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  1. **************************************************************************
  2. ** QUICK **
  3. ** **
  4. ** Copyright (c) 2011 **
  5. ** Regents of the University of Florida **
  6. ** All Rights Reserved. **
  7. ** **
  8. ** This software provided pursuant to a license agreement containing **
  9. ** restrictions on its disclosure, duplication, and use. This software **
  10. ** contains confidential and proprietary information, and may not be **
  11. ** extracted or distributed, in whole or in part, for any purpose **
  12. ** whatsoever, without the express written permission of the authors. **
  13. ** This notice, and the associated author list, must be attached to **
  14. ** all copies, or extracts, of this software. Any additional **
  15. ** restrictions set forth in the license agreement also apply to this **
  16. ** software. **
  17. **************************************************************************
  18.  
  19. Cite this work as:
  20. Miao, Y.: He, X.: Ayers,K: Brothers, E.: Merz,K. M. QUICK;
  21. University of Florida, Gainesville, FL, 2010
  22.  
  23. If you have any comment or queries, please send email for technic support:
  24. quick@qtp.ufl.edu
  25.  
  26. TASK STARTS ON: Mon Mar 18 22:23:46 2019
  27. INPUT FILE : waterhf.in
  28. OUTPUT FILE: waterhf.out
  29. DATE FILE : waterhf.dat
  30. BASIS SET PATH: /mnt/home/manathun/Work/QUICK/basis
  31.  
  32. |------------ CUDA INFORMATION ---------------
  33. | CUDA version of Quick in use
  34. | Implemented by
  35. | Yipu Miao (Florida)
  36. | CAUTION: CUDA Quick is currently experimental
  37. | and you may at risk to use it. Be sure
  38. | to check result carelly. Advise or
  39. | bug report are welcome.
  40. |---------------------------------------------
  41.  
  42. |------------ GPU INFORMATION ---------------
  43. | CUDA ENABLED DEVICE : 8
  44. | CUDA DEVICE IN USE : 0
  45. | CUDA DEVICE NAME : Tesla K80
  46. | CUDA DEVICE PM : 13
  47. | CUDA DEVICE CORE FREQ(GHZ) : 0.82
  48. | CUDA DEVICE MEMORY SIZE (MB): 12206
  49. | SUPPORTING CUDA VERSION : 3.7
  50. |--------------------------------------------
  51.  
  52. @ Read Job And Atom
  53.  
  54. -------------------------------------
  55. KEYWORD=HF BASIS=STO-3G CUTOFF=1.0D-10 ENERGY DENSERMS=1.0D-8 DEBUG
  56. -------------------------------------
  57. ============== JOB CARD =============
  58. | METHOD = HATREE FOCK
  59. | DIRECT SCF
  60. | SAD INITAL GUESS
  61. | USE DIIS SCF
  62. | PRINT ENERGY EVERY CYCLE
  63. | DEBUG MODE
  64. | MAX SCF CYCLES = 200
  65. | MAX DIIS CYCLES = 10
  66. | DELTA DENSITY START CYCLE = 1000
  67. | COMPUATIONAL CUTOFF:
  68. | TWO-e INTEGRAL = 0.100E-09
  69. | BASIS SET PRIME = 0.100E-19
  70. | MATRIX ELEMENTS = 0.100E-09
  71. | BASIS FUNCTION = 0.100E-09
  72. | DENSITY MATRIX MAXIMUM RMS FOR CONVERGENCE = 0.100E-07
  73. | BASIS SET = STO-3G
  74. | BASIS FILE = /mnt/home/manathun/Work/QUICK/basis/STO-3G
  75.  
  76. @ Finish reading job
  77.  
  78.  
  79. @ Begin SAD initial guess
  80.  
