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  1. *********************************************************************************************************
  2. ** **
  3. ** .?888888888+. **
  4. ** =88888888888888~. **
  5. ** .78888888888888887 **
  6. ** :888888O+. .. .+ZO **
  7. ** ,88888? $,8.8=. **
  8. ** .8888I=,8:$Z.,+7ZI=. 88888 8888: **
  9. ** =888~$~7=:888888888888Z 88888 8888: **
  10. ** I88Z~=~78888888888888888? 88888 8888: **
  11. ** 788:7?:8888888: . I8888888 888888 8888: **
  12. ** =88,$.88888I 888888 ,8888: 88888 88888 888888888I 8888: 888888 **
  13. ** .88+.88888$ 88888: ,8888: 88888 88888 $888888888888 8888: 888888 **
  14. ** I8Z 88888 88888 ,8888: 88888 88888 .888888 8888 8888: 888888 **
  15. ** .8Z 88888 88888 ,8888: 88888 88888 $88888 8888:88888 **
  16. ** 8I 88888 .=88. .88888 ,8888: 88888 88888 88888 8888888888 **
  17. ** :8 88888 888888$8888$ ,8888: 88888 88888 8888O 88888888888 **
  18. ** ,7 +88888. 8888888888. ,8888: 88888 88888 888888 88888O888888 **
  19. ** $888888:. .8888888 88888....888888 88888 888888 8888 8888: 888888 **
  20. ** I8888888888888888888~ 888888888888888 88888 O888888888888O 8888: 888888 **
  21. ** O88888888888888888= 88888888888888 88888 88888888888$ 8888: 888888 **
  22. ** .~888888Z O8 .8888I 88888 88888 8888888 8888: 888888 **
  23. ** **
  24. ** **
  25. ** Copyright (c) 2011 **
  26. ** Regents of the University of Florida **
  27. ** All Rights Reserved. **
  28. ** **
  29. ** This software provided pursuant to a license agreement containing **
  30. ** restrictions on its disclosure, duplication, and use. This software **
  31. ** contains confidential and proprietary information, and may not be **
  32. ** extracted or distributed, in whole or in part, for any purpose **
  33. ** whatsoever, without the express written permission of the authors. **
  34. ** This notice, and the associated author list, must be attached to **
  35. ** all copies, or extracts, of this software. Any additional **
  36. ** restrictions set forth in the license agreement also apply to this **
  37. ** software. **
  38. *********************************************************************************************************
  39.  
  40. Cite this work as:
  41. Manathunga, M.; Miao, Y.; Mu, D.; He, X.; Ayers,K; Brothers, E.; Götz, A.; Merz,K. M. QUICK
  42. University of Florida, Gainesville, FL, 2019 and Michigan State University, East Lansing, MI, 2019
  43.  
  44. If you have any comments or queries, please send us an email for technical support:
  45. [email protected]
  46.  
  47. TASK STARTS ON: Wed Sep 18 12:04:31 2019
  48. INPUT FILE : gly12_b3lyp_grad.in
  49. OUTPUT FILE: gly12_b3lyp_grad.out
  50. DATE FILE : gly12_b3lyp_grad.dat
  51. BASIS SET PATH: /mnt/home/manathun/bin/quick_v100/basis
  52.  
  53. |------------ CUDA INFORMATION ---------------
  54. | CUDA version of Quick in use
  55. | Implemented by
  56. | Yipu Miao (Florida)
  57. | CAUTION: CUDA Quick is currently experimental
  58. | and you may at risk to use it. Be sure
  59. | to check result carelly. Advise or
  60. | bug report are welcome.
  61. |---------------------------------------------
  62.  
  63. |------------ GPU INFORMATION ---------------
  64. | CUDA ENABLED DEVICE : 1
  65. | CUDA DEVICE IN USE : 0
  66. | CUDA DEVICE NAME : Tesla V100-SXM2-32GB
  67. | CUDA DEVICE PM : 80
  68. | CUDA DEVICE CORE FREQ(GHZ) : 1.53
  69. | CUDA DEVICE MEMORY SIZE (MB): 32480
  70. | SUPPORTING CUDA VERSION : 7.0
  71. |--------------------------------------------
  72.  
  73. @ Read Job And Atom
  74.  
  75. -------------------------------------
  76. KEYWORD= B3LYP BASIS=CC-PVDZ CUTOFF=1.0E-9 DENSERMS=1.0E-8 GRADIENT
  77. -------------------------------------
  78. ============== JOB CARD =============
  79. | METHOD = DENSTITY FUNCTIONAL THEORY
  80. | DENSITY FUNCTIONAL = B3LYP
  81. | DIRECT SCF
  82. | SAD INITAL GUESS
  83. | USE DIIS SCF
  84. | PRINT ENERGY EVERY CYCLE
  85. | STANDARD GRID = SG1
  86. | GRADIENT CALCULATION
  87. | MAX SCF CYCLES = 200
  88. | MAX DIIS CYCLES = 10
  89. | DELTA DENSITY START CYCLE = 1000
  90. | COMPUATIONAL CUTOFF:
  91. | TWO-e INTEGRAL = 0.100E-08
  92. | BASIS SET PRIME = 0.100E-19
  93. | MATRIX ELEMENTS = 0.100E-09
  94. | BASIS FUNCTION = 0.100E-09
  95. | GRADIENT CUTOFF = 0.100E-08
  96. | DENSITY MATRIX MAXIMUM RMS FOR CONVERGENCE = 0.100E-07
  97. | BASIS SET = CC-PVDZ
  98. | BASIS FILE = /mnt/home/manathun/bin/quick_v100/basis/CC-PVDZ
  99.  
  100. @ Finish reading job
  101.  
  102.  
  103. @ Begin SAD initial guess
  104.  
  105. For Atom Kind = 1
  106. ELEMENT = O
  107. BASIS FUNCTIONS = 15
  108.  
  109. @ Begin Energy Calculation
  110.  
  111.  
  112. SCF CYCLE = 1 TIME = 0.16
  113. RMS CHANGE = 0.110171E+00 MAX CHANGE= 0.803130E+00
  114.  
  115. SCF CYCLE = 2 TIME = 0.16
  116. RMS CHANGE = 0.599917E-01 MAX CHANGE= 0.385717E+00
  117.  
