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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 22:21:22 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. @ Read Job And Atom
  33.  
  34. -------------------------------------
  35. KEYWORD=HF BASIS=STO-3G CUTOFF=1.0D-10 ENERGY DENSERMS=1.0D-8 DEBUG
  36. -------------------------------------
  37. ============== JOB CARD =============
  38. | METHOD = HATREE FOCK
  39. | DIRECT SCF
  40. | SAD INITAL GUESS
  41. | USE DIIS SCF
  42. | PRINT ENERGY EVERY CYCLE
  43. | DEBUG MODE
  44. | MAX SCF CYCLES = 200
  45. | MAX DIIS CYCLES = 10
  46. | DELTA DENSITY START CYCLE = 1000
  47. | COMPUATIONAL CUTOFF:
  48. | TWO-e INTEGRAL = 0.100E-09
  49. | BASIS SET PRIME = 0.100E-19
  50. | MATRIX ELEMENTS = 0.100E-09
  51. | BASIS FUNCTION = 0.100E-09
  52. | DENSITY MATRIX MAXIMUM RMS FOR CONVERGENCE = 0.100E-07
  53. | BASIS SET = STO-3G
  54. | BASIS FILE = /mnt/home/manathun/Work/QUICK/basis/STO-3G
  55.  
  56. @ Finish reading job
  57.  
  58.  
  59. @ Begin SAD initial guess
  60.  
  61. For Atom Kind = 1
  62. ELEMENT = O
  63. FOR BASIS SET 1
  64. BASIS FUNCTON 1 ON ATOM 1
  65. THIS IS AN 000 FUNCTION
  66. THERE ARE 3 CONTRACTED GAUSSIANS
  67. 130.709320 0.154329
  68. 23.808861 0.535328
  69. 6.443608 0.444635
  70. CONS = 1.000000
  71. KLMN = 0 0 0
  72. FOR BASIS SET 2
  73. BASIS FUNCTON 2 ON ATOM 1
  74. THIS IS AN 000 FUNCTION
  75. THERE ARE 3 CONTRACTED GAUSSIANS
  76. 5.033151 -0.099967
  77. 1.169596 0.399513
  78. 0.380389 0.700115
  79. CONS = 1.000000
  80. KLMN = 0 0 0
  81. FOR BASIS SET 3
  82. BASIS FUNCTON 3 ON ATOM 1
  83. THIS IS AN 100 FUNCTION
  84. THERE ARE 3 CONTRACTED GAUSSIANS
  85. 5.033151 0.155916
  86. 1.169596 0.607684
  87. 0.380389 0.391957
  88. CONS = 1.000000
  89. KLMN = 1 0 0
  90. FOR BASIS SET 4
  91. BASIS FUNCTON 4 ON ATOM 1
  92. THIS IS AN 010 FUNCTION
  93. THERE ARE 3 CONTRACTED GAUSSIANS
  94. 5.033151 0.155916
  95. 1.169596 0.607684
  96. 0.380389 0.391957
  97. CONS = 1.000000
  98. KLMN = 0 1 0
  99. FOR BASIS SET 5
  100. BASIS FUNCTON 5 ON ATOM 1
  101. THIS IS AN 001 FUNCTION
  102. THERE ARE 3 CONTRACTED GAUSSIANS
  103. 5.033151 0.155916
  104. 1.169596 0.607684
  105. 0.380389 0.391957
  106. CONS = 1.000000
  107. KLMN = 0 0 1
  108. FOR ATOM 1
  109. FIRST BASIS 1 LAST BASIS 5
  110. FIRST SHELL BASIS 0 LAST SHELL BASIS 0
  111.  
  112. FOR SHELL 1
  113. KSTART = 1
  114. KATOM = 1
  115. KTYPE = 1
  116. KPRIM = 3
  117. QNUMBER = 0
  118. QSTART = 0
  119. QFINAL = 0
  120. KSUMTYPE = 1
  121. Qsbasis = 0 0 0 0
  122. Qfbasis = 0 0 0 0
  123.  
  124. FOR SHELL 2
  125. KSTART = 4
  126. KATOM = 1
  127. KTYPE = 4
  128. KPRIM = 3
  129. QNUMBER = 1
  130. QSTART = 0
  131. QFINAL = 1
  132. KSUMTYPE = 2
  133. Qsbasis = 0 1 0 0
  134. Qfbasis = 0 3 0 0
  135.  