  81. For Atom Kind = 1
  82. ELEMENT = O
  83. FOR BASIS SET 1
  84. BASIS FUNCTON 1 ON ATOM 1
  85. THIS IS AN 000 FUNCTION
  86. THERE ARE 3 CONTRACTED GAUSSIANS
  87. 130.709320 0.154329
  88. 23.808861 0.535328
  89. 6.443608 0.444635
  90. CONS = 1.000000
  91. KLMN = 0 0 0
  92. FOR BASIS SET 2
  93. BASIS FUNCTON 2 ON ATOM 1
  94. THIS IS AN 000 FUNCTION
  95. THERE ARE 3 CONTRACTED GAUSSIANS
  96. 5.033151 -0.099967
  97. 1.169596 0.399513
  98. 0.380389 0.700115
  99. CONS = 1.000000
  100. KLMN = 0 0 0
  101. FOR BASIS SET 3
  102. BASIS FUNCTON 3 ON ATOM 1
  103. THIS IS AN 100 FUNCTION
  104. THERE ARE 3 CONTRACTED GAUSSIANS
  105. 5.033151 0.155916
  106. 1.169596 0.607684
  107. 0.380389 0.391957
  108. CONS = 1.000000
  109. KLMN = 1 0 0
  110. FOR BASIS SET 4
  111. BASIS FUNCTON 4 ON ATOM 1
  112. THIS IS AN 010 FUNCTION
  113. THERE ARE 3 CONTRACTED GAUSSIANS
  114. 5.033151 0.155916
  115. 1.169596 0.607684
  116. 0.380389 0.391957
  117. CONS = 1.000000
  118. KLMN = 0 1 0
  119. FOR BASIS SET 5
  120. BASIS FUNCTON 5 ON ATOM 1
  121. THIS IS AN 001 FUNCTION
  122. THERE ARE 3 CONTRACTED GAUSSIANS
  123. 5.033151 0.155916
  124. 1.169596 0.607684
  125. 0.380389 0.391957
  126. CONS = 1.000000
  127. KLMN = 0 0 1
  128. FOR ATOM 1
  129. FIRST BASIS 1 LAST BASIS 5
  130. FIRST SHELL BASIS **** LAST SHELL BASIS****
  131.  
  132. FOR SHELL 1
  133. KSTART = 1
  134. KATOM = 1
  135. KTYPE = 1
  136. KPRIM = 3
  137. QNUMBER = 0
  138. QSTART = 0
  139. QFINAL = 0
  140. KSUMTYPE = 1
  141. Qsbasis = 0 0 0 0
  142. Qfbasis = 0 0 0 0
  143.  
  144. FOR SHELL 2
  145. KSTART = 4
  146. KATOM = 1
  147. KTYPE = 4
  148. KPRIM = 3
  149. QNUMBER = 1
  150. QSTART = 0
  151. QFINAL = 1
  152. KSUMTYPE = 2
  153. Qsbasis = 0 1 0 0
  154. Qfbasis = 0 3 0 0
  155.  
  156. BASIS FUNCTIONS = 5
  157. MadD 1 1 1.0000000000
  158. MadD 2 2 1.0000000000
  159. MadD 3 3 1.0000000000
  160. MadD 4 4 1.0000000000
  161. MadD 5 5 1.0000000000
  162.  
  163. @ Begin Energy Calculation
  164.  
  165. THE OVERLAP MATRIX
  166. 1 2 3 4 5
  167. 1 1.0000000000
  168. 2 0.2367039365 1.0000000000
  169. 3 0.0000000000 0.0000000000 1.0000000000
  170. 4 0.0000000000 0.0000000000 0.0000000000 1.0000000000
  171. 5 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000
  172. THE X MATRIX
  173. 1 2 3 4 5
  174. 1 1.0219108788
  175. 2 -0.1226884548 1.0219108788
  176. 3 0.0000000007 -0.0000000003 1.0000000000
  177. 4 -0.0000000005 0.0000000002 0.0000000000 1.0000000000
  178. 5 -0.0000000005 -0.0000000002 0.0000000000 0.0000000000 1.0000000000
  179.  
  180.  
