 38568, errno = 1
  2161.  
  2162. Total number of grid points ... 24018
  2163. Total number of batches ... 376
  2164. Average number of points per batch ... 63
  2165. Average number of grid points per atom ... 8006
  2166. Average number of shells per batch ... 10.12 (84.30%)
  2167. Average number of basis functions per batch ... 19.91 (82.94%)
  2168. Average number of large shells per batch ... 9.65 (95.42%)
  2169. Average number of large basis fcns per batch ... 19.15 (96.19%)
  2170. Maximum spatial batch extension ... 13.72, 16.27, 10.75 au
  2171. Average spatial batch extension ... 0.71, 0.78, 0.65 au
  2172.  
  2173. Time for grid setup = 0.482 sec
  2174.  
  2175. --------------
  2176. SCF ITERATIONS
  2177. --------------
  2178. ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
  2179. *** Starting incremental Fock matrix formation ***
  2180. 0 -76.3607696098 0.000000000000 0.00004868 0.00000504 0.0006026 0.9200
  2181. 1 -76.3607697514 -0.000000141607 0.00005301 0.00000550 0.0005592 0.9200
  2182. ***Turning on DIIS***
  2183. 2 -76.3607698860 -0.000000134598 0.00062884 0.00006548 0.0005143 0.0000
  2184. 3 -76.3607713907 -0.000001504792 0.00004898 0.00000482 0.0000977 0.0000
  2185. 4 -76.3607713938 -0.000000003052 0.00002816 0.00000273 0.0000983 0.0000
  2186. 5 -76.3607714027 -0.000000008904 0.00000315 0.00000027 0.0000081 0.0000
  2187. 6 -76.3607714028 -0.000000000074 0.00000024 0.00000003 0.0000007 0.0000
  2188. **** Energy Check signals convergence ****
  2189.  
  2190. *****************************************************
  2191. * SUCCESS *
  2192. * SCF CONVERGED AFTER 7 CYCLES *
  2193. *****************************************************
  2194.  
  2195. Total Energy : -76.36077140 Eh -2077.88223 eV
  2196. Last Energy change ... -1.2363e-12 Tolerance : 1.0000e-09
  2197. Last MAX-Density change ... 6.6331e-08 Tolerance : 1.0000e-08
  2198. **** THE GBW FILE WAS UPDATED (test_calc.gbw) ****
  2199. **** DENSITY FILE WAS UPDATED (test_calc.scfp) ****
  2200. **** ENERGY FILE WAS UPDATED (test_calc.en.tmp) ****
  2201. ----------------------
  2202. UHF SPIN CONTAMINATION
  2203. ----------------------
  2204.  
  2205. Warning: in a DFT calculation there is little theoretical justification to
  2206. calculate <S**2> as in Hartree-Fock theory. We will do it anyways
  2207. but you should keep in mind that the values have only limited relevance
  2208.  
  2209. Expectation value of <S**2> : 0.000000
  2210. Ideal value S*(S+1) for S=0.0 : 0.000000
  2211. Deviation : 0.000000
  2212.  
  2213. **** THE GBW FILE WAS UPDATED (test_calc.gbw) ****
  2214. **** DENSITY FILE WAS UPDATED (test_calc.scfp) ****
  2215. Total SCF time: 0 days 0 hours 0 min 2 sec
  2216.  
  2217.  
  2218. -------------------------------------------------------------------------------
  2219. DFT DISPERSION CORRECTION
  2220.  
  2221. DFTD3 V3.1 Rev 1
  2222. USING Becke-Johnson damping
  2223. -------------------------------------------------------------------------------
  2224. ------------------------- ----------------
  2225. Dispersion correction -0.000459077
  2226. ------------------------- ----------------
  2227.  
  2228.  
  2229. ------------------------- --------------------
  2230. FINAL SINGLE POINT ENERGY -76.361230480175
  2231. ------------------------- --------------------
  2232.  
  2233.  
  2234.  
  2235. ************************************************************
  2236. * Program running with 4 parallel MPI-processes *
  2237. * working on a common directory *
  2238. ************************************************************
  2239. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2240. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2241. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2242. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2243. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2244. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2245. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2246. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2247. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2248. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2249. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2250. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2251. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2252. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2253. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2254. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2255. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2256. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2257. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2258. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2259. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2260. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2261. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2262. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2263. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2264. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2265. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2266. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2267. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2268. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2269. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2270. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2271. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2272. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2273. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2274. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2275. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2276. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2277. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2278. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2279. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2280. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2281. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2282. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2283. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2284. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2285. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2286. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2287. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2288. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2289. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2290. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2291. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2292. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2293. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2294. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2295. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2296. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2297. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2298. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2299. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2300. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2301. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2302. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2303. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2304. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2305. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2306. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2307. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2308. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2309. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2310. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2311. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2312. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2313. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2314. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2315. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2316. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2317. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2318. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2319. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2320. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2321. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2322. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2323. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2324. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2325. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2326. [d30973b93211:00233] Read -1, expected 8192, errno = 1
  2327. [d30973b93211:00231] Read -1, expected 8192, errno = 1
  2328. [d30973b93211:00233] Read -1, expected 6040, errno = 1
  2329. [d30973b93211:00232] Read -1, expected 8192, errno = 1
  2330. [d30973b93211:00232] Read -1, expected 6040, errno = 1
  2331. [d30973b93211:00231] Read -1, expected 6040, errno = 1
  2332. [d30973b93211:00233] Read -1, expected 251800, errno = 1
  2333. [d30973b93211:00232] Read -1, expected 251800, errno = 1
  2334. [d30973b93211:00231] Read -1, expected 251800, errno = 1
  2335. [d30973b93211:00233] Read -1, expected 9804, errno = 1
  2336. [d30973b93211:00231] Read -1, expected 9804, errno = 1
  2337. [d30973b93211:00232] Read -1, expected 9804, errno = 1
  2338. [d30973b93211:00233] Read -1, expected 5186, errno = 1
  2339. [d30973b93211:00232] Read -1, expected 5186, errno = 1
  2340. [d30973b93211:00231] Read -1, expected 5186, errno = 1
  2341. ------------------------------------------------------------------------------
  2342. ORCA SCF GRADIENT CALCULATION
  2343. ------------------------------------------------------------------------------
  2344.  
  2345. Gradient of the Kohn-Sham DFT energy:
  2346. Kohn-Sham wavefunction type ... UKS
  2347. Hartree-Fock exchange scaling ... 0.000
  2348. Number of operators ... 2
  2349. Number of atoms ... 3
  2350. Basis set dimensions ... 24
  2351. Integral neglect threshold ... 1.0e-12
  2352. Integral primitive cutoff ... 1.0e-14
  2353.  
  2354. Nuclear repulsion gradient ... done
  2355. One Electron Gradient ... done
  2356. Pre-screening matrix ... done
  2357. RI-J gradient ... done
  2358. Exchange-correlation gradient ... done
  2359. Dispersion correction ... done
  2360.  
  2361. ------------------
  2362. CARTESIAN GRADIENT
  2363. ------------------
  2364.  
  2365. 1 O : 0.000000000 -0.000000000 -0.000023981
  2366. 2 H : -0.000018876 0.000000000 0.000011990
  2367. 3 H : 0.000018876 0.000000000 0.000011990
  2368.  
  2369. Difference to translation invariance:
  2370. : -0.0000000000 0.0000000000 0.0000000000
  2371.  
  2372. Norm of the cartesian gradient ... 0.0000396888
  2373. RMS gradient ... 0.0000132296
  2374. MAX gradient ... 0.0000239807
  2375.  
  2376. -------
  2377. TIMINGS
  2378. -------
  2379.  
  2380. Total SCF gradient time ... 0.587 sec
  2381.  
  2382. One electron gradient .... 0.001 sec ( 0.2%)
  2383. Prescreening matrices .... 0.006 sec ( 1.1%)
  2384. RI-J Coulomb gradient .... 0.146 sec ( 24.9%)
  2385. XC gradient .... 0.139 sec ( 23.7%)
  2386. ------------------------------------------------------------------------------
  2387. ORCA GEOMETRY RELAXATION STEP
  2388. ------------------------------------------------------------------------------
  2389.  
  2390. Reading the OPT-File .... done
  2391. Getting information on internals .... done
  2392. Copying old internal coords+grads .... done
  2393. Making the new internal coordinates .... (new redundants).... done
  2394. Validating the new internal coordinates .... (new redundants).... done
  2395. Calculating the B-matrix .... done
  2396. Calculating the G,G- and P matrices .... done
  2397. Transforming gradient to internals .... done
  2398. Projecting the internal gradient .... done
  2399. Number of atoms .... 3
  2400. Number of internal coordinates .... 3
  2401. Current Energy .... -76.361230480 Eh
  2402. Current gradient norm .... 0.000039689 Eh/bohr
  2403. Maximum allowed component of the step .... 0.300
  2404. Current trust radius .... 0.300
  2405. Updating the Hessian (BFGS) .... done
  2406. Forming the augmented Hessian .... done
  2407. Diagonalizing the augmented Hessian .... done
  2408. Last element of RFO vector .... 0.999999970
  2409. Lowest eigenvalues of augmented Hessian:
  2410. -0.000000010 0.154322552 0.501342000
  2411. Length of the computed step .... 0.000244067
  2412. The final length of the internal step .... 0.000244067
  2413. Converting the step to cartesian space:
  2414. Initial RMS(Int)= 0.0001409124
  2415. Transforming coordinates:
  2416. Iter 0: RMS(Cart)= 0.0000815880 RMS(Int)= 0.0001409124
  2417. Iter 1: RMS(Cart)= 0.0000000056 RMS(Int)= 0.0000000112
  2418. done
  2419. Storing new coordinates .... done
  2420.  
  2421. .--------------------.