  118. SCF CYCLE = 3 TIME = 0.16
  119. DIIS CYCLE = 1 MAX ERROR = 0.265525E-01
  120. RMS CHANGE = 0.456939E-02 MAX CHANGE= 0.300281E-01
  121.  
  122. SCF CYCLE = 4 TIME = 0.16
  123. DIIS CYCLE = 2 MAX ERROR = 0.143402E-01
  124. RMS CHANGE = 0.168649E-02 MAX CHANGE= 0.152164E-01
  125.  
  126. SCF CYCLE = 5 TIME = 0.16
  127. DIIS CYCLE = 3 MAX ERROR = 0.367157E-02
  128. RMS CHANGE = 0.110260E-02 MAX CHANGE= 0.105592E-01
  129.  
  130. SCF CYCLE = 6 TIME = 0.16
  131. DIIS CYCLE = 4 MAX ERROR = 0.155135E-02
  132. RMS CHANGE = 0.713159E-03 MAX CHANGE= 0.686621E-02
  133.  
  134. SCF CYCLE = 7 TIME = 0.15
  135. DIIS CYCLE = 5 MAX ERROR = 0.465365E-04
  136. RMS CHANGE = 0.188086E-04 MAX CHANGE= 0.194609E-03
  137.  
  138. SCF CYCLE = 8 TIME = 0.15
  139. DIIS CYCLE = 6 MAX ERROR = 0.600081E-05
  140. RMS CHANGE = 0.672493E-05 MAX CHANGE= 0.678328E-04
  141. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  142.  
  143. SCF CYCLE = 9 TIME = 0.16
  144. RMS CHANGE = 0.124282E-05 MAX CHANGE= 0.120310E-04
  145.  
  146. SCF CYCLE = 10 TIME = 0.16
  147. DIIS CYCLE = 1 MAX ERROR = 0.231767E-05
  148. RMS CHANGE = 0.540930E-06 MAX CHANGE= 0.535257E-05
  149.  
  150. SCF CYCLE = 11 TIME = 0.16
  151. DIIS CYCLE = 2 MAX ERROR = 0.718838E-06
  152. RMS CHANGE = 0.203000E-06 MAX CHANGE= 0.198346E-05
  153. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  154.  
  155. SCF CYCLE = 12 TIME = 0.16
  156. RMS CHANGE = 0.181347E-06 MAX CHANGE= 0.175370E-05
  157.  
  158. SCF CYCLE = 13 TIME = 0.16
  159. DIIS CYCLE = 1 MAX ERROR = 0.274839E-06
  160. RMS CHANGE = 0.754931E-07 MAX CHANGE= 0.724787E-06
  161. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  162.  
  163. SCF CYCLE = 14 TIME = 0.16
  164. RMS CHANGE = 0.442339E-07 MAX CHANGE= 0.423697E-06
  165.  
  166. SCF CYCLE = 15 TIME = 0.16
  167. DIIS CYCLE = 1 MAX ERROR = 0.674767E-07
  168. RMS CHANGE = 0.178389E-07 MAX CHANGE= 0.168019E-06
  169. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  170.  
  171. SCF CYCLE = 16 TIME = 0.15
  172. RMS CHANGE = 0.106569E-07 MAX CHANGE= 0.101695E-06
  173.  
  174. SCF CYCLE = 17 TIME = 0.15
  175. DIIS CYCLE = 1 MAX ERROR = 0.169528E-07
  176. RMS CHANGE = 0.424205E-08 MAX CHANGE= 0.393459E-07
  177. PREPARED FOR FINAL NO INTERPOLATION ITERATION
  178.  
  179. SCF CYCLE = 18 TIME = 0.16
  180. RMS CHANGE = 0.255949E-08 MAX CHANGE= 0.243784E-07
  181. CONVERGED!!!!!
  182. ELECTRONIC ENERGY = 0.000000000
  183. CORE_CORE REPULSION = 0.000000000
  184. TOTAL ENERGY = 0.000000000
  185.  
  186. @ End Energy calculation
  187.  
  188. For Atom Kind = 2
  189. ELEMENT = C
  190. BASIS FUNCTIONS = 15
  191.  
  192. @ Begin Energy Calculation
  193.  
  194.  
  195. SCF CYCLE = 1 TIME = 0.16
  196. RMS CHANGE = 0.110539E+00 MAX CHANGE= 0.871452E+00
  197.  
  198. SCF CYCLE = 2 TIME = 0.16
  199. RMS CHANGE = 0.607919E-01 MAX CHANGE= 0.449220E+00
  200.  
  201. SCF CYCLE = 3 TIME = 0.16
  202. DIIS CYCLE = 1 MAX ERROR = 0.458960E-01
  203. RMS CHANGE = 0.946564E-02 MAX CHANGE= 0.685991E-01
  204.  
  205. SCF CYCLE = 4 TIME = 0.16
  206. DIIS CYCLE = 2 MAX ERROR = 0.919926E-02
  207. RMS CHANGE = 0.257586E-02 MAX CHANGE= 0.292029E-01
  208.  
  209. SCF CYCLE = 5 TIME = 0.16
  210. DIIS CYCLE = 3 MAX ERROR = 0.424546E-02
  211. RMS CHANGE = 0.208960E-02 MAX CHANGE= 0.241467E-01
  212.  
  213. SCF CYCLE = 6 TIME = 0.16
  214. DIIS CYCLE = 4 MAX ERROR = 0.556102E-03
  215. RMS CHANGE = 0.324735E-03 MAX CHANGE= 0.383424E-02
  216.  
  217. SCF CYCLE = 7 TIME = 0.16
  218. DIIS CYCLE = 5 MAX ERROR = 0.185335E-04
  219. RMS CHANGE = 0.117565E-04 MAX CHANGE= 0.143306E-03
  220.  
  221. SCF CYCLE = 8 TIME = 0.16
  222. DIIS CYCLE = 6 MAX ERROR = 0.156619E-05
  223. RMS CHANGE = 0.139773E-05 MAX CHANGE= 0.155348E-04
  224. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  225.  
  226. SCF CYCLE = 9 TIME = 0.16
  227. RMS CHANGE = 0.196345E-06 MAX CHANGE= 0.213462E-05
  228.  
  229. SCF CYCLE = 10 TIME = 0.16
  230. DIIS CYCLE = 1 MAX ERROR = 0.189757E-06
  231. RMS CHANGE = 0.593711E-07 MAX CHANGE= 0.645170E-06
  232. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  233.  