  136. BASIS FUNCTIONS = 5
  137. MadD 1 1 1.0000000000
  138. MadD 2 2 1.0000000000
  139. MadD 3 3 1.0000000000
  140. MadD 4 4 1.0000000000
  141. MadD 5 5 1.0000000000
  142.  
  143. @ Begin Energy Calculation
  144.  
  145. THE OVERLAP MATRIX
  146. 1 2 3 4 5
  147. 1 1.0000000000
  148. 2 0.2367039365 1.0000000000
  149. 3 0.0000000000 0.0000000000 1.0000000000
  150. 4 0.0000000000 0.0000000000 0.0000000000 1.0000000000
  151. 5 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000
  152. THE X MATRIX
  153. 1 2 3 4 5
  154. 1 1.0219108788
  155. 2 -0.1226884548 1.0219108788
  156. 3 0.0000000007 -0.0000000003 1.0000000000
  157. 4 -0.0000000005 0.0000000002 0.0000000000 1.0000000000
  158. 5 -0.0000000005 -0.0000000002 0.0000000000 0.0000000000 1.0000000000
  159.  
  160.  
  161. ALPHA DENSITY MATRIX AT START OF CYCLE 1
  162. DENSEA[ 1, 1]= 1.0000000000
  163. DENSEA[ 2, 1]= 0.0000000000
  164. DENSEA[ 3, 1]= 0.0000000000
  165. DENSEA[ 4, 1]= 0.0000000000
  166. DENSEA[ 5, 1]= 0.0000000000
  167. DENSEA[ 1, 2]= 0.0000000000
  168. DENSEA[ 2, 2]= 1.0000000000
  169. DENSEA[ 3, 2]= 0.0000000000
  170. DENSEA[ 4, 2]= 0.0000000000
  171. DENSEA[ 5, 2]= 0.0000000000
  172. DENSEA[ 1, 3]= 0.0000000000
  173. DENSEA[ 2, 3]= 0.0000000000
  174. DENSEA[ 3, 3]= 1.0000000000
  175. DENSEA[ 4, 3]= 0.0000000000
  176. DENSEA[ 5, 3]= 0.0000000000
  177. DENSEA[ 1, 4]= 0.0000000000
  178. DENSEA[ 2, 4]= 0.0000000000
  179. DENSEA[ 3, 4]= 0.0000000000
  180. DENSEA[ 4, 4]= 1.0000000000
  181. DENSEA[ 5, 4]= 0.0000000000
  182. DENSEA[ 1, 5]= 0.0000000000
  183. DENSEA[ 2, 5]= 0.0000000000
  184. DENSEA[ 3, 5]= 0.0000000000
  185. DENSEA[ 4, 5]= 0.0000000000
  186. DENSEA[ 5, 5]= 1.0000000000
  187.  
  188.  
  189. BETA DENSITY MATRIX AT START OF CYCLE 1
  190. DENSEB[ 1, 1]= 0.6000000100
  191. DENSEB[ 2, 1]= 0.0000000000
  192. DENSEB[ 3, 1]= 0.0000000000
  193. DENSEB[ 4, 1]= 0.0000000000
  194. DENSEB[ 5, 1]= 0.0000000000
  195. DENSEB[ 1, 2]= 0.0000000000
  196. DENSEB[ 2, 2]= 0.6000000100
  197. DENSEB[ 3, 2]= 0.0000000000
  198. DENSEB[ 4, 2]= 0.0000000000
  199. DENSEB[ 5, 2]= 0.0000000000
  200. DENSEB[ 1, 3]= 0.0000000000
  201. DENSEB[ 2, 3]= 0.0000000000
  202. DENSEB[ 3, 3]= 0.6000000100
  203. DENSEB[ 4, 3]= 0.0000000000
  204. DENSEB[ 5, 3]= 0.0000000000
  205. DENSEB[ 1, 4]= 0.0000000000
  206. DENSEB[ 2, 4]= 0.0000000000
  207. DENSEB[ 3, 4]= 0.0000000000
  208. DENSEB[ 4, 4]= 0.6000000100
  209. DENSEB[ 5, 4]= 0.0000000000
  210. DENSEB[ 1, 5]= 0.0000000000
  211. DENSEB[ 2, 5]= 0.0000000000
  212. DENSEB[ 3, 5]= 0.0000000000
  213. DENSEB[ 4, 5]= 0.0000000000
  214. DENSEB[ 5, 5]= 0.6000000100
  215.  