  2422. ----------------------|Geometry convergence|-------------------------
  2423. Item value Tolerance Converged
  2424. ---------------------------------------------------------------------
  2425. Energy change -0.0000025361 0.0000010000 NO
  2426. RMS gradient 0.0000232876 0.0000300000 YES
  2427. MAX gradient 0.0000390452 0.0001000000 YES
  2428. RMS step 0.0001409124 0.0006000000 YES
  2429. MAX step 0.0002440591 0.0010000000 YES
  2430. ........................................................
  2431. Max(Bonds) 0.0000 Max(Angles) 0.01
  2432. Max(Dihed) 0.00 Max(Improp) 0.00
  2433. ---------------------------------------------------------------------
  2434.  
  2435. Everything but the energy has converged. However, the energy
  2436. appears to be close enough to convergence to make sure that the
  2437. final evaluation at the new geometry represents the equilibrium energy.
  2438. Convergence will therefore be signaled now
  2439.  
  2440.  
  2441. ***********************HURRAY********************
  2442. *** THE OPTIMIZATION HAS CONVERGED ***
  2443. *************************************************
  2444.  
  2445.  
  2446. ---------------------------------------------------------------------------
  2447. Redundant Internal Coordinates
  2448.  
  2449. --- Optimized Parameters ---
  2450. (Angstroem and degrees)
  2451.  
  2452. Definition OldVal dE/dq Step FinalVal
  2453. ----------------------------------------------------------------------------
  2454. 1. B(H 1,O 0) 0.9752 0.000007 0.0000 0.9752
  2455. 2. B(H 2,O 0) 0.9752 0.000007 0.0000 0.9752
  2456. 3. A(H 1,O 0,H 2) 102.17 0.000039 -0.01 102.16
  2457. ----------------------------------------------------------------------------
  2458. *******************************************************
  2459. *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
  2460. *** (AFTER 4 CYCLES) ***
  2461. *******************************************************
  2462. ---------------------------------
  2463. CARTESIAN COORDINATES (ANGSTROEM)
  2464. ---------------------------------
  2465. O 0.000000 0.000000 0.097790
  2466. H -0.758757 0.000000 -0.514895
  2467. H 0.758757 0.000000 -0.514895
  2468.  
  2469. ----------------------------
  2470. CARTESIAN COORDINATES (A.U.)
  2471. ----------------------------
  2472. NO LB ZA FRAG MASS X Y Z
  2473. 0 O 8.0000 0 15.999 0.000000 0.000000 0.184797
  2474. 1 H 1.0000 0 1.008 -1.433843 0.000000 -0.973011
  2475. 2 H 1.0000 0 1.008 1.433843 0.000000 -0.973011
  2476.  
  2477. --------------------------------
  2478. INTERNAL COORDINATES (ANGSTROEM)
  2479. --------------------------------
  2480. O 0 0 0 0.000000000000 0.00000000 0.00000000
  2481. H 1 0 0 0.975241428833 0.00000000 0.00000000
  2482. H 1 2 0 0.975241428809 102.15922014 0.00000000
  2483.  
  2484. ---------------------------
  2485. INTERNAL COORDINATES (A.U.)
  2486. ---------------------------
  2487. O 0 0 0 0.000000000000 0.00000000 0.00000000
  2488. H 1 0 0 1.842939214948 0.00000000 0.00000000
  2489. H 1 2 0 1.842939214904 102.15922014 0.00000000
  2490.  
  2491. ---------------------
  2492. BASIS SET INFORMATION
  2493. ---------------------
  2494. There are 2 groups of distinct atoms
  2495.  
  2496. Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
  2497. Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
  2498.  
  2499. Atom 0O basis set group => 1
  2500. Atom 1H basis set group => 2
  2501. Atom 2H basis set group => 2
  2502. ---------------------------------
  2503. AUXILIARY/J BASIS SET INFORMATION
  2504. ---------------------------------
  2505. There are 2 groups of distinct atoms
  2506.  
  2507. Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
  2508. Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
  2509.  
  2510. Atom 0O basis set group => 1
  2511. Atom 1H basis set group => 2
  2512. Atom 2H basis set group => 2
  2513.  
  2514.  
  2515. ************************************************************
  2516. * Program running with 4 parallel MPI-processes *
  2517. * working on a common directory *
  2518. ************************************************************
  2519. ------------------------------------------------------------------------------
  2520. ORCA GTO INTEGRAL CALCULATION
  2521. -- RI-GTO INTEGRALS CHOSEN --
  2522. ------------------------------------------------------------------------------
  2523.  
  2524. BASIS SET STATISTICS AND STARTUP INFO
  2525.  
  2526. Gaussian basis set:
  2527. # of primitive gaussian shells ... 22
  2528. # of primitive gaussian functions ... 38
  2529. # of contracted shells ... 12
  2530. # of contracted basis functions ... 24
  2531. Highest angular momentum ... 2
  2532. Maximum contraction depth ... 5
  2533. Auxiliary gaussian basis set:
  2534. # of primitive gaussian shells ... 40
  2535. # of primitive gaussian functions ... 102
  2536. # of contracted shells ... 25
  2537. # of contracted aux-basis functions ... 71
  2538. Highest angular momentum ... 4
  2539. Maximum contraction depth ... 7
  2540. Ratio of auxiliary to basis functions ... 2.96
  2541. Integral package used ... LIBINT
  2542. One Electron integrals ... done
  2543. Ordering auxiliary basis shells ... done
  2544. Integral threshhold Thresh ... 1.000e-12
  2545. Primitive cut-off TCut ... 1.000e-14
  2546. Pre-screening matrix ... done
  2547. Shell pair data ...
  2548. Ordering of the shell pairs ... done ( 0.000 sec) 78 of 78 pairs
  2549. Determination of significant pairs ... done ( 0.000 sec)
  2550. Creation of shell pair data ... done ( 0.000 sec)
  2551. Storage of shell pair data ... done ( 0.006 sec)
  2552. Shell pair data done in ( 0.006 sec)
  2553. Computing two index integrals ... done
  2554. Cholesky decomposition of the V-matrix ... done
  2555.  
  2556.  
  2557. Timings:
  2558. Total evaluation time ... 0.303 sec ( 0.005 min)
  2559. One electron matrix time ... 0.006 sec ( 0.000 min) = 2.1%
  2560. Schwartz matrix evaluation time ... 0.262 sec ( 0.004 min) = 86.4%
  2561. Two index repulsion integral time ... 0.001 sec ( 0.000 min) = 0.2%
  2562. Cholesky decomposition of V ... 0.001 sec ( 0.000 min) = 0.2%
  2563. Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0%
  2564.  
  2565. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2566. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2567. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2568. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2569. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2570. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2571. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2572. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2573. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2574. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2575. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2576. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2577. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2578. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2579. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2580. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2581. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2582. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2583. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2584. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2585. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2586. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2587. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2588. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2589. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2590. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2591. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2592. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2593. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2594. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2595. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2596. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2597. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2598. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2599. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2600. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2601. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2602. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2603. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2604. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2605. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2606. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2607. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2608. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2609. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2610. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2611. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2612. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2613. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2614. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2615. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2616. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2617. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2618. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2619. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2620. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2621. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2622. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2623. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2624. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2625. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2626. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2627. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2628. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2629. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2630. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2631. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2632. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2633. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2634. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2635. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2636. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2637. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2638. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2639. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2640. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2641. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2642. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2643. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2644. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2645. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2646. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2647. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2648. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2649. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2650. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2651. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2652. [d30973b93211:00251] Read -1, expected 8192, errno = 1
  2653. [d30973b93211:00252] Read -1, expected 8192, errno = 1
  2654. [d30973b93211:00253] Read -1, expected 8192, errno = 1
  2655. [d30973b93211:00251] Read -1, expected 6040, errno = 1
  2656. [d30973b93211:00253] Read -1, expected 6040, errno = 1
  2657. [d30973b93211:00252] Read -1, expected 6040, errno = 1
  2658. [d30973b93211:00253] Read -1, expected 251800, errno = 1
  2659. [d30973b93211:00251] Read -1, expected 251800, errno = 1
  2660. [d30973b93211:00252] Read -1, expected 251800, errno = 1
  2661. [d30973b93211:00253] Read -1, expected 9804, errno = 1
  2662. [d30973b93211:00251] Read -1, expected 9804, errno = 1
  2663. [d30973b93211:00252] Read -1, expected 9804, errno = 1
  2664.  
  2665.  
  2666. ************************************************************
  2667. * Program running with 4 parallel MPI-processes *
  2668. * working on a common directory *
  2669. ************************************************************
  2670. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2671. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2672. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2673. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2674. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2675. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2676. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2677. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2678. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2679. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2680. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2681. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2682. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2683. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2684. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2685. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2686. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2687. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2688. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2689. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2690. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2691. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2692. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2693. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2694. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2695. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2696. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2697. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2698. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2699. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2700. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2701. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2702. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2703. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2704. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2705. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2706. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2707. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2708. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2709. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2710. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2711. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2712. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2713. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2714. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2715. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2716. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2717. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2718. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2719. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2720. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2721. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2722. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2723. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2724. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2725. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2726. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2727. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2728. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2729. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2730. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2731. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2732. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2733. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2734. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2735. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2736. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2737. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2738. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2739. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2740. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2741. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2742. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2743. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2744. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2745. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2746. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2747. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2748. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2749. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2750. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2751. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2752. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2753. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2754. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2755. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2756. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2757. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2758. [d30973b93211:00269] Read -1, expected 6040, errno = 1
  2759. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2760. [d30973b93211:00270] Read -1, expected 6040, errno = 1
  2761. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2762. [d30973b93211:00271] Read -1, expected 6040, errno = 1
  2763. [d30973b93211:00269] Read -1, expected 251800, errno = 1
  2764. [d30973b93211:00270] Read -1, expected 251800, errno = 1
  2765. [d30973b93211:00271] Read -1, expected 251800, errno = 1
  2766. [d30973b93211:00270] Read -1, expected 9804, errno = 1
  2767. [d30973b93211:00269] Read -1, expected 9804, errno = 1
  2768. [d30973b93211:00271] Read -1, expected 9804, errno = 1
  2769. -------------------------------------------------------------------------------
  2770. ORCA SCF
  2771. -------------------------------------------------------------------------------
  2772.  