  234. SCF CYCLE = 11 TIME = 0.16
  235. RMS CHANGE = 0.347122E-07 MAX CHANGE= 0.392222E-06
  236.  
  237. SCF CYCLE = 12 TIME = 0.16
  238. DIIS CYCLE = 1 MAX ERROR = 0.413382E-07
  239. RMS CHANGE = 0.101636E-07 MAX CHANGE= 0.119430E-06
  240. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  241.  
  242. SCF CYCLE = 13 TIME = 0.16
  243. RMS CHANGE = 0.636422E-08 MAX CHANGE= 0.726612E-07
  244. CONVERGED!!!!!
  245. ELECTRONIC ENERGY = 0.000000000
  246. CORE_CORE REPULSION = 0.000000000
  247. TOTAL ENERGY = 0.000000000
  248.  
  249. @ End Energy calculation
  250.  
  251. For Atom Kind = 3
  252. ELEMENT = N
  253. BASIS FUNCTIONS = 15
  254.  
  255. @ Begin Energy Calculation
  256.  
  257.  
  258. SCF CYCLE = 1 TIME = 0.16
  259. RMS CHANGE = 0.112025E+00 MAX CHANGE= 0.872929E+00
  260.  
  261. SCF CYCLE = 2 TIME = 0.16
  262. RMS CHANGE = 0.668443E-01 MAX CHANGE= 0.408262E+00
  263.  
  264. SCF CYCLE = 3 TIME = 0.16
  265. DIIS CYCLE = 1 MAX ERROR = 0.243932E-01
  266. RMS CHANGE = 0.470069E-02 MAX CHANGE= 0.268601E-01
  267.  
  268. SCF CYCLE = 4 TIME = 0.16
  269. DIIS CYCLE = 2 MAX ERROR = 0.802922E-02
  270. RMS CHANGE = 0.165474E-02 MAX CHANGE= 0.192507E-01
  271.  
  272. SCF CYCLE = 5 TIME = 0.16
  273. DIIS CYCLE = 3 MAX ERROR = 0.228493E-02
  274. RMS CHANGE = 0.820131E-03 MAX CHANGE= 0.973594E-02
  275.  
  276. SCF CYCLE = 6 TIME = 0.16
  277. DIIS CYCLE = 4 MAX ERROR = 0.666450E-03
  278. RMS CHANGE = 0.243820E-03 MAX CHANGE= 0.287733E-02
  279.  
  280. SCF CYCLE = 7 TIME = 0.16
  281. DIIS CYCLE = 5 MAX ERROR = 0.656160E-05
  282. RMS CHANGE = 0.506354E-05 MAX CHANGE= 0.594450E-04
  283. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  284.  
  285. SCF CYCLE = 8 TIME = 0.16
  286. RMS CHANGE = 0.603133E-06 MAX CHANGE= 0.713257E-05
  287.  
  288. SCF CYCLE = 9 TIME = 0.16
  289. DIIS CYCLE = 1 MAX ERROR = 0.538084E-06
  290. RMS CHANGE = 0.157489E-06 MAX CHANGE= 0.191130E-05
  291. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  292.  
  293. SCF CYCLE = 10 TIME = 0.15
  294. RMS CHANGE = 0.871644E-07 MAX CHANGE= 0.102051E-05
  295.  
  296. SCF CYCLE = 11 TIME = 0.16
  297. DIIS CYCLE = 1 MAX ERROR = 0.879021E-07
  298. RMS CHANGE = 0.227886E-07 MAX CHANGE= 0.275517E-06
  299. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  300.  
  301. SCF CYCLE = 12 TIME = 0.16
  302. RMS CHANGE = 0.125475E-07 MAX CHANGE= 0.146832E-06
  303.  
  304. SCF CYCLE = 13 TIME = 0.16
  305. DIIS CYCLE = 1 MAX ERROR = 0.132926E-07
  306. RMS CHANGE = 0.328022E-08 MAX CHANGE= 0.396518E-07
  307. PREPARED FOR FINAL NO INTERPOLATION ITERATION
  308.  
  309. SCF CYCLE = 14 TIME = 0.16
  310. RMS CHANGE = 0.180457E-08 MAX CHANGE= 0.211196E-07
  311. CONVERGED!!!!!
  312. ELECTRONIC ENERGY = 0.000000000
  313. CORE_CORE REPULSION = 0.000000000
  314. TOTAL ENERGY = 0.000000000
  315.  
  316. @ End Energy calculation
  317.  
  318. For Atom Kind = 4
  319. ELEMENT = H
  320. BASIS FUNCTIONS = 5
  321.  
  322. @ Begin Energy Calculation
  323.  
  324.  
  325. SCF CYCLE = 1 TIME = 0.00
  326. RMS CHANGE = 0.114405E+00 MAX CHANGE= 0.285522E+00
  327.  
  328. SCF CYCLE = 2 TIME = 0.00
  329. RMS CHANGE = 0.277097E-01 MAX CHANGE= 0.104675E+00
  330.  
  331. SCF CYCLE = 3 TIME = 0.00
  332. DIIS CYCLE = 1 MAX ERROR = 0.201387E-01
  333. RMS CHANGE = 0.100224E-01 MAX CHANGE= 0.358651E-01
  334.  
  335. SCF CYCLE = 4 TIME = 0.00
  336. DIIS CYCLE = 2 MAX ERROR = 0.734371E-02
  337. RMS CHANGE = 0.575793E-02 MAX CHANGE= 0.213025E-01
  338. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  339.  
  340. SCF CYCLE = 5 TIME = 0.00
  341. RMS CHANGE = 0.549865E-10 MAX CHANGE= 0.205614E-09
  342. CONVERGED!!!!!
  343. ELECTRONIC ENERGY = 0.000000000
  344. CORE_CORE REPULSION = 0.000000000
  345. TOTAL ENERGY = 0.000000000
  346.  
  347. @ End Energy calculation
  348.  
  349.  
  350. @ Finish SAD initial guess
  351.  
  352.  
  353. @ Begin to Read Mol Info
  354.  
  355.  