  216.  
  217. ALPHA OPERATOR MATRIX AT START OF CYCLE 1
  218. OPERATORA[ 1, 1]= -21.8082999622
  219. OPERATORA[ 2, 1]= -5.6336248087
  220. OPERATORA[ 3, 1]= 0.0000000000
  221. OPERATORA[ 4, 1]= 0.0000000000
  222. OPERATORA[ 5, 1]= 0.0000000000
  223. OPERATORA[ 1, 2]= -5.6336248087
  224. OPERATORA[ 2, 2]= -2.7198719517
  225. OPERATORA[ 3, 2]= 0.0000000000
  226. OPERATORA[ 4, 2]= 0.0000000000
  227. OPERATORA[ 5, 2]= 0.0000000000
  228. OPERATORA[ 1, 3]= 0.0000000000
  229. OPERATORA[ 2, 3]= 0.0000000000
  230. OPERATORA[ 3, 3]= -0.6171098051
  231. OPERATORA[ 4, 3]= 0.0000000000
  232. OPERATORA[ 5, 3]= 0.0000000000
  233. OPERATORA[ 1, 4]= 0.0000000000
  234. OPERATORA[ 2, 4]= 0.0000000000
  235. OPERATORA[ 3, 4]= 0.0000000000
  236. OPERATORA[ 4, 4]= -0.6171098051
  237. OPERATORA[ 5, 4]= 0.0000000000
  238. OPERATORA[ 1, 5]= 0.0000000000
  239. OPERATORA[ 2, 5]= 0.0000000000
  240. OPERATORA[ 3, 5]= 0.0000000000
  241. OPERATORA[ 4, 5]= 0.0000000000
  242. OPERATORA[ 5, 5]= -0.6171098051
  243.  
  244. SCF CYCLE = 1 TIME = 0.00
  245. RMS CHANGE = 0.238978E+00 MAX CHANGE= 0.597245E+00
  246.  
  247.  
  248. ALPHA DENSITY MATRIX AT START OF CYCLE 2
  249. DENSEA[ 1, 1]= 1.0593543011
  250. DENSEA[ 2, 1]= -0.2507533332
  251. DENSEA[ 3, 1]= 0.0000000014
  252. DENSEA[ 4, 1]= -0.0000000010
  253. DENSEA[ 5, 1]= -0.0000000009
  254. DENSEA[ 1, 2]= -0.2507533332
  255. DENSEA[ 2, 2]= 1.0593543011
  256. DENSEA[ 3, 2]= -0.0000000006
  257. DENSEA[ 4, 2]= 0.0000000004
  258. DENSEA[ 5, 2]= -0.0000000003
  259. DENSEA[ 1, 3]= 0.0000000014
  260. DENSEA[ 2, 3]= -0.0000000006
  261. DENSEA[ 3, 3]= 1.0000000000
  262. DENSEA[ 4, 3]= 0.0000000000
  263. DENSEA[ 5, 3]= 0.0000000000
  264. DENSEA[ 1, 4]= -0.0000000010
  265. DENSEA[ 2, 4]= 0.0000000004
  266. DENSEA[ 3, 4]= 0.0000000000
  267. DENSEA[ 4, 4]= 1.0000000000
  268. DENSEA[ 5, 4]= 0.0000000000
  269. DENSEA[ 1, 5]= -0.0000000009
  270. DENSEA[ 2, 5]= -0.0000000003
  271. DENSEA[ 3, 5]= 0.0000000000
  272. DENSEA[ 4, 5]= 0.0000000000
  273. DENSEA[ 5, 5]= 1.0000000000
  274.  
  275.  