  2773. ------------
  2774. SCF SETTINGS
  2775. ------------
  2776. Hamiltonian:
  2777. Density Functional Method .... DFT(GTOs)
  2778. Exchange Functional Exchange .... B88
  2779. X-Alpha parameter XAlpha .... 0.666667
  2780. Becke's b parameter XBeta .... 0.004200
  2781. Correlation Functional Correlation .... P86
  2782. LDA part of GGA corr. LDAOpt .... PW91-LDA
  2783. Gradients option PostSCFGGA .... off
  2784. Density functional embedding theory .... OFF
  2785. RI-approximation to the Coulomb term is turned on
  2786. Number of auxiliary basis functions .... 71
  2787.  
  2788.  
  2789. General Settings:
  2790. Integral files IntName .... test_calc
  2791. Hartree-Fock type HFTyp .... UHF
  2792. Total Charge Charge .... 0
  2793. Multiplicity Mult .... 1
  2794. Number of Electrons NEL .... 10
  2795. Basis Dimension Dim .... 24
  2796. Nuclear Repulsion ENuc .... 9.0304971406 Eh
  2797.  
  2798. Convergence Acceleration:
  2799. DIIS CNVDIIS .... on
  2800. Start iteration DIISMaxIt .... 0
  2801. Startup error DIISStart .... 0.200000
  2802. # of expansion vecs DIISMaxEq .... 5
  2803. Bias factor DIISBfac .... 1.050
  2804. Max. coefficient DIISMaxC .... 10.000
  2805. Newton-Raphson CNVNR .... off
  2806. SOSCF CNVSOSCF .... off
  2807. Level Shifting CNVShift .... on
  2808. Level shift para. LevelShift .... 0.2500
  2809. Turn off err/grad. ShiftErr .... 0.0000
  2810. Zerner damping CNVZerner .... off
  2811. Static damping CNVDamp .... on
  2812. Fraction old density DampFac .... 0.9200
  2813. Max. Damping (<1) DampMax .... 0.9800
  2814. Min. Damping (>=0) DampMin .... 0.0000
  2815. Turn off err/grad. DampErr .... 0.0030
  2816. Fernandez-Rico CNVRico .... off
  2817.  
  2818. SCF Procedure:
  2819. Maximum # iterations MaxIter .... 1500
  2820. SCF integral mode SCFMode .... Direct
  2821. Integral package .... LIBINT
  2822. Reset frequency DirectResetFreq .... 20
  2823. Integral Threshold Thresh .... 1.000e-12 Eh
  2824. Primitive CutOff TCut .... 1.000e-14 Eh
  2825.  
  2826. Convergence Tolerance:
  2827. Convergence Check Mode ConvCheckMode .... Total+1el-Energy
  2828. Convergence forced ConvForced .... 0
  2829. Energy Change TolE .... 1.000e-09 Eh
  2830. 1-El. energy change .... 1.000e-06 Eh
  2831. DIIS Error TolErr .... 1.000e-08
  2832.  
  2833.  
  2834. Diagonalization of the overlap matrix:
  2835. Smallest eigenvalue ... 3.838e-02
  2836. Time for diagonalization ... 0.004 sec
  2837. Threshold for overlap eigenvalues ... 1.000e-08
  2838. Number of eigenvalues below threshold ... 0
  2839. Time for construction of square roots ... 0.009 sec
  2840. Total time needed ... 0.013 sec
  2841.  
  2842. ---------------------
  2843. INITIAL GUESS: MOREAD
  2844. ---------------------
  2845. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2846. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2847. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2848. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2849. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2850. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2851. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2852. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2853. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2854. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2855. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2856. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2857. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2858. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2859. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2860. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2861. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2862. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2863. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2864. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2865. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2866. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2867. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2868. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2869. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2870. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2871. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2872. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2873. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2874. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2875. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2876. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2877. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2878. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2879. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2880. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2881. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2882. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2883. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2884. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2885. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2886. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2887. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2888. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2889. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2890. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2891. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2892. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2893. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2894. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2895. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2896. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2897. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2898. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2899. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2900. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2901. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2902. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2903. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2904. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2905. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2906. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2907. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2908. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2909. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2910. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2911. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2912. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2913. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2914. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2915. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2916. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2917. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2918. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2919. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2920. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2921. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2922. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2923. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2924. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2925. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2926. [d30973b93211:00271] Read -1, expected 8192, errno = 1
  2927. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2928. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2929. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2930. [d30973b93211:00269] Read -1, expected 8192, errno = 1
  2931. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2932. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2933. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2934. [d30973b93211:00270] Read -1, expected 8192, errno = 1
  2935. [d30973b93211:00269] Read -1, expected 6040, errno = 1
  2936. [d30973b93211:00269] Read -1, expected 251800, errno = 1
  2937. [d30973b93211:00271] Read -1, expected 6040, errno = 1
  2938. [d30973b93211:00271] Read -1, expected 251800, errno = 1
  2939. [d30973b93211:00270] Read -1, expected 6040, errno = 1
  2940. [d30973b93211:00270] Read -1, expected 251800, errno = 1
  2941. [d30973b93211:00271] Read -1, expected 9804, errno = 1
  2942. [d30973b93211:00269] Read -1, expected 9804, errno = 1
  2943. [d30973b93211:00270] Read -1, expected 9804, errno = 1
  2944. [d30973b93211:00271] Read -1, expected 5186, errno = 1
  2945. [d30973b93211:00270] Read -1, expected 5186, errno = 1
  2946. [d30973b93211:00269] Read -1, expected 5186, errno = 1
  2947. Guess MOs are being read from file: test_calc.gbw
  2948. Input Geometry matches current geometry (good)
  2949. Input basis set matches current basis set (good)
  2950. MOs were renormalized
  2951. MOs were reorthogonalized (Cholesky)
  2952. ------------------
  2953. INITIAL GUESS DONE ( 0.0 sec)
  2954. ------------------
  2955. -------------------
  2956. DFT GRID GENERATION
  2957. -------------------
  2958.  
  2959. General Integration Accuracy IntAcc ... 5.010
  2960. Radial Grid Type RadialGrid ... Gauss-Chebyshev
  2961. Angular Grid (max. acc.) AngularGrid ... Lebedev-434
  2962. Angular grid pruning method GridPruning ... 3 (G Style)
  2963. Weight generation scheme WeightScheme... Becke
  2964. Basis function cutoff BFCut ... 1.0000e-12
  2965. Integration weight cutoff WCut ... 1.0000e-14
  2966. Grids for H and He will be reduced by one unit
  2967.  
  2968. # of grid points (after initial pruning) ... 24226 ( 0.0 sec)
  2969. [d30973b93211:00270] Read -1, expected 173056, errno = 1
  2970. [d30973b93211:00269] Read -1, expected 173056, errno = 1
  2971. [d30973b93211:00271] Read -1, expected 173056, errno = 1
  2972. [d30973b93211:00270] Read -1, expected 105616, errno = 1
  2973. [d30973b93211:00271] Read -1, expected 105616, errno = 1
  2974. [d30973b93211:00268] Read -1, expected 105616, errno = 1
  2975. [d30973b93211:00271] Read -1, expected 105616, errno = 1
  2976. [d30973b93211:00269] Read -1, expected 105616, errno = 1
  2977. [d30973b93211:00268] Read -1, expected 105616, errno = 1
  2978. [d30973b93211:00269] Read -1, expected 129792, errno = 1
  2979. [d30973b93211:00270] Read -1, expected 129792, errno = 1
  2980. [d30973b93211:00271] Read -1, expected 129792, errno = 1
  2981. [d30973b93211:00268] Read -1, expected 79208, errno = 1
  2982. [d30973b93211:00270] Read -1, expected 79208, errno = 1
  2983. [d30973b93211:00271] Read -1, expected 79216, errno = 1
  2984. [d30973b93211:00269] Read -1, expected 79208, errno = 1
  2985. [d30973b93211:00268] Read -1, expected 79216, errno = 1
  2986. [d30973b93211:00271] Read -1, expected 79208, errno = 1
  2987. # of grid points (after weights+screening) ... 24018 ( 0.0 sec)
  2988. nearest neighbour list constructed ... 0.0 sec
  2989. Grid point re-assignment to atoms done ... 0.0 sec
  2990. Grid point division into batches done ... 0.3 sec
  2991. Reduced shell lists constructed in 0.3 sec
  2992. [d30973b93211:00271] Read -1, expected 50000, errno = 1
  2993. [d30973b93211:00269] Read -1, expected 50000, errno = 1
  2994. [d30973b93211:00270] Read -1, expected 50000, errno = 1
  2995. [d30973b93211:00269] Read -1, expected 50000, errno = 1
  2996. [d30973b93211:00271] Read -1, expected 50000, errno = 1
  2997. [d30973b93211:00270] Read -1, expected 50000, errno = 1
  2998. [d30973b93211:00271] Read -1, expected 50000, errno = 1
  2999. [d30973b93211:00269] Read -1, expected 50000, errno = 1
  3000. [d30973b93211:00270] Read -1, expected 50000, errno = 1
  3001. [d30973b93211:00269] Read -1, expected 34536, errno = 1
  3002. [d30973b93211:00271] Read -1, expected 34536, errno = 1
  3003. [d30973b93211:00270] Read -1, expected 34536, errno = 1
  3004. [d30973b93211:00271] Read -1, expected 50000, errno = 1
  3005. [d30973b93211:00268] Read -1, expected 50000, errno = 1
  3006. [d30973b93211:00270] Read -1, expected 50000, errno = 1
  3007. [d30973b93211:00268] Read -1, expected 50000, errno = 1
  3008. [d30973b93211:00271] Read -1, expected 50000, errno = 1
  3009. [d30973b93211:00270] Read -1, expected 50000, errno = 1
  3010. [d30973b93211:00271] Read -1, expected 50000, errno = 1
  3011. [d30973b93211:00268] Read -1, expected 50000, errno = 1
  3012. [d30973b93211:00270] Read -1, expected 50000, errno = 1
  3013. [d30973b93211:00268] Read -1, expected 37464, errno = 1
  3014. [d30973b93211:00270] Read -1, expected 37464, errno = 1
  3015. [d30973b93211:00271] Read -1, expected 37464, errno = 1
  3016. [d30973b93211:00268] Read -1, expected 50000, errno = 1
  3017. [d30973b93211:00269] Read -1, expected 50000, errno = 1
  3018. [d30973b93211:00271] Read -1, expected 50000, errno = 1
  3019. [d30973b93211:00269] Read -1, expected 50000, errno = 1
  3020. [d30973b93211:00268] Read -1, expected 50000, errno = 1
  3021. [d30973b93211:00271] Read -1, expected 50000, errno = 1
  3022. [d30973b93211:00268] Read -1, expected 50000, errno = 1
  3023. [d30973b93211:00269] Read -1, expected 50000, errno = 1
  3024. [d30973b93211:00271] Read -1, expected 50000, errno = 1
  3025. [d30973b93211:00269] Read -1, expected 37764, errno = 1
  3026. [d30973b93211:00268] Read -1, expected 37764, errno = 1
  3027. [d30973b93211:00271] Read -1, expected 37764, errno = 1
  3028. [d30973b93211:00268] Read -1, expected 50000, errno = 1
  3029. [d30973b93211:00270] Read -1, expected 50000, errno = 1
  3030. [d30973b93211:00269] Read -1, expected 50000, errno = 1
  3031. [d30973b93211:00268] Read -1, expected 50000, errno = 1
  3032. [d30973b93211:00270] Read -1, expected 50000, errno = 1
  3033. [d30973b93211:00269] Read -1, expected 50000, errno = 1
  3034. [d30973b93211:00270] Read -1, expected 50000, errno = 1
  3035. [d30973b93211:00268] Read -1, expected 50000, errno = 1
  3036. [d30973b93211:00269] Read -1, expected 50000, errno = 1
  3037. [d30973b93211:00268] Read -1, expected 38238, errno = 1
  3038. [d30973b93211:00270] Read -1, expected 38238, errno = 1
  3039. [d30973b93211:00269] Read -1, expected 38238, errno = 1
  3040.  