  181. ALPHA DENSITY MATRIX AT START OF CYCLE 1
  182. DENSEA[ 1, 1]= 1.0000000000
  183. DENSEA[ 2, 1]= 0.0000000000
  184. DENSEA[ 3, 1]= 0.0000000000
  185. DENSEA[ 4, 1]= 0.0000000000
  186. DENSEA[ 5, 1]= 0.0000000000
  187. DENSEA[ 1, 2]= 0.0000000000
  188. DENSEA[ 2, 2]= 1.0000000000
  189. DENSEA[ 3, 2]= 0.0000000000
  190. DENSEA[ 4, 2]= 0.0000000000
  191. DENSEA[ 5, 2]= 0.0000000000
  192. DENSEA[ 1, 3]= 0.0000000000
  193. DENSEA[ 2, 3]= 0.0000000000
  194. DENSEA[ 3, 3]= 1.0000000000
  195. DENSEA[ 4, 3]= 0.0000000000
  196. DENSEA[ 5, 3]= 0.0000000000
  197. DENSEA[ 1, 4]= 0.0000000000
  198. DENSEA[ 2, 4]= 0.0000000000
  199. DENSEA[ 3, 4]= 0.0000000000
  200. DENSEA[ 4, 4]= 1.0000000000
  201. DENSEA[ 5, 4]= 0.0000000000
  202. DENSEA[ 1, 5]= 0.0000000000
  203. DENSEA[ 2, 5]= 0.0000000000
  204. DENSEA[ 3, 5]= 0.0000000000
  205. DENSEA[ 4, 5]= 0.0000000000
  206. DENSEA[ 5, 5]= 1.0000000000
  207.  
  208.  
  209. BETA DENSITY MATRIX AT START OF CYCLE 1
  210. DENSEB[ 1, 1]= 0.6000000100
  211. DENSEB[ 2, 1]= 0.0000000000
  212. DENSEB[ 3, 1]= 0.0000000000
  213. DENSEB[ 4, 1]= 0.0000000000
  214. DENSEB[ 5, 1]= 0.0000000000
  215. DENSEB[ 1, 2]= 0.0000000000
  216. DENSEB[ 2, 2]= 0.6000000100
  217. DENSEB[ 3, 2]= 0.0000000000
  218. DENSEB[ 4, 2]= 0.0000000000
  219. DENSEB[ 5, 2]= 0.0000000000
  220. DENSEB[ 1, 3]= 0.0000000000
  221. DENSEB[ 2, 3]= 0.0000000000
  222. DENSEB[ 3, 3]= 0.6000000100
  223. DENSEB[ 4, 3]= 0.0000000000
  224. DENSEB[ 5, 3]= 0.0000000000
  225. DENSEB[ 1, 4]= 0.0000000000
  226. DENSEB[ 2, 4]= 0.0000000000
  227. DENSEB[ 3, 4]= 0.0000000000
  228. DENSEB[ 4, 4]= 0.6000000100
  229. DENSEB[ 5, 4]= 0.0000000000
  230. DENSEB[ 1, 5]= 0.0000000000
  231. DENSEB[ 2, 5]= 0.0000000000
  232. DENSEB[ 3, 5]= 0.0000000000
  233. DENSEB[ 4, 5]= 0.0000000000
  234. DENSEB[ 5, 5]= 0.6000000100
  235.  
  236.  
  237. ALPHA OPERATOR MATRIX AT START OF CYCLE 1
  238. OPERATORA[ 1, 1]= -21.8082999622
  239. OPERATORA[ 2, 1]= -5.6336248087
  240. OPERATORA[ 3, 1]= 0.0000000000
  241. OPERATORA[ 4, 1]= 0.0000000000
  242. OPERATORA[ 5, 1]= 0.0000000000
  243. OPERATORA[ 1, 2]= -5.6336248087
  244. OPERATORA[ 2, 2]= -2.7198719517
  245. OPERATORA[ 3, 2]= 0.0000000000
  246. OPERATORA[ 4, 2]= 0.0000000000
  247. OPERATORA[ 5, 2]= 0.0000000000
  248. OPERATORA[ 1, 3]= 0.0000000000
  249. OPERATORA[ 2, 3]= 0.0000000000
  250. OPERATORA[ 3, 3]= -0.6171098051
  251. OPERATORA[ 4, 3]= 0.0000000000
  252. OPERATORA[ 5, 3]= 0.0000000000
  253. OPERATORA[ 1, 4]= 0.0000000000
  254. OPERATORA[ 2, 4]= 0.0000000000
  255. OPERATORA[ 3, 4]= 0.0000000000
  256. OPERATORA[ 4, 4]= -0.6171098051
  257. OPERATORA[ 5, 4]= 0.0000000000
  258. OPERATORA[ 1, 5]= 0.0000000000
  259. OPERATORA[ 2, 5]= 0.0000000000
  260. OPERATORA[ 3, 5]= 0.0000000000
  261. OPERATORA[ 4, 5]= 0.0000000000
  262. OPERATORA[ 5, 5]= -0.6171098051
  263.  