  276. BETA DENSITY MATRIX AT START OF CYCLE 2
  277. DENSEB[ 1, 1]= 1.0593543011
  278. DENSEB[ 2, 1]= -0.2507533332
  279. DENSEB[ 3, 1]= 0.0000000014
  280. DENSEB[ 4, 1]= -0.0000000010
  281. DENSEB[ 5, 1]= -0.0000000010
  282. DENSEB[ 1, 2]= -0.2507533332
  283. DENSEB[ 2, 2]= 1.0593543011
  284. DENSEB[ 3, 2]= -0.0000000006
  285. DENSEB[ 4, 2]= 0.0000000004
  286. DENSEB[ 5, 2]= -0.0000000001
  287. DENSEB[ 1, 3]= 0.0000000014
  288. DENSEB[ 2, 3]= -0.0000000006
  289. DENSEB[ 3, 3]= 0.0115794861
  290. DENSEB[ 4, 3]= 0.1068340046
  291. DENSEB[ 5, 3]= -0.0056477490
  292. DENSEB[ 1, 4]= -0.0000000010
  293. DENSEB[ 2, 4]= 0.0000000004
  294. DENSEB[ 3, 4]= 0.1068340046
  295. DENSEB[ 4, 4]= 0.9856658952
  296. DENSEB[ 5, 4]= -0.0521069444
  297. DENSEB[ 1, 5]= -0.0000000010
  298. DENSEB[ 2, 5]= -0.0000000001
  299. DENSEB[ 3, 5]= -0.0056477490
  300. DENSEB[ 4, 5]= -0.0521069444
  301. DENSEB[ 5, 5]= 0.0027546186
  302.  
  303.  
  304. ALPHA OPERATOR MATRIX AT START OF CYCLE 2
  305. OPERATORA[ 1, 1]= -20.3024345780
  306. OPERATORA[ 2, 1]= -5.2029148243
  307. OPERATORA[ 3, 1]= -0.0000000014
  308. OPERATORA[ 4, 1]= 0.0000000010
  309. OPERATORA[ 5, 1]= 0.0000000010
  310. OPERATORA[ 1, 2]= -5.2029148243
  311. OPERATORA[ 2, 2]= -2.5545228587
  312. OPERATORA[ 3, 2]= -0.0000000000
  313. OPERATORA[ 4, 2]= 0.0000000000
  314. OPERATORA[ 5, 2]= 0.0000000003
  315. OPERATORA[ 1, 3]= -0.0000000014
  316. OPERATORA[ 2, 3]= -0.0000000000
  317. OPERATORA[ 3, 3]= -0.5492452789
  318. OPERATORA[ 4, 3]= 0.0101373601
  319. OPERATORA[ 5, 3]= -0.0005359086
  320. OPERATORA[ 1, 4]= 0.0000000010
  321. OPERATORA[ 2, 4]= 0.0000000000
  322. OPERATORA[ 3, 4]= 0.0101373601
  323. OPERATORA[ 4, 4]= -0.4568153006
  324. OPERATORA[ 5, 4]= -0.0049443701
  325. OPERATORA[ 1, 5]= 0.0000000010
  326. OPERATORA[ 2, 5]= 0.0000000003
  327. OPERATORA[ 3, 5]= -0.0005359086
  328. OPERATORA[ 4, 5]= -0.0049443701
  329. OPERATORA[ 5, 5]= -0.5500826608
  330.  
  331. SCF CYCLE = 2 TIME = 0.00
  332. RMS CHANGE = 0.343603E-10 MAX CHANGE= 0.977190E-10
  333. CONVERGED!!!!!
  334. Madu USCF called
  335. ELECTRONIC ENERGY = 0.000000000
  336. CORE_CORE REPULSION = 0.000000000
  337. TOTAL ENERGY = 0.000000000
  338.  
  339. @ End Energy calculation
  340.  
  341. MadD 1 1 1.0593543011
  342. MadD 1 2 -0.2507533332
  343. MadD 1 3 0.0000000015
  344. MadD 1 4 -0.0000000011
  345. MadD 1 5 -0.0000000010
  346. MadD 2 1 -0.2507533332
  347. MadD 2 2 1.0593543011
  348. MadD 2 3 -0.0000000007
  349. MadD 2 4 0.0000000004
  350. MadD 2 5 -0.0000000001
  351. MadD 3 1 0.0000000015
  352. MadD 3 2 -0.0000000007
  353. MadD 3 3 0.0115794861
  354. MadD 3 4 0.1068340046
  355. MadD 3 5 -0.0056477490
  356. MadD 4 1 -0.0000000011
  357. MadD 4 2 0.0000000004
  358. MadD 4 3 0.1068340046
  359. MadD 4 4 0.9856658952
  360. MadD 4 5 -0.0521069444
  361. MadD 5 1 -0.0000000010
  362. MadD 5 2 -0.0000000001
  363. MadD 5 3 -0.0056477490
  364. MadD 5 4 -0.0521069444
  365. MadD 5 5 0.0027546186
  366. For Atom Kind = 2
  367. ELEMENT = H
  368. FOR BASIS SET 1
  369. BASIS FUNCTON 1 ON ATOM 1
  370. THIS IS AN 000 FUNCTION
  371. THERE ARE 3 CONTRACTED GAUSSIANS
  372. 3.425251 0.154329
  373. 0.623914 0.535328
  374. 0.168855 0.444635
  375. CONS = 1.000000
  376. KLMN = 0 0 0
  377. FOR ATOM 1
  378. FIRST BASIS 1 LAST BASIS 1
  379. FIRST SHELL BASIS **** LAST SHELL BASIS****
  380.  