  3041. Total number of grid points ... 24018
  3042. Total number of batches ... 376
  3043. Average number of points per batch ... 63
  3044. Average number of grid points per atom ... 8006
  3045. Average number of shells per batch ... 10.11 (84.21%)
  3046. Average number of basis functions per batch ... 19.87 (82.81%)
  3047. Average number of large shells per batch ... 9.64 (95.42%)
  3048. Average number of large basis fcns per batch ... 19.12 (96.19%)
  3049. Maximum spatial batch extension ... 13.72, 16.27, 10.75 au
  3050. Average spatial batch extension ... 0.70, 0.78, 0.65 au
  3051.  
  3052. Time for grid setup = 0.354 sec
  3053.  
  3054. --------------
  3055. SCF ITERATIONS
  3056. --------------
  3057. ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
  3058. *** Starting incremental Fock matrix formation ***
  3059. 0 -76.3607714041 0.000000000000 0.00000201 0.00000021 0.0000250 0.9200
  3060. 1 -76.3607714044 -0.000000000243 0.00000219 0.00000023 0.0000231 0.9200
  3061. ***Turning on DIIS***
  3062. 2 -76.3607714046 -0.000000000232 0.00002600 0.00000271 0.0000213 0.0000
  3063. 3 -76.3607714072 -0.000000002576 0.00000206 0.00000020 0.0000041 0.0000
  3064. 4 -76.3607714072 -0.000000000006 0.00000118 0.00000011 0.0000041 0.0000
  3065. 5 -76.3607714072 -0.000000000015 0.00000013 0.00000001 0.0000003 0.0000
  3066. **** Energy Check signals convergence ****
  3067.  
  3068. *****************************************************
  3069. * SUCCESS *
  3070. * SCF CONVERGED AFTER 6 CYCLES *
  3071. *****************************************************
  3072.  
  3073.  
  3074. ----------------
  3075. TOTAL SCF ENERGY
  3076. ----------------
  3077.  
  3078. Total Energy : -76.36077141 Eh -2077.88223 eV
  3079.  
  3080. Components:
  3081. Nuclear Repulsion : 9.03049714 Eh 245.73232 eV
  3082. Electronic Energy : -85.39126855 Eh -2323.61455 eV
  3083. One Electron Energy: -122.78666932 Eh -3341.19514 eV
  3084. Two Electron Energy: 37.39540077 Eh 1017.58059 eV
  3085.  
  3086. Virial components:
  3087. Potential Energy : -152.14455585 Eh -4140.06384 eV
  3088. Kinetic Energy : 75.78378444 Eh 2062.18161 eV
  3089. Virial Ratio : 2.00761359
  3090.  
  3091.  
  3092. DFT components:
  3093. N(Alpha) : 4.999999814996 electrons
  3094. N(Beta) : 4.999999814996 electrons
  3095. N(Total) : 9.999999629991 electrons
  3096. E(X) : -8.977951515757 Eh
  3097. E(C) : -0.363676928811 Eh
  3098. E(XC) : -9.341628444568 Eh
  3099. DFET-embed. en. : 0.000000000000 Eh
  3100.  
  3101. ---------------
  3102. SCF CONVERGENCE
  3103. ---------------
  3104.  
  3105. Last Energy change ... -1.7906e-12 Tolerance : 1.0000e-09
  3106. Last MAX-Density change ... 1.0487e-08 Tolerance : 1.0000e-08
  3107. Last RMS-Density change ... 1.3902e-09 Tolerance : 1.0000e-09
  3108. Last DIIS Error ... 2.8505e-08 Tolerance : 1.0000e-08
  3109.  
  3110. **** THE GBW FILE WAS UPDATED (test_calc.gbw) ****
  3111. **** DENSITY FILE WAS UPDATED (test_calc.scfp) ****
  3112. **** ENERGY FILE WAS UPDATED (test_calc.en.tmp) ****
  3113. ----------------------
  3114. UHF SPIN CONTAMINATION
  3115. ----------------------
  3116.  
  3117. Warning: in a DFT calculation there is little theoretical justification to
  3118. calculate <S**2> as in Hartree-Fock theory. We will do it anyways
  3119. but you should keep in mind that the values have only limited relevance
  3120.  
  3121. Expectation value of <S**2> : 0.000000
  3122. Ideal value S*(S+1) for S=0.0 : 0.000000
  3123. Deviation : 0.000000
  3124.  
  3125. **** THE GBW FILE WAS UPDATED (test_calc.gbw) ****
  3126. **** DENSITY FILE WAS UPDATED (test_calc.scfp) ****
  3127. ----------------
  3128. ORBITAL ENERGIES
  3129. ----------------
  3130. SPIN UP ORBITALS
  3131. NO OCC E(Eh) E(eV)
  3132. 0 1.0000 -18.761587 -510.5287
  3133. 1 1.0000 -0.890675 -24.2365
  3134. 2 1.0000 -0.455086 -12.3835
  3135. 3 1.0000 -0.313325 -8.5260
  3136. 4 1.0000 -0.232867 -6.3366
  3137. 5 0.0000 0.029429 0.8008
  3138. 6 0.0000 0.105711 2.8766
  3139. 7 0.0000 0.507392 13.8068
  3140. 8 0.0000 0.571161 15.5421
  3141. 9 0.0000 0.862192 23.4614
  3142. 10 0.0000 0.862680 23.4747
  3143. 11 0.0000 0.955057 25.9884
  3144. 12 0.0000 1.041534 28.3416
  3145. 13 0.0000 1.286462 35.0064
  3146. 14 0.0000 1.326589 36.0983
  3147. 15 0.0000 1.473767 40.1032
  3148. 16 0.0000 1.717415 46.7332
  3149. 17 0.0000 2.100972 57.1704
  3150. 18 0.0000 2.151266 58.5389
  3151. 19 0.0000 2.866540 78.0025
  3152. 20 0.0000 2.891628 78.6852
  3153. 21 0.0000 3.079904 83.8084
  3154. 22 0.0000 3.375876 91.8623
  3155. 23 0.0000 3.720106 101.2292
  3156.  
  3157. SPIN DOWN ORBITALS
  3158. NO OCC E(Eh) E(eV)
  3159. 0 1.0000 -18.761587 -510.5287
  3160. 1 1.0000 -0.890675 -24.2365
  3161. 2 1.0000 -0.455086 -12.3835
  3162. 3 1.0000 -0.313325 -8.5260
  3163. 4 1.0000 -0.232867 -6.3366
  3164. 5 0.0000 0.029429 0.8008
  3165. 6 0.0000 0.105711 2.8766
  3166. 7 0.0000 0.507392 13.8068
  3167. 8 0.0000 0.571161 15.5421
  3168. 9 0.0000 0.862192 23.4614
  3169. 10 0.0000 0.862680 23.4747
  3170. 11 0.0000 0.955057 25.9884
  3171. 12 0.0000 1.041534 28.3416
  3172. 13 0.0000 1.286462 35.0064
  3173. 14 0.0000 1.326589 36.0983
  3174. 15 0.0000 1.473767 40.1032
  3175. 16 0.0000 1.717415 46.7332
  3176. 17 0.0000 2.100972 57.1704
  3177. 18 0.0000 2.151266 58.5389
  3178. 19 0.0000 2.866540 78.0025
  3179. 20 0.0000 2.891628 78.6852
  3180. 21 0.0000 3.079904 83.8084
  3181. 22 0.0000 3.375876 91.8623
  3182. 23 0.0000 3.720106 101.2292
  3183.  