  264. SCF CYCLE = 1 TIME = 0.01
  265. RMS CHANGE = 0.238978E+00 MAX CHANGE= 0.504578E+00
  266.  
  267.  
  268. ALPHA DENSITY MATRIX AT START OF CYCLE 2
  269. DENSEA[ 1, 1]= 1.0593543011
  270. DENSEA[ 2, 1]= -0.2507533332
  271. DENSEA[ 3, 1]= 0.0000000014
  272. DENSEA[ 4, 1]= -0.0000000010
  273. DENSEA[ 5, 1]= -0.0000000009
  274. DENSEA[ 1, 2]= -0.2507533332
  275. DENSEA[ 2, 2]= 1.0593543011
  276. DENSEA[ 3, 2]= -0.0000000006
  277. DENSEA[ 4, 2]= 0.0000000004
  278. DENSEA[ 5, 2]= -0.0000000003
  279. DENSEA[ 1, 3]= 0.0000000014
  280. DENSEA[ 2, 3]= -0.0000000006
  281. DENSEA[ 3, 3]= 1.0000000000
  282. DENSEA[ 4, 3]= -0.0000000000
  283. DENSEA[ 5, 3]= 0.0000000000
  284. DENSEA[ 1, 4]= -0.0000000010
  285. DENSEA[ 2, 4]= 0.0000000004
  286. DENSEA[ 3, 4]= -0.0000000000
  287. DENSEA[ 4, 4]= 1.0000000000
  288. DENSEA[ 5, 4]= 0.0000000000
  289. DENSEA[ 1, 5]= -0.0000000009
  290. DENSEA[ 2, 5]= -0.0000000003
  291. DENSEA[ 3, 5]= 0.0000000000
  292. DENSEA[ 4, 5]= 0.0000000000
  293. DENSEA[ 5, 5]= 1.0000000000
  294.  
  295.  
  296. BETA DENSITY MATRIX AT START OF CYCLE 2
  297. DENSEB[ 1, 1]= 1.0593543011
  298. DENSEB[ 2, 1]= -0.2507533332
  299. DENSEB[ 3, 1]= 0.0000000014
  300. DENSEB[ 4, 1]= -0.0000000011
  301. DENSEB[ 5, 1]= -0.0000000010
  302. DENSEB[ 1, 2]= -0.2507533332
  303. DENSEB[ 2, 2]= 1.0593543011
  304. DENSEB[ 3, 2]= -0.0000000005
  305. DENSEB[ 4, 2]= 0.0000000004
  306. DENSEB[ 5, 2]= -0.0000000001
  307. DENSEB[ 1, 3]= 0.0000000014
  308. DENSEB[ 2, 3]= -0.0000000005
  309. DENSEB[ 3, 3]= 0.7612115917
  310. DENSEB[ 4, 3]= 0.2695117030
  311. DENSEB[ 5, 3]= -0.3303512469
  312. DENSEB[ 1, 4]= -0.0000000011
  313. DENSEB[ 2, 4]= 0.0000000004
  314. DENSEB[ 3, 4]= 0.2695117030
  315. DENSEB[ 4, 4]= 0.0954222963
  316. DENSEB[ 5, 4]= -0.1169629156
  317. DENSEB[ 1, 5]= -0.0000000010
  318. DENSEB[ 2, 5]= -0.0000000001
  319. DENSEB[ 3, 5]= -0.3303512469
  320. DENSEB[ 4, 5]= -0.1169629156
  321. DENSEB[ 5, 5]= 0.1433661121
  322.  