  381. FOR SHELL 1
  382. KSTART = 1
  383. KATOM = 1
  384. KTYPE = 1
  385. KPRIM = 3
  386. QNUMBER = 0
  387. QSTART = 0
  388. QFINAL = 0
  389. KSUMTYPE = 1
  390. Qsbasis = 0 0 0 0
  391. Qfbasis = 0 0 0 0
  392.  
  393. BASIS FUNCTIONS = 1
  394. MadD 1 1 1.0000000000
  395.  
  396. @ Begin Energy Calculation
  397.  
  398. THE OVERLAP MATRIX
  399. 1
  400. 1 1.0000000000
  401. THE X MATRIX
  402. 1
  403. 1 1.0000000000
  404.  
  405.  
  406. ALPHA DENSITY MATRIX AT START OF CYCLE 1
  407. DENSEA[ 1, 1]= 1.0000000000
  408.  
  409.  
  410. BETA DENSITY MATRIX AT START OF CYCLE 1
  411. DENSEB[ 1, 1]= 0.0000000100
  412.  
  413.  
  414. ALPHA OPERATOR MATRIX AT START OF CYCLE 1
  415. OPERATORA[ 1, 1]= -0.4665818418
  416.  
  417. SCF CYCLE = 1 TIME = 0.00
  418. RMS CHANGE = 0.100000E-07 MAX CHANGE= 0.100000E-07
  419.  
  420. SCF CYCLE = 2 TIME = 0.00
  421. DIIS CYCLE = 1 MAX ERROR = 0.000000E+00
  422. RMS CHANGE = 0.000000E+00 MAX CHANGE= 0.000000E+00
  423. PREPARED FOR FINAL NO INTERPOLATION ITERATION
  424.  
  425.  
  426. ALPHA DENSITY MATRIX AT START OF CYCLE 3
  427. DENSEA[ 1, 1]= 1.0000000000
  428.  
  429.  
  430. BETA DENSITY MATRIX AT START OF CYCLE 3
  431. DENSEB[ 1, 1]= 0.0000000000
  432.  
  433.  
  434. ALPHA OPERATOR MATRIX AT START OF CYCLE 3
  435. OPERATORA[ 1, 1]= -0.4665818496
  436.  
  437. SCF CYCLE = 3 TIME = 0.00
  438. RMS CHANGE = 0.000000E+00 MAX CHANGE= 0.000000E+00
  439. CONVERGED!!!!!
  440. Madu USCF called
  441. ELECTRONIC ENERGY = 0.000000000
  442. CORE_CORE REPULSION = 0.000000000
  443. TOTAL ENERGY = 0.000000000
  444.  
  445. @ End Energy calculation
  446.  
  447. MadD 1 1 0.0000000000
  448.  
  449. @ Finish SAD initial guess
  450.  
  451.  
  452. @ Begin to Read Mol Info
  453.  