  3184. ********************************
  3185. * MULLIKEN POPULATION ANALYSIS *
  3186. ********************************
  3187.  
  3188. --------------------------------------------
  3189. MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS
  3190. --------------------------------------------
  3191. 0 O : -0.298605 0.000000
  3192. 1 H : 0.149303 0.000000
  3193. 2 H : 0.149303 0.000000
  3194. Sum of atomic charges : 0.0000000
  3195. Sum of atomic spin populations: 0.0000000
  3196.  
  3197. -----------------------------------------------------
  3198. MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
  3199. -----------------------------------------------------
  3200. CHARGE
  3201. 0 O s : 3.702852 s : 3.702852
  3202. pz : 1.477819 p : 4.585329
  3203. px : 1.149092
  3204. py : 1.958418
  3205. dz2 : 0.001638 d : 0.010425
  3206. dxz : 0.006851
  3207. dyz : 0.001254
  3208. dx2y2 : 0.000681
  3209. dxy : 0.000000
  3210. 1 H s : 0.781449 s : 0.781449
  3211. pz : 0.021895 p : 0.069248
  3212. px : 0.027189
  3213. py : 0.020164
  3214. 2 H s : 0.781449 s : 0.781449
  3215. pz : 0.021895 p : 0.069248
  3216. px : 0.027189
  3217. py : 0.020164
  3218.  
  3219. SPIN
  3220. 0 O s : 0.000000 s : 0.000000
  3221. pz : 0.000000 p : 0.000000
  3222. px : 0.000000
  3223. py : 0.000000
  3224. dz2 : 0.000000 d : 0.000000
  3225. dxz : 0.000000
  3226. dyz : 0.000000
  3227. dx2y2 : 0.000000
  3228. dxy : 0.000000
  3229. 1 H s : 0.000000 s : 0.000000
  3230. pz : 0.000000 p : 0.000000
  3231. px : 0.000000
  3232. py : 0.000000
  3233. 2 H s : 0.000000 s : 0.000000
  3234. pz : 0.000000 p : 0.000000
  3235. px : 0.000000
  3236. py : 0.000000
  3237.  
  3238.  
  3239. *******************************
  3240. * LOEWDIN POPULATION ANALYSIS *
  3241. *******************************
  3242.  
  3243. -------------------------------------------
  3244. LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS
  3245. -------------------------------------------
  3246. 0 O : -0.155061 0.000000
  3247. 1 H : 0.077530 0.000000
  3248. 2 H : 0.077530 0.000000
  3249.  
  3250. ----------------------------------------------------
  3251. LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
  3252. ----------------------------------------------------
  3253. CHARGE
  3254. 0 O s : 3.454871 s : 3.454871
  3255. pz : 1.555751 p : 4.680955
  3256. px : 1.231262
  3257. py : 1.893941
  3258. dz2 : 0.001160 d : 0.019236
  3259. dxz : 0.014703
  3260. dyz : 0.000410
  3261. dx2y2 : 0.002962
  3262. dxy : 0.000000
  3263. 1 H s : 0.750591 s : 0.750591
  3264. pz : 0.061067 p : 0.171879
  3265. px : 0.057987
  3266. py : 0.052825
  3267. 2 H s : 0.750591 s : 0.750591
  3268. pz : 0.061067 p : 0.171879
  3269. px : 0.057987
  3270. py : 0.052825
  3271.  
  3272. SPIN
  3273. 0 O s : 0.000000 s : 0.000000
  3274. pz : 0.000000 p : 0.000000
  3275. px : 0.000000
  3276. py : 0.000000
  3277. dz2 : 0.000000 d : 0.000000
  3278. dxz : 0.000000
  3279. dyz : 0.000000
  3280. dx2y2 : 0.000000
  3281. dxy : 0.000000
  3282. 1 H s : 0.000000 s : 0.000000
  3283. pz : 0.000000 p : 0.000000
  3284. px : 0.000000
  3285. py : 0.000000
  3286. 2 H s : 0.000000 s : 0.000000
  3287. pz : 0.000000 p : 0.000000
  3288. px : 0.000000
  3289. py : 0.000000
  3290.  
  3291. [d30973b93211:00271] Read -1, expected 4608, errno = 1
  3292. [d30973b93211:00269] Read -1, expected 4608, errno = 1
  3293. [d30973b93211:00270] Read -1, expected 4608, errno = 1
  3294. [d30973b93211:00268] Read -1, expected 4608, errno = 1
  3295. [d30973b93211:00271] Read -1, expected 4608, errno = 1
  3296. [d30973b93211:00269] Read -1, expected 4608, errno = 1
  3297. [d30973b93211:00268] Read -1, expected 4608, errno = 1
  3298. [d30973b93211:00270] Read -1, expected 4608, errno = 1
  3299. [d30973b93211:00271] Read -1, expected 4608, errno = 1
  3300. [d30973b93211:00270] Read -1, expected 4608, errno = 1
  3301. [d30973b93211:00268] Read -1, expected 4608, errno = 1
  3302. [d30973b93211:00269] Read -1, expected 4608, errno = 1
  3303. [d30973b93211:00268] Read -1, expected 4608, errno = 1
  3304. [d30973b93211:00269] Read -1, expected 4608, errno = 1
  3305. [d30973b93211:00271] Read -1, expected 4608, errno = 1
  3306.  
  3307. *****************************
  3308. * MAYER POPULATION ANALYSIS *
  3309. *****************************
  3310.  
  3311. NA - Mulliken gross atomic population
  3312. ZA - Total nuclear charge
  3313. QA - Mulliken gross atomic charge
  3314. VA - Mayer's total valence
  3315. BVA - Mayer's bonded valence
  3316. FA - Mayer's free valence
  3317.  
  3318. ATOM NA ZA QA VA BVA FA
  3319. 0 O 8.2986 8.0000 -0.2986 2.0158 2.0158 0.0000
  3320. 1 H 0.8507 1.0000 0.1493 1.0141 1.0141 0.0000
  3321. 2 H 0.8507 1.0000 0.1493 1.0141 1.0141 0.0000
  3322.  
  3323. Mayer bond orders larger than 0.100000
  3324. B( 0-O , 1-H ) : 1.0079 B( 0-O , 2-H ) : 1.0079
  3325.  
  3326. [d30973b93211:00270] Read -1, expected 4608, errno = 1
  3327. -------
  3328. TIMINGS
  3329. -------
  3330.  
  3331. Total SCF time: 0 days 0 hours 0 min 1 sec
  3332.  
  3333. Total time .... 1.607 sec
  3334. Sum of individual times .... 1.425 sec ( 88.6%)
  3335.  
  3336. Fock matrix formation .... 1.031 sec ( 64.2%)
  3337. Split-RI-J .... 0.771 sec ( 74.7% of F)
  3338. XC integration .... 0.258 sec ( 25.0% of F)
  3339. Basis function eval. .... 0.059 sec ( 22.8% of XC)
  3340. Density eval. .... 0.046 sec ( 17.7% of XC)
  3341. XC-Functional eval. .... 0.062 sec ( 24.0% of XC)
  3342. XC-Potential eval. .... 0.031 sec ( 11.8% of XC)
  3343. Diagonalization .... 0.003 sec ( 0.2%)
  3344. Density matrix formation .... 0.000 sec ( 0.0%)
  3345. Population analysis .... 0.004 sec ( 0.3%)
  3346. Initial guess .... 0.030 sec ( 1.9%)
  3347. Orbital Transformation .... 0.000 sec ( 0.0%)
  3348. Orbital Orthonormalization .... 0.007 sec ( 0.4%)
  3349. DIIS solution .... 0.001 sec ( 0.1%)
  3350. Grid generation .... 0.354 sec ( 22.1%)
  3351.  
  3352.  
  3353. -------------------------------------------------------------------------------
  3354. DFT DISPERSION CORRECTION
  3355.  
  3356. DFTD3 V3.1 Rev 1
  3357. USING Becke-Johnson damping
  3358. -------------------------------------------------------------------------------
  3359. The BP86 functional is recognized
  3360. Active option DFTDOPT ... 4
  3361.  
  3362. molecular C6(AA) [au] = 44.543384
  3363.  
  3364.  
  3365. DFT-D V3
  3366. parameters
  3367. s6 scaling factor : 1.0000
  3368. a1 scaling factor : 0.3946
  3369. s8 scaling factor : 3.2822
  3370. a2 scaling factor : 4.8516
  3371. ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000
  3372.  
  3373. Edisp/kcal,au: -0.288075667866 -0.000459077749
  3374. E6 /kcal : -0.131331369
  3375. E8 /kcal : -0.156744299
  3376. % E8 : 54.410808024
  3377.  
  3378. ------------------------- ----------------
  3379. Dispersion correction -0.000459078
  3380. ------------------------- ----------------
  3381.  
  3382.  
  3383. ------------------------- --------------------
  3384. FINAL SINGLE POINT ENERGY -76.361230484943
  3385. ------------------------- --------------------
  3386.  
  3387. *** OPTIMIZATION RUN DONE ***
  3388.  
  3389. ***************************************
  3390. * ORCA property calculations *
  3391. ***************************************
  3392.  
  3393. ---------------------
  3394. Active property flags
  3395. ---------------------
  3396. (+) Dipole Moment
  3397.  
  3398.  
  3399. ------------------------------------------------------------------------------
  3400. ORCA ELECTRIC PROPERTIES CALCULATION
  3401. ------------------------------------------------------------------------------
  3402.  