  323.  
  324. ALPHA OPERATOR MATRIX AT START OF CYCLE 2
  325. OPERATORA[ 1, 1]= -20.3024345780
  326. OPERATORA[ 2, 1]= -5.2029148243
  327. OPERATORA[ 3, 1]= -0.0000000014
  328. OPERATORA[ 4, 1]= 0.0000000010
  329. OPERATORA[ 5, 1]= 0.0000000010
  330. OPERATORA[ 1, 2]= -5.2029148243
  331. OPERATORA[ 2, 2]= -2.5545228587
  332. OPERATORA[ 3, 2]= -0.0000000000
  333. OPERATORA[ 4, 2]= 0.0000000000
  334. OPERATORA[ 5, 2]= 0.0000000003
  335. OPERATORA[ 1, 3]= -0.0000000014
  336. OPERATORA[ 2, 3]= -0.0000000000
  337. OPERATORA[ 3, 3]= -0.4781135203
  338. OPERATORA[ 4, 3]= 0.0255736664
  339. OPERATORA[ 5, 3]= -0.0313466632
  340. OPERATORA[ 1, 4]= 0.0000000010
  341. OPERATORA[ 2, 4]= 0.0000000000
  342. OPERATORA[ 3, 4]= 0.0255736664
  343. OPERATORA[ 4, 4]= -0.5412895277
  344. OPERATORA[ 5, 4]= -0.0110984813
  345. OPERATORA[ 1, 5]= 0.0000000010
  346. OPERATORA[ 2, 5]= 0.0000000003
  347. OPERATORA[ 3, 5]= -0.0313466632
  348. OPERATORA[ 4, 5]= -0.0110984813
  349. OPERATORA[ 5, 5]= -0.5367401922
  350.  
  351. SCF CYCLE = 2 TIME = 0.01
  352. RMS CHANGE = 0.307220E-10 MAX CHANGE= 0.827385E-10
  353. CONVERGED!!!!!
  354. Madu USCF called
  355. ELECTRONIC ENERGY = 0.000000000
  356. CORE_CORE REPULSION = 0.000000000
  357. TOTAL ENERGY = 0.000000000
  358.  
  359. @ End Energy calculation
  360.  
  361. MadD 1 1 1.0593543011
  362. MadD 1 2 -0.2507533332
  363. MadD 1 3 0.0000000014
  364. MadD 1 4 -0.0000000011
  365. MadD 1 5 -0.0000000010
  366. MadD 2 1 -0.2507533332
  367. MadD 2 2 1.0593543011
  368. MadD 2 3 -0.0000000006
  369. MadD 2 4 0.0000000005
  370. MadD 2 5 -0.0000000001
  371. MadD 3 1 0.0000000014
  372. MadD 3 2 -0.0000000006
  373. MadD 3 3 0.7612115917
  374. MadD 3 4 0.2695117030
  375. MadD 3 5 -0.3303512469
  376. MadD 4 1 -0.0000000011
  377. MadD 4 2 0.0000000005
  378. MadD 4 3 0.2695117030
  379. MadD 4 4 0.0954222963
  380. MadD 4 5 -0.1169629156
  381. MadD 5 1 -0.0000000010
  382. MadD 5 2 -0.0000000001
  383. MadD 5 3 -0.3303512469
  384. MadD 5 4 -0.1169629156
  385. MadD 5 5 0.1433661121
  386. For Atom Kind = 2
  387. ELEMENT = H
  388. FOR BASIS SET 1
  389. BASIS FUNCTON 1 ON ATOM 1
  390. THIS IS AN 000 FUNCTION
  391. THERE ARE 3 CONTRACTED GAUSSIANS
  392. 3.425251 0.154329
  393. 0.623914 0.535328
  394. 0.168855 0.444635
  395. CONS = 1.000000
  396. KLMN = 0 0 0
  397. FOR ATOM 1
  398. FIRST BASIS 1 LAST BASIS 1
  399. FIRST SHELL BASIS **** LAST SHELL BASIS****
  400.  