  356. =========== Molecule Input ==========
  357. | TOTAL MOLECULAR CHARGE = 0 MULTIPLICITY = 1
  358. | TOTOAL ATOM NUMBER = 87 NUMBER OF ATOM TYPES = 4
  359. | NUMBER OF HYDROGEN ATOM = 38 NUMBER OF NON-HYDROGEN ATOM = 49
  360. | NUMBER OF ELECTRONS = 370
  361.  
  362. -- INPUT GEOMETRY -- :
  363. O -21.4842 -0.3959 -0.0207
  364. O -20.2759 1.4976 -0.0261
  365. C -20.3305 0.2868 -0.0213
  366. C -19.1460 -0.6252 -0.0153
  367. N -17.9409 0.1705 -0.0163
  368. C -16.7265 -0.4017 -0.0116
  369. O -16.5729 -1.6236 -0.0063
  370. C -15.5451 0.5404 -0.0132
  371. N -14.3337 -0.2431 -0.0078
  372. C -13.1238 0.3313 -0.0079
  373. O -12.9701 1.5550 -0.0126
  374. C -11.9392 -0.6077 -0.0019
  375. N -10.7305 0.1805 -0.0030
  376. C -9.5177 -0.3863 0.0014
  377. O -9.3545 -1.6089 0.0067
  378. C -8.3390 0.5607 -0.0004
  379. N -7.1254 -0.2201 0.0047
  380. C -5.9158 0.3531 0.0042
  381. O -5.7585 1.5766 -0.0006
  382. C -4.7322 -0.5878 0.0098
  383. N -3.5227 0.1995 0.0082
  384. C -2.3100 -0.3667 0.0121
  385. O -2.1453 -1.5893 0.0173
  386. C -1.1318 0.5812 0.0097
  387. N 0.0823 -0.1990 0.0141
  388. C 1.2917 0.3740 0.0130
  389. O 1.4495 1.5976 0.0082
  390. C 2.4752 -0.5671 0.0179
  391. N 3.6849 0.2197 0.0155
  392. C 4.8976 -0.3468 0.0187
  393. O 5.0618 -1.5695 0.0240
  394. C 6.0758 0.6009 0.0154
  395. N 7.2901 -0.1788 0.0189
  396. C 8.4994 0.3952 0.0170
  397. O 8.6554 1.6190 0.0125
  398. C 9.6832 -0.5453 0.0208
  399. N 10.8931 0.2406 0.0176
  400. C 12.1057 -0.3279 0.0204
  401. C 13.2843 0.6187 0.0159
  402. O 12.2661 -1.5509 0.0262
  403. N 14.4994 -0.1583 0.0188
  404. C 15.7084 0.4206 0.0177
  405. C 16.8938 -0.5166 0.0173
  406. O 15.8547 1.6457 0.0159
  407. N 18.1044 0.2643 0.0255
  408. C 19.3186 -0.3139 0.0279
  409. C 20.5054 0.6210 0.1045
  410. O 19.4592 -1.5376 0.0113
  411. N 21.6712 -0.0332 -0.4297
  412. H 22.5487 0.4009 -0.2688
  413. H 3.5586 1.2082 0.0112
  414. H -0.0387 -1.1882 0.0179
  415. H -18.0508 1.1597 -0.0206
  416. H -19.1933 -1.2730 -0.8812
  417. H -19.1966 -1.2659 0.8557
  418. H -15.5884 1.1870 0.8554
  419. H -15.5852 1.1799 -0.8873
  420. H -14.4536 -1.2323 -0.0040
  421. H -11.9775 -1.2544 -0.8705
  422. H -11.9806 -1.2471 0.8720
  423. H -10.8565 1.1690 -0.0073
  424. H -8.3843 1.2068 0.8683
  425. H -8.3814 1.1999 -0.8744
  426. H -7.2463 -1.2092 0.0085
  427. H -4.7714 -1.2344 -0.8588
  428. H -4.7739 -1.2270 0.8838
  429. H -3.6493 1.1879 0.0039
  430. H -1.1770 1.2272 0.8784
  431. H -1.1750 1.2204 -0.8642
  432. H -22.2701 0.1464 -0.0244
  433. H 2.4352 -1.2138 -0.8507
  434. H 2.4338 -1.2063 0.8919
  435. H 6.0310 1.2469 0.8842
  436. H 6.0317 1.2402 -0.8583
  437. H 7.1699 -1.1680 0.0225
  438. H 9.6422 -1.1920 -0.8477
  439. H 9.6422 -1.1849 0.8946
  440. H 13.2391 1.2655 0.8843
  441. H 13.2385 1.2582 -0.8578
  442. H 14.3840 -1.1477 0.0204
  443. H 10.7686 1.2292 0.0128
  444. H 16.8540 -1.1565 -0.8568
  445. H 16.8478 -1.1659 0.8841
  446. H 17.9888 1.2523 0.0068
  447. H 20.6058 0.9088 1.1534
  448. H 20.2884 1.5260 -0.4506
  449. H 21.6647 -1.0259 -0.3704
  450.  
  451. ============== BASIS INFOS ==============
  452. | BASIS FUNCTIONS = 925
  453. | NSHELL = 408 NPRIM = 1268
  454. | JSHELL = 408 JBASIS = 1268
  455.  
  456.  