  3403. Dipole Moment Calculation ... on
  3404. Quadrupole Moment Calculation ... off
  3405. Polarizability Calculation ... off
  3406. GBWName ... test_calc.gbw
  3407. Electron density file ... test_calc.scfp
  3408. The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.055231)
  3409.  
  3410. -------------
  3411. DIPOLE MOMENT
  3412. -------------
  3413. X Y Z
  3414. Electronic contribution: 0.00000 -0.00000 0.23898
  3415. Nuclear contribution : -0.00000 0.00000 -1.01995
  3416. -----------------------------------------
  3417. Total Dipole Moment : 0.00000 -0.00000 -0.78097
  3418. -----------------------------------------
  3419. Magnitude (a.u.) : 0.78097
  3420. Magnitude (Debye) : 1.98507
  3421.  
  3422.  
  3423.  
  3424. --------------------
  3425. Rotational spectrum
  3426. --------------------
  3427.  
  3428. Rotational constants in cm-1: 25.082590 14.524493 9.198150
  3429. Rotational constants in MHz : 751957.143384 435433.349292 275753.612217
  3430.  
  3431. Dipole components along the rotational axes:
  3432. x,y,z [a.u.] : 0.000000 -0.780970 -0.000000
  3433. x,y,z [Debye]: 0.000000 -1.985068 -0.000000
  3434.  
  3435.  
  3436.  
  3437.  
  3438. ************************************************************
  3439. * Program running with 4 parallel MPI-processes *
  3440. * working on a common directory *
  3441. ************************************************************
  3442. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3443. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3444. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3445. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3446. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3447. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3448. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3449. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3450. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3451. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3452. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3453. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3454. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3455. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3456. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3457. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3458. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3459. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3460. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3461. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3462. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3463. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3464. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3465. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3466. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3467. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3468. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3469. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3470. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3471. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3472. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3473. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3474. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3475. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3476. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3477. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3478. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3479. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3480. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3481. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3482. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3483. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3484. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3485. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3486. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3487. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3488. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3489. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3490. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3491. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3492. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3493. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3494. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3495. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3496. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3497. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3498. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3499. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3500. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3501. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3502. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3503. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3504. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3505. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3506. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3507. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3508. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3509. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3510. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3511. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3512. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3513. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3514. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3515. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3516. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3517. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3518. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3519. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3520. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3521. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3522. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3523. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3524. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3525. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3526. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3527. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3528. [d30973b93211:00289] Read -1, expected 8192, errno = 1
  3529. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3530. [d30973b93211:00287] Read -1, expected 8192, errno = 1
  3531. [d30973b93211:00288] Read -1, expected 8192, errno = 1
  3532. [d30973b93211:00289] Read -1, expected 6040, errno = 1
  3533. [d30973b93211:00287] Read -1, expected 6040, errno = 1
  3534. [d30973b93211:00287] Read -1, expected 251800, errno = 1
  3535. [d30973b93211:00288] Read -1, expected 6040, errno = 1
  3536. [d30973b93211:00288] Read -1, expected 251800, errno = 1
  3537. [d30973b93211:00289] Read -1, expected 251800, errno = 1
  3538. [d30973b93211:00287] Read -1, expected 9804, errno = 1
  3539. [d30973b93211:00288] Read -1, expected 9804, errno = 1
  3540. [d30973b93211:00289] Read -1, expected 9804, errno = 1
  3541. [d30973b93211:00288] Read -1, expected 5186, errno = 1
  3542. [d30973b93211:00287] Read -1, expected 5186, errno = 1
  3543. [d30973b93211:00289] Read -1, expected 5186, errno = 1
  3544.  
  3545. -------------------------------------------------------------------------------
  3546. ORCA SCF HESSIAN
  3547. -------------------------------------------------------------------------------
  3548.  
  3549. Hessian of the Kohn-Sham DFT energy:
  3550. Kohn-Sham wavefunction type ... UKS
  3551. Hartree-Fock exchange scaling ... 0.000
  3552. Number of operators ... 2
  3553. Number of atoms ... 3
  3554. Basis set dimensions ... 24
  3555. Integral neglect threshold ... 1.0e-12
  3556. Integral primitive cutoff ... 1.0e-14
  3557.  
  3558. Setting up DFT Hessian calculations ...
  3559. Electron density on the grid ... found on disk
  3560. Building xc-kernel on the grid ... done ( 0.0 sec)
  3561. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3562. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3563. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3564. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3565. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3566. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3567. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3568. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3569. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3570. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3571. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3572. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3573. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3574. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3575. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3576. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3577. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3578. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3579. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3580. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3581. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3582. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3583. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3584. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3585. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3586. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3587. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3588. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3589. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3590. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3591. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3592. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3593. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3594. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3595. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3596. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3597. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3598. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3599. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3600. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3601. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3602. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3603. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3604. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3605. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3606. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3607. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3608. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3609. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3610. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3611. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3612. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3613. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3614. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3615. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3616. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3617. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3618. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3619. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3620. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3621. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3622. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3623. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3624. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3625. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3626. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3627. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3628. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3629. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3630. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3631. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3632. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3633. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3634. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3635. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3636. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3637. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3638. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3639. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3640. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3641. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3642. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3643. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3644. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3645. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3646. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3647. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3648. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3649. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3650. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3651. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3652. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3653. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3654. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3655. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3656. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3657. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3658. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3659. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3660. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3661. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3662. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3663. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3664. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3665. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3666. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3667. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3668. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3669. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3670. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3671. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3672. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3673. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3674. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3675. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3676. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3677. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3678. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3679. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3680. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3681. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3682. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3683. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3684. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3685. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3686. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3687. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3688. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3689. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3690. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3691. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3692. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3693. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3694. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3695. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3696. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3697. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3698. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3699. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3700. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3701. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3702. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3703. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3704. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3705. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3706. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3707. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3708. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3709. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3710. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3711. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3712. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3713. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3714. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3715. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3716. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3717. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3718. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3719. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3720. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3721. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3722. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3723. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3724. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3725. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3726. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3727. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3728. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3729. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3730. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3731. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3732. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3733. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3734. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3735. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3736. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3737. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3738. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3739. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3740. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3741. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3742. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3743. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3744. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3745. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3746. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3747. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3748. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3749. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3750. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3751. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3752. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3753. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3754. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3755. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3756. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3757. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3758. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3759. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3760. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3761. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3762. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3763. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3764. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3765. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3766. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3767. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3768. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3769. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3770. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3771. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3772. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3773. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3774. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3775. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3776. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3777. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3778. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3779. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3780. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3781. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3782. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3783. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3784. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3785. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3786. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3787. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3788. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3789. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3790. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3791. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3792. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3793. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3794. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3795. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3796. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3797. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3798. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3799. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3800. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3801. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3802. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3803. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3804. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3805. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3806. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3807. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3808. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3809. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3810. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3811. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3812. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3813. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3814. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3815. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3816. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3817. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3818. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3819. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3820. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3821. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3822. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3823. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3824. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3825. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3826. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3827. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3828. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3829. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3830. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3831. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3832. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3833. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3834. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3835. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3836. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3837. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3838. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3839. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3840. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3841. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3842. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3843. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3844. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3845. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3846. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3847. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3848. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3849. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3850. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3851. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3852. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3853. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3854. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3855. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3856. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3857. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3858. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3859. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3860. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3861. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3862. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3863. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3864. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3865. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3866. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3867. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3868. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3869. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3870. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3871. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3872. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3873. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3874. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3875. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3876. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3877. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3878. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3879. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3880. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3881. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3882. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3883. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3884. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3885. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3886. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3887. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3888. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3889. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3890. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3891. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3892. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3893. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3894. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3895. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3896. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3897. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3898. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3899. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3900. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3901. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3902. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3903. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3904. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3905. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3906. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3907. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3908. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3909. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3910. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3911. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3912. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3913. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3914. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3915. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3916. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3917. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3918. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3919. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3920. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3921. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3922. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3923. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3924. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3925. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3926. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3927. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3928. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3929. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3930. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3931. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3932. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3933. [d30973b93211:00289] Read -1, expected 14864, errno = 1
  3934. [d30973b93211:00287] Read -1, expected 14864, errno = 1
  3935. [d30973b93211:00286] Read -1, expected 14872, errno = 1
  3936. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3937. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3938. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3939. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3940. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3941. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3942. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3943. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3944. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3945. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3946. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3947. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3948. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3949. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3950. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3951. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3952. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3953. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3954. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3955. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3956. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3957. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3958. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3959. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3960. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3961. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3962. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3963. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3964. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3965. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3966. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3967. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3968. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3969. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3970. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3971. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  3972. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  3973. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3974. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3975. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3976. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  3977. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3978. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3979. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3980. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  3981. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  3982. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3983. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  3984. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3985. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3986. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3987. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3988. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3989. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3990. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3991. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3992. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3993. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3994. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3995. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3996. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  3997. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3998. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  3999. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4000. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4001. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4002. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4003. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4004. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4005. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4006. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4007. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4008. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4009. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4010. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4011. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4012. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4013. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4014. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4015. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4016. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4017. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4018. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4019. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4020. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4021. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4022. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4023. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4024. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4025. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4026. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4027. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4028. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4029. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4030. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4031. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4032. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4033. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4034. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4035. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4036. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4037. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4038. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4039. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4040. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4041. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4042. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4043. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4044. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4045. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4046. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4047. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4048. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4049. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4050. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4051. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4052. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4053. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4054. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4055. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4056. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4057. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4058. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4059. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4060. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4061. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4062. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4063. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4064. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4065. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4066. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4067. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4068. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4069. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4070. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4071. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4072. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4073. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4074. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4075. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4076. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4077. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4078. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4079. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4080. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4081. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4082. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4083. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4084. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4085. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4086. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4087. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4088. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4089. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4090. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4091. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4092. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4093. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4094. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4095. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4096. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4097. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4098. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4099. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4100. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4101. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4102. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4103. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4104. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4105. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4106. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4107. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4108. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4109. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4110. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4111. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4112. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4113. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4114. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4115. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4116. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4117. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4118. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4119. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4120. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4121. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4122. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4123. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4124. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4125. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4126. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4127. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4128. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4129. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4130. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4131. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4132. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4133. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4134. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4135. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4136. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4137. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4138. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4139. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4140. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4141. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4142. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4143. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4144. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4145. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4146. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4147. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4148. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4149. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4150. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4151. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4152. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4153. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4154. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4155. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4156. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4157. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4158. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4159. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4160. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4161. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4162. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4163. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4164. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4165. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4166. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4167. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4168. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4169. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4170. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4171. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4172. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4173. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4174. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4175. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4176. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4177. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4178. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4179. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4180. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4181. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4182. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4183. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4184. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4185. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4186. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4187. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4188. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4189. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4190. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4191. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4192. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4193. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4194. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4195. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4196. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4197. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4198. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4199. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4200. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4201. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4202. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4203. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4204. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4205. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4206. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4207. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4208. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4209. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4210. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4211. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4212. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4213. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4214. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4215. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4216. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4217. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4218. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4219. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4220. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4221. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4222. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4223. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4224. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4225. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4226. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4227. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4228. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4229. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4230. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4231. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4232. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4233. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4234. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4235. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4236. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4237. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4238. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4239. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4240. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4241. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4242. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4243. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4244. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4245. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4246. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4247. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4248. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4249. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4250. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4251. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4252. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4253. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4254. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4255. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4256. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4257. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4258. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4259. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4260. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4261. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4262. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4263. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4264. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4265. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4266. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4267. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4268. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4269. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4270. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4271. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4272. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4273. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4274. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4275. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4276. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4277. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4278. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4279. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4280. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4281. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4282. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4283. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4284. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4285. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4286. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4287. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4288. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4289. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4290. [d30973b93211:00289] Read -1, expected 15288, errno = 1
  4291. [d30973b93211:00287] Read -1, expected 15288, errno = 1
  4292. [d30973b93211:00286] Read -1, expected 15288, errno = 1
  4293. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4294. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4295. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4296. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4297. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4298. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4299. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4300. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4301. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4302. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4303. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4304. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4305. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4306. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4307. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4308. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4309. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4310. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4311. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4312. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4313. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4314. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4315. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4316. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4317. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4318. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4319. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4320. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4321. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4322. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4323. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4324. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4325. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4326. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4327. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4328. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4329. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4330. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4331. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4332. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4333. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4334. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4335. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4336. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4337. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4338. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4339. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4340. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4341. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4342. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4343. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4344. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4345. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4346. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4347. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4348. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4349. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4350. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4351. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4352. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4353. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4354. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4355. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4356. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4357. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4358. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4359. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4360. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4361. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4362. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4363. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4364. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4365. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4366. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4367. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4368. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4369. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4370. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4371. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4372. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4373. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4374. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4375. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4376. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4377. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4378. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4379. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4380. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4381. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4382. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4383. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4384. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4385. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4386. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4387. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4388. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4389. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4390. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4391. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4392. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4393. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4394. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4395. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4396. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4397. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4398. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4399. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4400. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4401. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4402. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4403. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4404. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4405. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4406. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4407. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4408. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4409. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4410. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4411. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4412. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4413. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4414. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4415. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4416. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4417. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4418. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4419. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4420. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4421. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4422. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4423. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4424. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4425. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4426. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4427. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4428. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4429. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4430. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4431. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4432. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4433. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4434. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4435. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4436. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4437. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4438. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4439. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4440. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4441. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4442. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4443. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4444. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4445. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4446. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4447. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4448. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4449. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4450. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4451. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4452. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4453. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4454. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4455. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4456. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4457. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4458. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4459. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4460. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4461. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4462. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4463. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4464. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4465. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4466. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4467. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4468. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4469. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4470. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4471. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4472. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4473. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4474. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4475. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4476. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4477. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4478. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4479. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4480. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4481. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4482. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4483. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4484. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4485. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4486. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4487. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4488. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4489. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4490. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4491. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4492. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4493. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4494. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4495. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4496. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4497. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4498. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4499. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4500. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4501. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4502. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4503. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4504. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4505. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4506. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4507. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4508. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4509. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4510. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4511. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4512. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4513. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4514. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4515. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4516. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4517. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4518. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4519. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4520. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4521. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4522. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4523. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4524. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4525. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4526. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4527. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4528. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4529. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4530. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4531. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4532. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4533. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4534. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4535. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4536. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4537. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4538. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4539. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4540. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4541. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4542. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4543. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4544. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4545. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4546. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4547. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4548. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4549. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4550. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4551. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4552. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4553. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4554. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4555. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4556. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4557. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4558. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4559. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4560. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4561. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4562. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4563. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4564. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4565. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4566. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4567. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4568. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4569. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4570. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4571. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4572. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4573. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4574. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4575. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4576. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4577. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4578. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4579. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4580. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4581. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4582. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4583. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4584. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4585. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4586. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4587. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4588. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4589. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4590. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4591. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4592. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4593. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4594. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4595. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4596. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4597. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4598. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4599. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4600. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4601. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4602. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4603. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4604. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4605. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4606. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4607. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4608. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4609. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4610. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4611. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4612. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4613. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4614. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4615. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4616. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4617. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4618. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4619. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4620. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4621. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4622. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4623. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4624. [d30973b93211:00289] Read -1, expected 5296, errno = 1
  4625. [d30973b93211:00289] Read -1, expected 5288, errno = 1
  4626. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4627. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4628. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4629. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4630. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4631. [d30973b93211:00287] Read -1, expected 5296, errno = 1
  4632. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4633. [d30973b93211:00287] Read -1, expected 5288, errno = 1
  4634. [d30973b93211:00287] Read -1, expected 13440, errno = 1
  4635. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4636. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4637. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4638. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4639. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4640. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4641. [d30973b93211:00286] Read -1, expected 5288, errno = 1
  4642. [d30973b93211:00286] Read -1, expected 5296, errno = 1
  4643. [d30973b93211:00286] Read -1, expected 13440, errno = 1
  4644. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4645. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4646. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4647. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4648. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4649. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4650. [d30973b93211:00288] Read -1, expected 5296, errno = 1
  4651. [d30973b93211:00288] Read -1, expected 5288, errno = 1
  4652. [d30973b93211:00288] Read -1, expected 13440, errno = 1
  4653. done ( 0.1 sec)
  4654.  
  4655. Nuclear repulsion Hessian ... done ( 0.0 sec)
  4656.  
  4657. ----------------------------------------------
  4658. Forming right-hand sides of CP-SCF equations ...
  4659. ----------------------------------------------
  4660. One electron integral derivatives ... done ( 0.1 sec)
  4661. Transforming the overlap derivative matrices ... done ( 0.0 sec)
  4662. Making the Q(x) pseudodensities ... done ( 0.0 sec)
  4663. Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.0 sec)
  4664. Calculating energy weighted overlap derivatives ... done ( 0.0 sec)
  4665. Two electron integral derivatives (RI) ... done ( 0.4 sec)
  4666. Exchange-correlation integral derivatives ... done ( 0.5 sec)
  4667. tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.0 sec)
  4668. Response fock operator R(S(x)) (RI) ... done ( 0.2 sec)
  4669. XC Response fock operator R(S(x)) ... done ( 0.2 sec)
  4670. tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec)
  4671. Transforming and finalizing RHSs ... done ( 0.0 sec)
  4672.  
  4673. ----------------------------------------------
  4674. Solving the CP-SCF equations (RI) ...
  4675. ----------------------------------------------
  4676. Iteration 0: MaxR= 0.226958955
  4677. Iteration 1: MaxR= 0.237445427
  4678. Iteration 2: MaxR= 0.007617313
  4679. Iteration 3: MaxR= 0.002294953
  4680. Iteration 4: MaxR= 0.000489988
  4681. Iteration 5: MaxR= 0.000056313
  4682. Iteration 6: MaxR= 0.000006631
  4683. Iteration 7: MaxR= 0.000000661
  4684. Iteration 8: MaxR= 0.000000060
  4685. Iteration 9: MaxR= 0.000000003
  4686. Iteration 10: MaxR= 0.000000000
  4687. *** THE CP-SCF HAS CONVERGED ***
  4688.  
  4689. ... done ( 4.4 sec)
  4690. Forming perturbed density Hessian contributions ... done ( 0.0 sec)
  4691. Making the perturbed densities ... done ( 0.0 sec)
  4692. 2nd integral derivative contribs (RI) ... done ( 0.4 sec)
  4693. Exchange-correlation Hessian ... done ( 0.8 sec)
  4694. Dispersion correction in the Hessian ... done ( 0.4 sec)
  4695. Dipol derivatives ... done ( 0.1 sec)
  4696.  
  4697. Total SCF Hessian time: 0 days 0 hours 0 min 8 sec
  4698.  
  4699. Writing the Hessian file to the disk ... done
  4700.  
  4701.  
  4702. Maximum memory used throughout the entire calculation: 131.4 MB
  4703.  
  4704. -----------------------
  4705. VIBRATIONAL FREQUENCIES
  4706. -----------------------
  4707.  
  4708. Scaling factor for frequencies = 1.000000000 (already applied!)
  4709.  
  4710. 0: 0.00 cm**-1
  4711. 1: 0.00 cm**-1
  4712. 2: 0.00 cm**-1
  4713. 3: 0.00 cm**-1
  4714. 4: 0.00 cm**-1
  4715. 5: 0.00 cm**-1
  4716. 6: 1607.88 cm**-1
  4717. 7: 3680.99 cm**-1
  4718. 8: 3779.66 cm**-1
  4719.  
  4720.  
  4721. ------------
  4722. NORMAL MODES
  4723. ------------
  4724.  