  401. FOR SHELL 1
  402. KSTART = 1
  403. KATOM = 1
  404. KTYPE = 1
  405. KPRIM = 3
  406. QNUMBER = 0
  407. QSTART = 0
  408. QFINAL = 0
  409. KSUMTYPE = 1
  410. Qsbasis = 0 0 0 0
  411. Qfbasis = 0 0 0 0
  412.  
  413. BASIS FUNCTIONS = 1
  414. MadD 1 1 1.0000000000
  415.  
  416. @ Begin Energy Calculation
  417.  
  418. THE OVERLAP MATRIX
  419. 1
  420. 1 1.0000000000
  421. THE X MATRIX
  422. 1
  423. 1 1.0000000000
  424.  
  425.  
  426. ALPHA DENSITY MATRIX AT START OF CYCLE 1
  427. DENSEA[ 1, 1]= 1.0000000000
  428.  
  429.  
  430. BETA DENSITY MATRIX AT START OF CYCLE 1
  431. DENSEB[ 1, 1]= 0.0000000100
  432.  
  433.  
  434. ALPHA OPERATOR MATRIX AT START OF CYCLE 1
  435. OPERATORA[ 1, 1]= -0.4665818418
  436.  
  437. SCF CYCLE = 1 TIME = 0.00
  438. RMS CHANGE = 0.100000E-07 MAX CHANGE= 0.100000E-07
  439.  
  440. SCF CYCLE = 2 TIME = 0.00
  441. DIIS CYCLE = 1 MAX ERROR = 0.000000E+00
  442. RMS CHANGE = 0.000000E+00 MAX CHANGE= 0.000000E+00
  443. PREPARED FOR FINAL NO INTERPOLATION ITERATION
  444.  
  445.  
  446. ALPHA DENSITY MATRIX AT START OF CYCLE 3
  447. DENSEA[ 1, 1]= 1.0000000000
  448.  
  449.  
  450. BETA DENSITY MATRIX AT START OF CYCLE 3
  451. DENSEB[ 1, 1]= 0.0000000000
  452.  
  453.  
  454. ALPHA OPERATOR MATRIX AT START OF CYCLE 3
  455. OPERATORA[ 1, 1]= -0.4665818496
  456.  
  457. SCF CYCLE = 3 TIME = 0.00
  458. RMS CHANGE = 0.000000E+00 MAX CHANGE= 0.000000E+00
  459. CONVERGED!!!!!
  460. Madu USCF called
  461. ELECTRONIC ENERGY = 0.000000000
  462. CORE_CORE REPULSION = 0.000000000
  463. TOTAL ENERGY = 0.000000000
  464.  
  465. @ End Energy calculation
  466.  
  467. MadD 1 1 0.0000000000
  468.  
  469. @ Finish SAD initial guess
  470.  
  471.  
  472. @ Begin to Read Mol Info
  473.  
  474. FOR BASIS SET 1
  475. BASIS FUNCTON 1 ON ATOM 1
  476. THIS IS AN 000 FUNCTION
  477. THERE ARE 3 CONTRACTED GAUSSIANS
  478. 130.709320 0.154329
  479. 23.808861 0.535328
  480. 6.443608 0.444635
  481. CONS = 1.000000
  482. KLMN = 0 0 0
  483. FOR BASIS SET 2
  484. BASIS FUNCTON 2 ON ATOM 1
  485. THIS IS AN 000 FUNCTION
  486. THERE ARE 3 CONTRACTED GAUSSIANS
  487. 5.033151 -0.099967
  488. 1.169596 0.399513
  489. 0.380389 0.700115
  490. CONS = 1.000000
  491. KLMN = 0 0 0
  492. FOR BASIS SET 3
  493. BASIS FUNCTON 3 ON ATOM 1
  494. THIS IS AN 100 FUNCTION
  495. THERE ARE 3 CONTRACTED GAUSSIANS
  496. 5.033151 0.155916
  497. 1.169596 0.607684
  498. 0.380389 0.391957
  499. CONS = 1.000000