  457. RADII OF SIGNifIGANCE FOR THE BASIS FUNCTIONS
  458. 1 4.733000
  459. 2 4.733000
  460. 3 8.490000
  461. 4 4.836000
  462. 5 4.836000
  463. 6 4.836000
  464. 7 9.227000
  465. 8 9.227000
  466. 9 9.227000
  467. 10 4.693000
  468. 11 4.693000
  469. 12 4.693000
  470. 13 4.693000
  471. 14 4.693000
  472. 15 4.693000
  473. 16 4.733000
  474. 17 4.733000
  475. 18 8.490000
  476. 19 4.836000
  477. 20 4.836000
  478. 21 4.836000
  479. 22 9.227000
  480. 23 9.227000
  481. 24 9.227000
  482. 25 4.693000
  483. 26 4.693000
  484. 27 4.693000
  485. 28 4.693000
  486. 29 4.693000
  487. 30 4.693000
  488. 31 6.524000
  489. 32 6.524000
  490. 33 11.555000
  491. 34 6.627000
  492. 35 6.627000
  493. 36 6.627000
  494. 37 12.308000
  495. 38 12.308000
  496. 39 12.308000
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  1249. 792 13.153000
  1250. 793 5.767000
  1251. 794 5.767000
  1252. 795 5.767000
  1253. 796 7.047000
  1254. 797 13.153000
  1255. 798 5.767000
  1256. 799 5.767000
  1257. 800 5.767000
  1258. 801 7.047000
  1259. 802 13.153000
  1260. 803 5.767000
  1261. 804 5.767000
  1262. 805 5.767000
  1263. 806 7.047000
  1264. 807 13.153000
  1265. 808 5.767000
  1266. 809 5.767000
  1267. 810 5.767000
  1268. 811 7.047000
  1269. 812 13.153000
  1270. 813 5.767000
  1271. 814 5.767000
  1272. 815 5.767000
  1273. 816 7.047000
  1274. 817 13.153000
  1275. 818 5.767000
  1276. 819 5.767000
  1277. 820 5.767000
  1278. 821 7.047000
  1279. 822 13.153000
  1280. 823 5.767000
  1281. 824 5.767000
  1282. 825 5.767000
  1283. 826 7.047000
  1284. 827 13.153000
  1285. 828 5.767000
  1286. 829 5.767000
  1287. 830 5.767000
  1288. 831 7.047000
  1289. 832 13.153000
  1290. 833 5.767000
  1291. 834 5.767000
  1292. 835 5.767000
  1293. 836 7.047000
  1294. 837 13.153000
  1295. 838 5.767000
  1296. 839 5.767000
  1297. 840 5.767000
  1298. 841 7.047000
  1299. 842 13.153000
  1300. 843 5.767000
  1301. 844 5.767000
  1302. 845 5.767000
  1303. 846 7.047000
  1304. 847 13.153000
  1305. 848 5.767000
  1306. 849 5.767000
  1307. 850 5.767000
  1308. 851 7.047000
  1309. 852 13.153000
  1310. 853 5.767000
  1311. 854 5.767000
  1312. 855 5.767000
  1313. 856 7.047000
  1314. 857 13.153000
  1315. 858 5.767000
  1316. 859 5.767000
  1317. 860 5.767000
  1318. 861 7.047000
  1319. 862 13.153000
  1320. 863 5.767000
  1321. 864 5.767000
  1322. 865 5.767000
  1323. 866 7.047000
  1324. 867 13.153000
  1325. 868 5.767000
  1326. 869 5.767000
  1327. 870 5.767000
  1328. 871 7.047000
  1329. 872 13.153000
  1330. 873 5.767000
  1331. 874 5.767000
  1332. 875 5.767000
  1333. 876 7.047000
  1334. 877 13.153000
  1335. 878 5.767000
  1336. 879 5.767000
  1337. 880 5.767000
  1338. 881 7.047000
  1339. 882 13.153000
  1340. 883 5.767000
  1341. 884 5.767000
  1342. 885 5.767000
  1343. 886 7.047000
  1344. 887 13.153000
  1345. 888 5.767000
  1346. 889 5.767000
  1347. 890 5.767000
  1348. 891 7.047000
  1349. 892 13.153000
  1350. 893 5.767000
  1351. 894 5.767000
  1352. 895 5.767000
  1353. 896 7.047000
  1354. 897 13.153000
  1355. 898 5.767000
  1356. 899 5.767000
  1357. 900 5.767000
  1358. 901 7.047000
  1359. 902 13.153000
  1360. 903 5.767000
  1361. 904 5.767000
  1362. 905 5.767000
  1363. 906 7.047000
  1364. 907 13.153000
  1365. 908 5.767000
  1366. 909 5.767000
  1367. 910 5.767000
  1368. 911 7.047000
  1369. 912 13.153000
  1370. 913 5.767000
  1371. 914 5.767000
  1372. 915 5.767000
  1373. 916 7.047000
  1374. 917 13.153000
  1375. 918 5.767000
  1376. 919 5.767000
  1377. 920 5.767000
  1378. 921 7.047000
  1379. 922 13.153000
  1380. 923 5.767000
  1381. 924 5.767000
  1382. 925 5.767000
  1383.  
  1384. @ End Reading Mol Info
  1385.  
  1386.  
  1387. @ Begin Energy Calculation
  1388.  
  1389. SCF ENERGY
  1390. ------------------------------------------------------------------------------------------------------------------------
  1391. NCYC ENERGY DELTA_E SCF_TIME DII_CYC DII_TIME O_TIME DIAG_TIME MAX_ERR RMS_CHG MAX_CHG
  1392. ------------------------------------------------------------------------------------------------------------------------
  1393. 1 -2581.551845802 ------ 4.760 1 1.82 2.93 1.22 0.2374E+01 0.1095E-01 0.5620E+00
  1394. 2 -2570.912788702 -.106391E+02 6.211 2 1.61 4.59 1.21 0.3228E+00 0.9601E-02 0.5928E+00
  1395. 3 -2565.068254231 -.584453E+01 6.304 3 1.63 4.66 1.22 0.7325E+00 0.7323E-02 0.4025E+00
  1396. 4 -2572.609078908 0.754082E+01 6.269 4 1.65 4.61 1.22 0.9135E-01 0.9422E-03 0.8622E-01