  454. FOR BASIS SET 1
  455. BASIS FUNCTON 1 ON ATOM 1
  456. THIS IS AN 000 FUNCTION
  457. THERE ARE 3 CONTRACTED GAUSSIANS
  458. 130.709320 0.154329
  459. 23.808861 0.535328
  460. 6.443608 0.444635
  461. CONS = 1.000000
  462. KLMN = 0 0 0
  463. FOR BASIS SET 2
  464. BASIS FUNCTON 2 ON ATOM 1
  465. THIS IS AN 000 FUNCTION
  466. THERE ARE 3 CONTRACTED GAUSSIANS
  467. 5.033151 -0.099967
  468. 1.169596 0.399513
  469. 0.380389 0.700115
  470. CONS = 1.000000
  471. KLMN = 0 0 0
  472. FOR BASIS SET 3
  473. BASIS FUNCTON 3 ON ATOM 1
  474. THIS IS AN 100 FUNCTION
  475. THERE ARE 3 CONTRACTED GAUSSIANS
  476. 5.033151 0.155916
  477. 1.169596 0.607684
  478. 0.380389 0.391957
  479. CONS = 1.000000
  480. KLMN = 1 0 0
  481. FOR BASIS SET 4
  482. BASIS FUNCTON 4 ON ATOM 1
  483. THIS IS AN 010 FUNCTION
  484. THERE ARE 3 CONTRACTED GAUSSIANS
  485. 5.033151 0.155916
  486. 1.169596 0.607684
  487. 0.380389 0.391957
  488. CONS = 1.000000
  489. KLMN = 0 1 0
  490. FOR BASIS SET 5
  491. BASIS FUNCTON 5 ON ATOM 1
  492. THIS IS AN 001 FUNCTION
  493. THERE ARE 3 CONTRACTED GAUSSIANS
  494. 5.033151 0.155916
  495. 1.169596 0.607684
  496. 0.380389 0.391957
  497. CONS = 1.000000
  498. KLMN = 0 0 1
  499. FOR BASIS SET 6
  500. BASIS FUNCTON 6 ON ATOM 2
  501. THIS IS AN 000 FUNCTION
  502. THERE ARE 3 CONTRACTED GAUSSIANS
  503. 3.425251 0.154329
  504. 0.623914 0.535328
  505. 0.168855 0.444635
  506. CONS = 1.000000
  507. KLMN = 0 0 0
  508. FOR BASIS SET 7
  509. BASIS FUNCTON 7 ON ATOM 3
  510. THIS IS AN 000 FUNCTION
  511. THERE ARE 3 CONTRACTED GAUSSIANS
  512. 3.425251 0.154329
  513. 0.623914 0.535328
  514. 0.168855 0.444635
  515. CONS = 1.000000
  516. KLMN = 0 0 0
  517. FOR ATOM 1
  518. FIRST BASIS 1 LAST BASIS 5
  519. FIRST SHELL BASIS 0 LAST SHELL BASIS 0
  520.  
  521. FOR ATOM 2
  522. FIRST BASIS 6 LAST BASIS 6
  523. FIRST SHELL BASIS 0 LAST SHELL BASIS 0
  524.  
  525. FOR ATOM 3
  526. FIRST BASIS 7 LAST BASIS 7
  527. FIRST SHELL BASIS 0 LAST SHELL BASIS 0
  528.  
  529. FOR SHELL 1
  530. KSTART = 1
  531. KATOM = 1
  532. KTYPE = 1
  533. KPRIM = 3
  534. QNUMBER = 0
  535. QSTART = 0
  536. QFINAL = 0
  537. KSUMTYPE = 1
  538. Qsbasis = 0 0 0 0
  539. Qfbasis = 0 0 0 0
  540.  
  541. FOR SHELL 2
  542. KSTART = 4
  543. KATOM = 1
  544. KTYPE = 4
  545. KPRIM = 3
  546. QNUMBER = 1
  547. QSTART = 0
  548. QFINAL = 1
  549. KSUMTYPE = 2
  550. Qsbasis = 0 1 0 0
  551. Qfbasis = 0 3 0 0
  552.  
  553. FOR SHELL 3
  554. KSTART = 7
  555. KATOM = 2
  556. KTYPE = 1
  557. KPRIM = 3
  558. QNUMBER = 0
  559. QSTART = 0
  560. QFINAL = 0
  561. KSUMTYPE = 6
  562. Qsbasis = 0 0 0 0
  563. Qfbasis = 0 0 0 0
  564.  
  565. FOR SHELL 4
  566. KSTART = 10
  567. KATOM = 3
  568. KTYPE = 1
  569. KPRIM = 3
  570. QNUMBER = 0
  571. QSTART = 0
  572. QFINAL = 0
  573. KSUMTYPE = 7
  574. Qsbasis = 0 0 0 0
  575. Qfbasis = 0 0 0 0
  576.  
  577.  