  4725. These modes are the Cartesian displacements weighted by the diagonal matrix
  4726. M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom
  4727. Thus, these vectors are normalized but *not* orthogonal
  4728.  
  4729. 0 1 2 3 4 5
  4730. 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
  4731. 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
  4732. 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
  4733. 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
  4734. 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
  4735. 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
  4736. 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
  4737. 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
  4738. 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
  4739. 6 7 8
  4740. 0 0.000000 -0.000000 -0.069156
  4741. 1 0.000000 0.000000 0.000000
  4742. 2 0.070086 -0.050669 0.000000
  4743. 3 0.433800 0.580537 0.548826
  4744. 4 0.000000 0.000000 0.000000
  4745. 5 -0.556203 0.402111 0.443169
  4746. 6 -0.433800 -0.580537 0.548826
  4747. 7 0.000000 0.000000 0.000000
  4748. 8 -0.556203 0.402111 -0.443169
  4749.  
  4750.  
  4751. -----------
  4752. IR SPECTRUM
  4753. -----------
  4754.  
  4755. Mode freq (cm**-1) T**2 TX TY TZ
  4756. -------------------------------------------------------------------
  4757. 6: 1607.88 48.144274 ( -0.000000 0.000000 -6.938607)
  4758. 7: 3680.99 2.545180 ( 0.000000 0.000000 1.595362)
  4759. 8: 3779.66 20.702720 ( 4.550024 -0.000000 -0.000000)
  4760.  
  4761. The first frequency considered to be a vibration is 6
  4762. The total number of vibrations considered is 3
  4763.  
  4764.  
  4765. --------------------------
  4766. THERMOCHEMISTRY AT 298.15K
  4767. --------------------------
  4768.  
  4769. Temperature ... 298.15 K
  4770. Pressure ... 1.00 atm
  4771. Total Mass ... 18.02 AMU
  4772.  
  4773. Throughout the following assumptions are being made:
  4774. (1) The electronic state is orbitally nondegenerate
  4775. (2) There are no thermally accessible electronically excited states
  4776. (3) Hindered rotations indicated by low frequency modes are not
  4777. treated as such but are treated as vibrations and this may
  4778. cause some error
  4779. (4) All equations used are the standard statistical mechanics
  4780. equations for an ideal gas
  4781. (5) All vibrations are strictly harmonic
  4782.  
  4783. freq. 1607.88 E(vib) ... 0.00
  4784. freq. 3680.99 E(vib) ... 0.00
  4785. freq. 3779.66 E(vib) ... 0.00
  4786.  
  4787. ------------
  4788. INNER ENERGY
  4789. ------------
  4790.  
  4791. The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans)
  4792. E(el) - is the total energy from the electronic structure calculation
  4793. = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc)
  4794. E(ZPE) - the the zero temperature vibrational energy from the frequency calculation
  4795. E(vib) - the the finite temperature correction to E(ZPE) due to population
  4796. of excited vibrational states
  4797. E(rot) - is the rotational thermal energy
  4798. E(trans)- is the translational thermal energy
  4799.  
  4800. Summary of contributions to the inner energy U:
  4801. Electronic energy ... -76.36123048 Eh
  4802. Zero point energy ... 0.02065964 Eh 12.96 kcal/mol
  4803. Thermal vibrational correction ... 0.00000313 Eh 0.00 kcal/mol
  4804. Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol
  4805. Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol
  4806. -----------------------------------------------------------------------
  4807. Total thermal energy -76.33773518 Eh
  4808.  
  4809.  
  4810. Summary of corrections to the electronic energy:
  4811. (perhaps to be used in another calculation)
  4812. Total thermal correction 0.00283567 Eh 1.78 kcal/mol
  4813. Non-thermal (ZPE) correction 0.02065964 Eh 12.96 kcal/mol
  4814. -----------------------------------------------------------------------
  4815. Total correction 0.02349531 Eh 14.74 kcal/mol
  4816.  
  4817.  
  4818. --------
  4819. ENTHALPY
  4820. --------
  4821.  
  4822. The enthalpy is H = U + kB*T
  4823. kB is Boltzmann's constant
  4824. Total free energy ... -76.33773518 Eh
  4825. Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol
  4826. -----------------------------------------------------------------------
  4827. Total Enthalpy ... -76.33679097 Eh
  4828.  
  4829.  
  4830. Note: Rotational entropy computed according to Herzberg
  4831. Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945
  4832. Point Group: C2v, Symmetry Number: 2
  4833. Rotational constants in cm-1: 25.082590 14.524493 9.198150
  4834.  
  4835. Vibrational entropy computed according to the QRRHO of S. Grimme
  4836. Chem.Eur.J. 2012 18 9955
  4837.  
  4838.  
  4839. -------
  4840. ENTROPY
  4841. -------
  4842.  
  4843. The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans))
  4844. S(el) - electronic entropy
  4845. S(vib) - vibrational entropy
  4846. S(rot) - rotational entropy
  4847. S(trans)- translational entropy
  4848. The entropies will be listed as mutliplied by the temperature to get
  4849. units of energy
  4850.  
  4851. Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol
  4852. Vibrational entropy ... 0.00000353 Eh 0.00 kcal/mol
  4853. Rotational entropy ... 0.00502439 Eh 3.15 kcal/mol
  4854. Translational entropy ... 0.01644380 Eh 10.32 kcal/mol
  4855. -----------------------------------------------------------------------
  4856. Final entropy term ... 0.02147172 Eh 13.47 kcal/mol
  4857.  
  4858. In case the symmetry of your molecule has not been determined correctly
  4859. or in case you have a reason to use a different symmetry number we print
  4860. out the resulting rotational entropy values for sn=1,12 :
  4861. --------------------------------------------------------
  4862. | sn= 1 | S(rot)= 0.00567885 Eh 3.56 kcal/mol|
  4863. | sn= 2 | S(rot)= 0.00502439 Eh 3.15 kcal/mol|
  4864. | sn= 3 | S(rot)= 0.00464156 Eh 2.91 kcal/mol|
  4865. | sn= 4 | S(rot)= 0.00436993 Eh 2.74 kcal/mol|
  4866. | sn= 5 | S(rot)= 0.00415925 Eh 2.61 kcal/mol|
  4867. | sn= 6 | S(rot)= 0.00398710 Eh 2.50 kcal/mol|
  4868. | sn= 7 | S(rot)= 0.00384155 Eh 2.41 kcal/mol|
  4869. | sn= 8 | S(rot)= 0.00371548 Eh 2.33 kcal/mol|
  4870. | sn= 9 | S(rot)= 0.00360427 Eh 2.26 kcal/mol|
  4871. | sn=10 | S(rot)= 0.00350479 Eh 2.20 kcal/mol|
  4872. | sn=11 | S(rot)= 0.00341480 Eh 2.14 kcal/mol|
  4873. | sn=12 | S(rot)= 0.00333264 Eh 2.09 kcal/mol|
  4874. --------------------------------------------------------
  4875.  
  4876.  
  4877. -------------------
  4878. GIBBS FREE ENERGY
  4879. -------------------
  4880.  
  4881. The Gibbs free energy is G = H - T*S
  4882.  
  4883. Total enthalpy ... -76.33679097 Eh
  4884. Total entropy correction ... -0.02147172 Eh -13.47 kcal/mol
  4885. -----------------------------------------------------------------------
  4886. Final Gibbs free energy ... -76.35826269 Eh
  4887.  
  4888. For completeness - the Gibbs free energy minus the electronic energy
  4889. G-E(el) ... 0.00296779 Eh 1.86 kcal/mol
  4890.  
  4891. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4892. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4893. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4894. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4895. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4896. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4897. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4898. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4899. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4900. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4901. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4902. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4903. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4904. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4905. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4906. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4907. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4908. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4909. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4910. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4911. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4912. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4913. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4914. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4915. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4916. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4917. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4918. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4919. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4920. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4921. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4922. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4923. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4924. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4925. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4926. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4927. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4928. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4929. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4930. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4931. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4932. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4933. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4934. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4935. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4936. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4937. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4938. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4939. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4940. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4941. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4942. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4943. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4944. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4945. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4946. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4947. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4948. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4949. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4950. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4951. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4952. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4953. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4954. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4955. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4956. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4957. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4958. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4959. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4960. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4961. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4962. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4963. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4964. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4965. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4966. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4967. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4968. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4969. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4970. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4971. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4972. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4973. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4974. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4975. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4976. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4977. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4978. [d30973b93211:00305] Read -1, expected 8192, errno = 1
  4979. [d30973b93211:00305] Read -1, expected 6040, errno = 1
  4980. [d30973b93211:00306] Read -1, expected 8192, errno = 1
  4981. [d30973b93211:00307] Read -1, expected 8192, errno = 1
  4982. [d30973b93211:00306] Read -1, expected 6040, errno = 1
  4983. [d30973b93211:00307] Read -1, expected 6040, errno = 1
  4984. [d30973b93211:00306] Read -1, expected 251800, errno = 1
  4985. [d30973b93211:00305] Read -1, expected 251800, errno = 1
  4986. [d30973b93211:00307] Read -1, expected 251800, errno = 1
  4987.  
  4988. Timings for individual modules:
  4989.  
  4990. Sum of individual times ... 68.669 sec (= 1.144 min)
  4991. GTO integral calculation ... 35.139 sec (= 0.586 min) 51.2 %
  4992. SCF iterations ... 21.852 sec (= 0.364 min) 31.8 %
  4993. SCF Gradient evaluation ... 3.171 sec (= 0.053 min) 4.6 %
  4994. Geometry relaxation ... 0.193 sec (= 0.003 min) 0.3 %
  4995. Analytical frequency calculation... 8.315 sec (= 0.139 min) 12.1 %
  4996. ****ORCA TERMINATED NORMALLY****
  4997. TOTAL RUN TIME: 0 days 0 hours 1 minutes 9 seconds 408 msec
  4998.  
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