  1397. 5 -2572.740102579 0.131024E+00 6.254 5 1.67 4.58 1.21 0.5593E-01 0.2475E-03 0.4493E-01
  1398. 6 -2572.753650161 0.135476E-01 6.299 6 1.70 4.59 1.22 0.2073E-01 0.9088E-04 0.1583E-01
  1399. 7 -2572.755454938 0.180478E-02 6.310 7 1.71 4.59 1.22 0.4937E-02 0.3003E-04 0.3566E-02
  1400. 8 -2572.755561724 0.106786E-03 6.339 8 1.72 4.61 1.21 0.2362E-02 0.1214E-04 0.1650E-02
  1401. 9 -2572.755591422 0.296986E-04 6.369 9 1.75 4.61 1.21 0.4736E-03 0.2893E-05 0.2850E-03
  1402. --------------- 2E-INT CUTOFF CHANGE TO 0.1000E-08 -------------
  1403. 10 -2572.755514226 -.771966E-04 8.494 10 1.78 6.70 1.23 0.2083E-03 0.1557E-05 0.5189E-04
  1404. 11 -2572.755514666 0.440724E-06 9.061 1 2.35 6.70 1.21 0.1913E-03 0.1762E-04 0.5857E-03
  1405. 12 -2572.755518123 0.345622E-05 9.059 2 2.35 6.70 1.21 0.2472E-03 0.2726E-04 0.9074E-03
  1406. 13 -2572.755519921 0.179891E-05 9.105 3 2.37 6.73 1.23 0.6845E-04 0.4277E-05 0.1418E-03
  1407. 14 -2572.755520015 0.938535E-07 9.063 4 2.35 6.70 1.22 0.7897E-05 0.3438E-06 0.1145E-04
  1408. --------------- 2E-INT CUTOFF CHANGE TO 0.1000E-09 -------------
  1409. 15 -2572.755520056 0.411428E-07 9.881 5 2.36 7.51 1.22 0.1195E-05 0.1840E-06 0.5839E-05
  1410. 16 -2572.755520057 0.493856E-09 9.876 6 2.35 7.51 1.21 0.6618E-06 0.2424E-07 0.9069E-06
  1411. --------------- 2E-INT CUTOFF CHANGE TO 0.1000E-10 -------------
  1412. 17 -2572.755520060 0.338787E-08 10.641 7 2.36 8.28 1.22 0.8356E-06 0.1163E-07 0.6562E-06
  1413. 18 -2572.755520060 0.536602E-10 10.689 8 2.36 8.32 1.23 0.3108E-06 0.5628E-08 0.6085E-06
  1414. ------------------------------------------------------------------------------------------------------------------------
  1415. REACH CONVERGENCE AFTER 18 CYLCES
  1416. MAX ERROR = 0.310818E-06 RMS CHANGE = 0.562771E-08 MAX CHANGE = 0.608491E-06
  1417. -----------------------------------------------
  1418. ALPHA ELECTRON DENSITY = 184.9993972723
  1419. BETA ELECTRON DENSITY = 184.9993972723
  1420. ELECTRONIC ENERGY = -7439.974979641
  1421. CORE_CORE REPULSION = 4867.219459581
  1422. TOTAL ENERGY = -2572.755520060
  1423.  
  1424. @ End Energy calculation
  1425.  
  1426.  
  1427. ANALYTICAL GRADIENT:
  1428. ----------------------------------------
  1429. COORDINATE XYZ GRADIENT
  1430. ----------------------------------------
  1431. 1X -21.4842336406 -0.0144244080
  1432. 1Y -0.3959070302 0.0304211744
  1433. 1Z -0.0207050016 -0.0001458132
  1434. 2X -20.2759375483 -0.0040124091
  1435. 2Y 1.4975521144 0.0013318296
  1436. 2Z -0.0261330020 -0.0000046887
  1437. 3X -20.3305235525 0.0179127841
  1438. 3Y 0.2867930219 -0.0195146633
  1439. 3Z -0.0212990016 0.0001043697
  1440. 4X -19.1460264621 -0.0062652518
  1441. 4Y -0.6251890477 -0.0108423253
  1442. 4Z -0.0153220012 0.0000273040
  1443. 5X -17.9408553700 0.0033582995
  1444. 5Y 0.1704800130 0.0121209244
  1445. 5Z -0.0162840012 -0.0000441266
  1446. 6X -16.7265172773 -0.0033608323
  1447. 6Y -0.4016600307 0.0169382987
  1448. 6Z -0.0116220009 -0.0000684001
  1449. 7X -16.5728762656 -0.0000115937
  1450. 7Y -1.6235961240 -0.0018374449
  1451. 7Z -0.0063020005 -0.0000025708
  1452. 8X -15.5451021871 -0.0054654424
  1453. 8Y 0.5404260413 0.0092891582
  1454. 8Z -0.0132360010 -0.0000424769
  1455. 9X -14.3337470946 0.0033316562
  1456. 9Y -0.2431230186 -0.0123140129
  1457. 9Z -0.0077820006 0.0000565930
  1458. 10X -13.1237910022 -0.0032028222
  1459. 10Y 0.3313300253 -0.0172431597
  1460. 10Z -0.0078910006 0.0000553182
  1461. 11X -12.9701399904 -0.0002250798
  1462. 11Y 1.5549871187 0.0019992309
  1463. 11Z -0.0125980010 -0.0000001575
  1464. 12X -11.9392459117 -0.0053894565
  1465. 12Y -0.6076990464 -0.0092906984
  1466. 12Z -0.0018710001 0.0000238546
  1467. 13X -10.7305028194 0.0031854577
  1468. 13Y 0.1805410138 0.0125432103
  1469. 13Z -0.0029900002 -0.0000467531
  1470. 14X -9.5176797268 -0.0032748845
  1471. 14Y -0.3862660295 0.0171782868
  1472. 14Z 0.0014320001 -0.0000664323
  1473. 15X -9.3545157143 -0.0002353496
  1474. 15Y -1.6089101229 -0.0019506942
  1475. 15Z 0.0067320005 -0.0000026612
  1476. 16X -8.3390316368 -0.0054274916
  1477. 16Y 0.5607060428 0.0092240182
  1478. 16Z -0.0004290000 -0.0000413673
  1479. 17X -7.1253595441 0.0032300775
  1480. 17Y -0.2200540168 -0.0125760330
  1481. 17Z 0.0046520004 0.0000551534
  1482. 18X -5.9158384518 -0.0031489188
  1483. 18Y 0.3530840270 -0.0171912836
  1484. 18Z 0.0041700003 0.0000569553
  1485. 19X -5.7584584397 -0.0002829445
  1486. 19Y 1.5766361204 0.0019200248
  1487. 19Z -0.0005700000 0.0000002891
  1488. 20X -4.7321943614 -0.0053730681