  500. KLMN = 1 0 0
  501. FOR BASIS SET 4
  502. BASIS FUNCTON 4 ON ATOM 1
  503. THIS IS AN 010 FUNCTION
  504. THERE ARE 3 CONTRACTED GAUSSIANS
  505. 5.033151 0.155916
  506. 1.169596 0.607684
  507. 0.380389 0.391957
  508. CONS = 1.000000
  509. KLMN = 0 1 0
  510. FOR BASIS SET 5
  511. BASIS FUNCTON 5 ON ATOM 1
  512. THIS IS AN 001 FUNCTION
  513. THERE ARE 3 CONTRACTED GAUSSIANS
  514. 5.033151 0.155916
  515. 1.169596 0.607684
  516. 0.380389 0.391957
  517. CONS = 1.000000
  518. KLMN = 0 0 1
  519. FOR BASIS SET 6
  520. BASIS FUNCTON 6 ON ATOM 2
  521. THIS IS AN 000 FUNCTION
  522. THERE ARE 3 CONTRACTED GAUSSIANS
  523. 3.425251 0.154329
  524. 0.623914 0.535328
  525. 0.168855 0.444635
  526. CONS = 1.000000
  527. KLMN = 0 0 0
  528. FOR BASIS SET 7
  529. BASIS FUNCTON 7 ON ATOM 3
  530. THIS IS AN 000 FUNCTION
  531. THERE ARE 3 CONTRACTED GAUSSIANS
  532. 3.425251 0.154329
  533. 0.623914 0.535328
  534. 0.168855 0.444635
  535. CONS = 1.000000
  536. KLMN = 0 0 0
  537. FOR ATOM 1
  538. FIRST BASIS 1 LAST BASIS 5
  539. FIRST SHELL BASIS **** LAST SHELL BASIS****
  540.  
  541. FOR ATOM 2
  542. FIRST BASIS 6 LAST BASIS 6
  543. FIRST SHELL BASIS **** LAST SHELL BASIS****
  544.  
  545. FOR ATOM 3
  546. FIRST BASIS 7 LAST BASIS 7
  547. FIRST SHELL BASIS **** LAST SHELL BASIS****
  548.  
  549. FOR SHELL 1
  550. KSTART = 1
  551. KATOM = 1
  552. KTYPE = 1
  553. KPRIM = 3
  554. QNUMBER = 0
  555. QSTART = 0
  556. QFINAL = 0
  557. KSUMTYPE = 1
  558. Qsbasis = 0 0 0 0
  559. Qfbasis = 0 0 0 0
  560.  
  561. FOR SHELL 2
  562. KSTART = 4
  563. KATOM = 1
  564. KTYPE = 4
  565. KPRIM = 3
  566. QNUMBER = 1
  567. QSTART = 0
  568. QFINAL = 1
  569. KSUMTYPE = 2
  570. Qsbasis = 0 1 0 0
  571. Qfbasis = 0 3 0 0
  572.  
  573. FOR SHELL 3
  574. KSTART = 7
  575. KATOM = 2
  576. KTYPE = 1
  577. KPRIM = 3
  578. QNUMBER = 0
  579. QSTART = 0
  580. QFINAL = 0
  581. KSUMTYPE = 6
  582. Qsbasis = 0 0 0 0
  583. Qfbasis = 0 0 0 0
  584.  
  585. FOR SHELL 4
  586. KSTART = 10
  587. KATOM = 3
  588. KTYPE = 1
  589. KPRIM = 3
  590. QNUMBER = 0
  591. QSTART = 0
  592. QFINAL = 0
  593. KSUMTYPE = 7
  594. Qsbasis = 0 0 0 0
  595. Qfbasis = 0 0 0 0
  596.  
  597.  
  598. =========== Molecule Input ==========
  599. | TOTAL MOLECULAR CHARGE = 0 MULTIPLICITY = 1
  600. | TOTOAL ATOM NUMBER = 3 NUMBER OF ATOM TYPES = 2
  601. | NUMBER OF HYDROGEN ATOM = 2 NUMBER OF NON-HYDROGEN ATOM = 1
  602. | NUMBER OF ELECTRONS = 10
  603.  