  578. =========== Molecule Input ==========
  579. | TOTAL MOLECULAR CHARGE = 0 MULTIPLICITY = 1
  580. | TOTOAL ATOM NUMBER = 3 NUMBER OF ATOM TYPES = 2
  581. | NUMBER OF HYDROGEN ATOM = 2 NUMBER OF NON-HYDROGEN ATOM = 1
  582. | NUMBER OF ELECTRONS = 10
  583.  
  584. -- INPUT GEOMETRY -- :
  585. O -0.0676 -0.3153 0.0000
  586. H 0.8924 -0.3153 0.0000
  587. H -0.3880 0.5896 0.0000
  588.  
  589. -- DISTANCE MATRIX -- :
  590. 1 2 3
  591. 1 0.00000
  592. 2 1.81414 0.00000
  593. 3 1.81414 2.96300 0.00000
  594.  
  595. ============== BASIS INFOS ==============
  596. | BASIS FUNCTIONS = 7
  597. | NSHELL = 4 NPRIM = 12
  598. | JSHELL = 4 JBASIS = 12
  599.  
  600. DENSITY MATRIX AFTER INITIAL GUESS
  601. 1 2 3 4 5
  602. 1 2.11870860
  603. 2 -0.50150667 2.11870860
  604. 3 0.00000000 -0.00000000 1.01157949
  605. 4 -0.00000000 0.00000000 0.10683400 1.98566590
  606. 5 -0.00000000 -0.00000000 -0.00564775 -0.05210694 1.00275462
  607. 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
  608. 7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
  609. 6 7
  610. 6 1.00000000
  611. 7 0.00000000 1.00000000
  612.  
  613. @ End Reading Mol Info
  614.  
  615.  
  616. Madu: Check orbital energy L165 main.f90
  617. Orb 1 0.0000000000
  618. Orb 2 0.0000000000
  619. Orb 3 0.0000000000
  620. Orb 4 0.0000000000
  621. Orb 5 0.0000000000
  622.  
  623. Madu: Check orbital energy L178 main.f90
  624. Orb 1 0.0000000000
  625. Orb 2 0.0000000000
  626. Orb 3 0.0000000000
  627. Orb 4 0.0000000000
  628. Orb 5 0.0000000000
  629.  
  630. Madu: Check orbital energy L205 main.f90
  631. Orb 1 0.0000000000
  632. Orb 2 0.0000000000
  633. Orb 3 0.0000000000
  634. Orb 4 0.0000000000
  635. Orb 5 0.0000000000
  636.  
  637. @ Begin Energy Calculation
  638.  
  639. THE OVERLAP MATRIX
  640. 1 2 3 4 5
  641. 1 1.0000000000
  642. 2 0.2367039365 1.0000000000
  643. 3 0.0000000000 0.0000000000 1.0000000000
  644. 4 0.0000000000 0.0000000000 0.0000000000 1.0000000000
  645. 5 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000
  646. 6 0.0536200859 0.4729709187 0.3924766548 -0.0000000000 0.0000000000
  647. 7 0.0536200859 0.4729709185 -0.1310114015 0.3699647783 0.0000000000
  648. 6 7
  649. 6 1.0000000000
  650. 7 0.2327636224 1.0000000000
  651. THE X MATRIX
  652. 1 2 3 4 5
  653. 1 1.0242127426
  654. 2 -0.1434400116 1.2471259914
  655. 3 -0.0055945828 0.0609806046 1.0963494186
  656. 4 -0.0079161517 0.0862855600 -0.0330573009 1.0729370097
  657. 5 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 1.0000000000
  658. 6 0.0221312282 -0.2968065820 -0.2738664019 0.0224568576 -0.0000000000
  659. 7 0.0221312282 -0.2968065817 0.1125872506 -0.2506615796 -0.0000000000
  660. 6 7
  661. 6 1.2079339654
  662. 7 -0.0836107167 1.2079339651
  663.  
  664. Madu: Check orbital energy L85 getEnergy.f90
  665. Orb 1 0.0000000000
  666. Orb 2 0.0000000000
  667. Orb 3 0.0000000000
  668. Orb 4 0.0000000000
  669. Orb 5 0.0000000000
  670. SCF ENERGY
  671. ------------------------------------------------------------------------------------------------------------------------
  672. NCYC ENERGY DELTA_E SCF_TIME DII_CYC DII_TIME O_TIME DIAG_TIME MAX_ERR RMS_CHG MAX_CHG
  673. ------------------------------------------------------------------------------------------------------------------------
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