  1489. 20Y -0.5878120449 -0.0092324683
  1490. 20Z 0.0098110007 0.0000259009
  1491. 21X -3.5226842690 0.0031322133
  1492. 21Y 0.1994700152 0.0126317237
  1493. 21Z 0.0081750006 -0.0000495859
  1494. 22X -2.3099771764 -0.0032457624
  1495. 22Y -0.3666580280 0.0171634487
  1496. 22Z 0.0120760009 -0.0000651298
  1497. 23X -2.1452521638 -0.0002678374
  1498. 23Y -1.5892701214 -0.0019241182
  1499. 23Z 0.0173410013 -0.0000017464
  1500. 24X -1.1318110864 -0.0054284792
  1501. 24Y 0.5811840444 0.0092080940
  1502. 24Z 0.0096620007 -0.0000370742
  1503. 25X 0.0822720063 0.0032096137
  1504. 25Y -0.1990050152 -0.0126179211
  1505. 25Z 0.0140830011 0.0000528118
  1506. 26X 1.2917200986 -0.0031425691
  1507. 26Y 0.3740330286 -0.0171709582
  1508. 26Z 0.0129630010 0.0000568556
  1509. 27X 1.4494801107 -0.0002897691
  1510. 27Y 1.5975991220 0.0019042894
  1511. 27Z 0.0081970006 0.0000022270
  1512. 28X 2.4752001890 -0.0053840263
  1513. 28Y -0.5671480433 -0.0092430659
  1514. 28Z 0.0179170014 0.0000307927
  1515. 29X 3.6849422814 0.0031395338
  1516. 29Y 0.2196990168 0.0126457101
  1517. 29Z 0.0154940012 -0.0000525599
  1518. 30X 4.8975803740 -0.0032604521
  1519. 30Y -0.3468050265 0.0171364110
  1520. 30Z 0.0186730014 -0.0000661459
  1521. 31X 5.0617553865 -0.0002560584
  1522. 31Y -1.5694841199 -0.0019163861
  1523. 31Z 0.0239560018 0.0000013520
  1524. 32X 6.0758004640 -0.0054564826
  1525. 32Y 0.6008930459 0.0092493347
  1526. 32Z 0.0154340012 -0.0000324420
  1527. 33X 7.2900695567 0.0032523662
  1528. 33Y -0.1787580137 -0.0126060401
  1529. 33Z 0.0188670014 0.0000492897
  1530. 34X 8.4994146490 -0.0031861409
  1531. 34Y 0.3952470302 -0.0171311674
  1532. 34Z 0.0170080013 0.0000511395
  1533. 35X 8.6554336610 -0.0002502778
  1534. 35Y 1.6190071236 0.0019137084
  1535. 35Z 0.0124760010 0.0000078610
  1536. 36X 9.6831747394 -0.0054402738
  1537. 36Y -0.5453260416 -0.0093431263
  1538. 36Z 0.0208170016 0.0000323883
  1539. 37X 10.8931238318 0.0032135116
  1540. 37Y 0.2406150184 0.0126226805
  1541. 37Z 0.0175990013 -0.0000566484
  1542. 38X 12.1057179244 -0.0033241408
  1543. 38Y -0.3279400250 0.0170206765
  1544. 38Z 0.0203570016 -0.0000783456
  1545. 39X 13.2843260144 -0.0055834003
  1546. 39Y 0.6186970472 0.0094631514
  1547. 39Z 0.0159110012 -0.0000302846
  1548. 40X 12.2661289367 -0.0001826316
  1549. 40Y -1.5509231184 -0.0019102998
  1550. 40Z 0.0262040020 0.0000139588
  1551. 41X 14.4994241072 0.0034540850
  1552. 41Y -0.1582610121 -0.0125273243
  1553. 41Z 0.0188120014 -0.0000008484
  1554. 42X 15.7083891996 -0.0033680582
  1555. 42Y 0.4206380321 -0.0169584588
  1556. 42Z 0.0176650013 0.0000538577
  1557. 43X 16.8937812901 -0.0056118331
  1558. 43Y -0.5166080395 -0.0098908385
  1559. 43Z 0.0173320013 -0.0002501044
  1560. 44X 15.8546752107 -0.0000322864
  1561. 44Y 1.6456701257 0.0020260246
  1562. 44Z 0.0159360012 0.0000534304
  1563. 45X 18.1043963825 0.0031460885
  1564. 45Y 0.2643370202 0.0125732952
  1565. 45Z 0.0255060019 -0.0000845700
  1566. 46X 19.3186124752 -0.0040235597
  1567. 46Y -0.3138830240 0.0166474784
  1568. 46Z 0.0279110021 -0.0006313140
  1569. 47X 20.5054375659 -0.0121567158
  1570. 47Y 0.6210400474 0.0119591194
  1571. 47Z 0.1045470080 0.0029264449
  1572. 48X 19.4592234860 -0.0000460361
  1573. 48Y -1.5375851174 -0.0024720165
  1574. 48Z 0.0112940009 0.0005467519
  1575. 49X 21.6712216549 0.0160749107
  1576. 49Y -0.0332040025 -0.0124471512
  1577. 49Z -0.4296740328 0.0204077428
  1578. 50X 22.5486727219 -0.0150030650
  1579. 50Y 0.4009190306 -0.0062951193
  1580. 50Z -0.2688470205 -0.0084009100
  1581. 51X 3.5586182717 0.0049837867
  1582. 51Y 1.2081770923 -0.0197450614
  1583. 51Z 0.0111760009 0.0000891470
  1584. 52X -0.0387160030 0.0048785863
  1585. 52Y -1.1881770907 0.0197749302
  1586. 52Z 0.0179120014 -0.0000750021
  1587. 53X -18.0508213784 0.0043407527
  1588. 53Y 1.1596570886 -0.0193275664
  1589. 53Z -0.0205660016 0.0000913444
  1590. 54X -19.1932814657 0.0005711613
  1591. 54Y -1.2730440972 0.0092117047
  1592. 54Z -0.8812400673 0.0104986021
  1593. 55X -19.1965804659 0.0006072570
  1594. 55Y -1.2659460967 0.0091311042
  1595. 55Z 0.8556770653 -0.0105678812
  1596. 56X -15.5884451904 0.0004184434
  1597. 56Y 1.1869990906 -0.0089670400
  1598. 56Z 0.8554100653 -0.0101960990
  1599. 57X -15.5851731901 0.0003775935
  1600. 57Y 1.1799170901 -0.0088856535
  1601. 57Z -0.8872640678 0.0102668936
  1602. 58X -14.4536171037 0.0047046888
  1603. 58Y -1.2322530941 0.0196617537
  1604. 58Z -0.0039770003 -0.0000725284