  604. -- INPUT GEOMETRY -- :
  605. O -0.0676 -0.3153 0.0000
  606. H 0.8924 -0.3153 0.0000
  607. H -0.3880 0.5896 0.0000
  608.  
  609. -- DISTANCE MATRIX -- :
  610. 1 2 3
  611. 1 0.00000
  612. 2 1.81414 0.00000
  613. 3 1.81414 2.96300 0.00000
  614.  
  615. ============== BASIS INFOS ==============
  616. | BASIS FUNCTIONS = 7
  617. | NSHELL = 4 NPRIM = 12
  618. | JSHELL = 4 JBASIS = 12
  619.  
  620. DENSITY MATRIX AFTER INITIAL GUESS
  621. 1 2 3 4 5
  622. 1 2.11870860
  623. 2 -0.50150667 2.11870860
  624. 3 0.00000000 -0.00000000 1.76121159
  625. 4 -0.00000000 0.00000000 0.26951170 1.09542230
  626. 5 -0.00000000 -0.00000000 -0.33035125 -0.11696292 1.14336611
  627. 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
  628. 7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
  629. 6 7
  630. 6 1.00000000
  631. 7 0.00000000 1.00000000
  632.  
  633. @ End Reading Mol Info
  634.  
  635.  
  636. Madu: Check orbital energy L165 main.f90
  637. Orb 1 0.0000000000
  638. Orb 2 0.0000000000
  639. Orb 3 0.0000000000
  640. Orb 4 0.0000000000
  641. Orb 5 0.0000000000
  642.  
  643. Madu: Check orbital energy L178 main.f90
  644. Orb 1 0.0000000000
  645. Orb 2 0.0000000000
  646. Orb 3 0.0000000000
  647. Orb 4 0.0000000000
  648. Orb 5 0.0000000000
  649.  
  650. Madu: Check orbital energy L205 main.f90
  651. Orb 1 0.0000000000
  652. Orb 2 0.0000000000
  653. Orb 3 0.0000000000
  654. Orb 4 0.0000000000
  655. Orb 5 0.0000000000
  656.  
  657. @ Begin Energy Calculation
  658.  
  659. THE OVERLAP MATRIX
  660. 1 2 3 4 5
  661. 1 1.0000000000
  662. 2 0.2367039365 1.0000000000
  663. 3 0.0000000000 0.0000000000 1.0000000000
  664. 4 0.0000000000 0.0000000000 0.0000000000 1.0000000000
  665. 5 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000
  666. 6 0.0536200859 0.4729709187 0.3924766548 -0.0000000000 0.0000000000
  667. 7 0.0536200859 0.4729709185 -0.1310114015 0.3699647783 0.0000000000
  668. 6 7
  669. 6 1.0000000000
  670. 7 0.2327636224 1.0000000000
  671. THE X MATRIX
  672. 1 2 3 4 5
  673. 1 1.0242127426
  674. 2 -0.1434400116 1.2471259914
  675. 3 -0.0055945828 0.0609806046 1.0963494186
  676. 4 -0.0079161517 0.0862855600 -0.0330573009 1.0729370097
  677. 5 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 1.0000000000
  678. 6 0.0221312282 -0.2968065820 -0.2738664019 0.0224568576 -0.0000000000
  679. 7 0.0221312282 -0.2968065817 0.1125872506 -0.2506615796 -0.0000000000
  680. 6 7
  681. 6 1.2079339654
  682. 7 -0.0836107167 1.2079339651
  683.  
  684. Madu: Check orbital energy L85 getEnergy.f90
  685. Orb 1 0.0000000000
  686. Orb 2 0.0000000000
  687. Orb 3 0.0000000000
  688. Orb 4 0.0000000000
  689. Orb 5 0.0000000000
  690. SCF ENERGY
  691. ------------------------------------------------------------------------------------------------------------------------
  692. NCYC ENERGY DELTA_E SCF_TIME DII_CYC DII_TIME O_TIME DIAG_TIME MAX_ERR RMS_CHG MAX_CHG
  693. ------------------------------------------------------------------------------------------------------------------------
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