  1605. 59X -11.9774789146 0.0003046675
  1606. 59Y -1.2543540958 0.0089468537
  1607. 59Z -0.8705420665 0.0102080122
  1608. 60X -11.9806029149 0.0003386725
  1609. 60Y -1.2471080952 0.0088680131
  1610. 60Z 0.8720070666 -0.0102787107
  1611. 61X -10.8565108290 0.0049115073
  1612. 61Y 1.1689930893 -0.0197089993
  1613. 61Z -0.0072900006 0.0000921657
  1614. 62X -8.3842916403 0.0003774152
  1615. 62Y 1.2068450922 -0.0089436869
  1616. 62Z 0.8682570663 -0.0102117533
  1617. 63X -8.3814436400 0.0003416991
  1618. 63Y 1.1999040916 -0.0088641837
  1619. 63Z -0.8743740668 0.0102808274
  1620. 64X -7.2462865534 0.0048502049
  1621. 64Y -1.2092110923 0.0197606909
  1622. 64Z 0.0084700006 -0.0000732138
  1623. 65X -4.7714063644 0.0002925455
  1624. 65Y -1.2343610943 0.0089392956
  1625. 65Z -0.8588450656 0.0102095657
  1626. 66X -4.7738743646 0.0003190815
  1627. 66Y -1.2269850937 0.0088578108
  1628. 66Z 0.8837990675 -0.0102812652
  1629. 67X -3.6493222787 0.0049818707
  1630. 67Y 1.1879250907 -0.0197441473
  1631. 67Z 0.0038880003 0.0000908352
  1632. 68X -1.1770130899 0.0003690915
  1633. 68Y 1.2272120937 -0.0089400762
  1634. 68Z 0.8784150671 -0.0102143773
  1635. 69X -1.1750430897 0.0003436205
  1636. 69Y 1.2203660932 -0.0088619297
  1637. 69Z -0.8642370660 0.0102812196
  1638. 70X -22.2700587006 0.0069397709
  1639. 70Y 0.1464050112 -0.0193037778
  1640. 70Z -0.0244230019 0.0000882593
  1641. 71X 2.4352241860 0.0003025306
  1642. 71Y -1.2137550927 0.0089434986
  1643. 71Z -0.8506650650 0.0102094255
  1644. 72X 2.4338311859 0.0003166191
  1645. 72Y -1.2062880921 0.0088600972
  1646. 72Z 0.8919470681 -0.0102829225
  1647. 73X 6.0310424606 0.0003729715
  1648. 73Y 1.2469290952 -0.0089484496
  1649. 73Z 0.8842320675 -0.0102150396
  1650. 74X 6.0316914606 0.0003638559
  1651. 74Y 1.2402420947 -0.0088737485
  1652. 74Z -0.8583260655 0.0102804244
  1653. 75X 7.1699395475 0.0048532008
  1654. 75Y -1.1679800892 0.0197603559
  1655. 75Z 0.0225460017 -0.0000750801
  1656. 76X 9.6421687363 0.0003396274
  1657. 76Y -1.1919910910 0.0089675593
  1658. 76Z -0.8477440647 0.0102114823
  1659. 77X 9.6421997363 0.0003345418
  1660. 77Y -1.1848710905 0.0088848874
  1661. 77Z 0.8946330683 -0.0102807512
  1662. 78X 13.2391480110 0.0004230175
  1663. 78Y 1.2655150966 -0.0090056061
  1664. 78Z 0.8842510675 -0.0102111716
  1665. 79X 13.2384620109 0.0004411385
  1666. 79Y 1.2582360961 -0.0089300292
  1667. 79Z -0.8577920655 0.0102862176
  1668. 80X 14.3839950984 0.0046933816
  1669. 80Y -1.1477440876 0.0196850077
  1670. 80Z 0.0203800016 -0.0000417514
  1671. 81X 10.7685728223 0.0049200441
  1672. 81Y 1.2291650939 -0.0197149018
  1673. 81Z 0.0128460010 0.0000927876
  1674. 82X 16.8539902870 0.0004449642
  1675. 82Y -1.1564760883 0.0089975909
  1676. 82Z -0.8568100654 0.0102969960
  1677. 83X 16.8478072866 0.0005000995
  1678. 83Y -1.1658980890 0.0091500981
  1679. 83Z 0.8841080675 -0.0101964986
  1680. 84X 17.9887683737 0.0046450413
  1681. 84Y 1.2523400956 -0.0198352416
  1682. 84Z 0.0067680005 0.0003296889
  1683. 85X 20.6058435735 0.0008295211
  1684. 85Y 0.9087640694 -0.0046824296
  1685. 85Z 1.1533520881 -0.0140011568
  1686. 86X 20.2883875493 0.0036945170
  1687. 86Y 1.5260371165 -0.0131478919
  1688. 86Z -0.4506320344 0.0065684853
  1689. 87X 21.6647356544 0.0014779080
  1690. 87Y -1.0259480783 0.0173713282
  1691. 87Z -0.3704170283 -0.0076424625
  1692. ----------------------------------------
  1693.  
  1694. @ Output Timing Infomration
  1695.  
  1696. ------------- TIMING ---------------
  1697. INITIAL GUESS TIME = 11.384565000( 1.44%)
  1698. TOTAL SCF TIME = 149.941752000( 18.96%)
  1699. TOTAL OP TIME = 113.891863000( 14.40%)
  1700. TOTAL 1e TIME = 8.957113000( 1.13%)
  1701. TOTAL 2e TIME = 74.007654000( 9.36%)
  1702. TOTAL EXC TIME= 30.790466000( 3.89%)
  1703. TOTAL ENERGY TIME = 0.119637000( 0.02%)
  1704. TOTAL DII TIME = 35.907602000( 4.54%)
  1705. TOTAL DIAG TIME = 21.926544000( 2.77%)
  1706. TOTAL GRADIENT TIME = 622.571703000( 78.73%)
  1707. TOTAL NUCLEAR GRADIENT TIME = 0.000550000( 0.00%)
  1708. TOTAL 1e GRADIENT TIME = 64.820429000( 8.20%)
  1709. TOTAL 2e GRADIENT TIME = 529.052045000( 66.90%)
  1710. TOTAL EXC GRADIENT TIME = 28.696879000( 3.63%)
  1711. TOTAL TIME = 790.776944000
  1712. ------------------------------------
  1713. Job cpu time: 0 days 0 hours 13 minutes 10.8 seconds.
  1714.  
  1715. @ Finish Output Timing Infomration
  1716.  
  1717. Normal Terminatation. Task Finished on: Wed Sep 18 12:17:46 2019
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