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  1. argument 1 = X.nw
  2.  
  3.  
  4.  
  5. ============================== echo of input deck ==============================
  6. echo
  7.  
  8. start bugtest
  9.  
  10. title "mp4bug"
  11.  
  12. geometry units angstroms print xyz
  13. symmetry c1
  14. Cl0 0.000000 0.000000 0.000000
  15. H0 1.305815 0.000000 0.000000
  16. end
  17.  
  18. basis spherical
  19. #Cl cc-pVDZ
  20. #BASIS SET reformatted: [4s,3p,1d]
  21. #origin: db/NWChem.db
  22. Cl0 S
  23. 127900.0000000 0.0002412
  24. 19170.0000000 0.0018709
  25. 4363.0000000 0.0097083
  26. 1236.0000000 0.0393153
  27. 403.6000000 0.1259320
  28. 145.7000000 0.2993410
  29. 56.8100000 0.4218860
  30. 23.2300000 0.2372010
  31. 6.6440000 0.0191531
  32. 2.5750000 -0.0033479
  33. 0.5371000 0.0009299
  34. Cl0 S
  35. 127900.0000000 -0.0000679
  36. 19170.0000000 -0.0005218
  37. 4363.0000000 -0.0027651
  38. 1236.0000000 -0.0111537
  39. 403.6000000 -0.0385919
  40. 145.7000000 -0.0994848
  41. 56.8100000 -0.2013920
  42. 23.2300000 -0.1303130
  43. 6.6440000 0.5094430
  44. 2.5750000 0.6107250
  45. 0.5371000 0.0421549
  46. Cl0 S
  47. 127900.0000000 0.0000205
  48. 19170.0000000 0.0001583
  49. 4363.0000000 0.0008336
  50. 1236.0000000 0.0033988
  51. 403.6000000 0.0116738
  52. 145.7000000 0.0309622
  53. 56.8100000 0.0629533
  54. 23.2300000 0.0460257
  55. 6.6440000 -0.2193120
  56. 2.5750000 -0.4087730
  57. 0.5371000 0.6384650
  58. Cl0 S
  59. 0.1938000 1.0000000
  60. Cl0 P
  61. 417.6000000 0.0052598
  62. 98.3300000 0.0398332
  63. 31.0400000 0.1646550
  64. 11.1900000 0.3873220
  65. 4.2490000 0.4570720
  66. 1.6240000 0.1516360
  67. 0.5322000 0.0018162
  68. Cl0 P
  69. 417.6000000 -0.0014357
  70. 98.3300000 -0.0107796
  71. 31.0400000 -0.0470075
  72. 11.1900000 -0.1110300
  73. 4.2490000 -0.1532750
  74. 1.6240000 0.0894609
  75. 0.5322000 0.5794440
  76. Cl0 P
  77. 0.1620000 1.0000000
  78. Cl0 D
  79. 0.6000000 1.0000000
  80. #H cc-pVDZ
  81. #BASIS SET reformatted: [2s,1p]
  82. #origin: db/NWChem.db
  83. H0 S
  84. 13.0100000 0.0196850
  85. 1.9620000 0.1379770
  86. 0.4446000 0.4781480
  87. H0 S
  88. 0.1220000 1.0000000
  89. H0 P
  90. 0.7270000 1.0000000
  91. end
  92.  
  93. scf
  94. singlet
  95. rhf
  96. end
  97.  
  98. tce
  99. scf
  100. mp4
  101. io ga
  102. 2eorb
  103. 2emet 4
  104. split 2
  105. freeze atomic
  106. tilesize 15
  107. attilesize 30
  108. end
  109.  
  110. task scf energy
  111. task tce energy
  112. ================================================================================
  113.  
  114.  
  115.  
  116.  
  117.  
  118.  
  119. Northwest Computational Chemistry Package (NWChem) 6.5
  120. ------------------------------------------------------
  121.  
  122.  
  123. Environmental Molecular Sciences Laboratory
  124. Pacific Northwest National Laboratory
  125. Richland, WA 99352
  126.  
  127. Copyright (c) 1994-2013
  128. Pacific Northwest National Laboratory
  129. Battelle Memorial Institute
  130.  
  131. NWChem is an open-source computational chemistry package
  132. distributed under the terms of the
  133. Educational Community License (ECL) 2.0
  134. A copy of the license is included with this distribution
  135. in the LICENSE.TXT file
  136.  
  137. ACKNOWLEDGMENT
  138. --------------
  139.  
  140. This software and its documentation were developed at the
  141. EMSL at Pacific Northwest National Laboratory, a multiprogram
  142. national laboratory, operated for the U.S. Department of Energy
  143. by Battelle under Contract Number DE-AC05-76RL01830. Support
  144. for this work was provided by the Department of Energy Office
  145. of Biological and Environmental Research, Office of Basic
  146. Energy Sciences, and the Office of Advanced Scientific Computing.
  147.  
  148.  
  149. Job information
  150. ---------------
  151.  
  152. hostname = su-mernst-01.westell.com
  153. program = nwchem
  154. date = Thu Jul 23 21:44:43 2015
  155.  
  156. compiled = Wed_Jul_15_14:34:53_2015
  157. source = /opt/science/nwchem/6.5
  158. nwchem branch = Development
  159. nwchem revision = 27248
  160. ga revision = 10576
  161. input = X.nw
  162. prefix = bugtest.
  163. data base = ./bugtest.db
  164. status = startup
  165. nproc = 1
  166. time left = -1s
  167.  
  168.  
  169.  
  170. Memory information
  171. ------------------
  172.  
  173. heap = 124999996 doubles = 953.7 Mbytes
  174. stack = 125000001 doubles = 953.7 Mbytes
  175. global = 250000000 doubles = 1907.3 Mbytes (distinct from heap & stack)
  176. total = 499999997 doubles = 3814.7 Mbytes
  177. verify = yes
  178. hardfail = no
  179.  
  180.  
  181. Directory information
  182. ---------------------
  183.  
  184. 0 permanent = .
  185. 0 scratch = .
  186.  
  187.  
  188.  
  189.  
  190. NWChem Input Module
  191. -------------------
  192.  
  193.  
  194. mp4bug
  195. ------
  196.  
  197. Scaling coordinates for geometry "geometry" by 1.889725989
  198. (inverse scale = 0.529177249)
  199.  
  200. Turning off AUTOSYM since
  201. SYMMETRY directive was detected!
  202.  
  203.  
  204. ------
  205. auto-z
  206. ------
  207.  
  208.  
  209. Geometry "geometry" -> ""
  210. -------------------------
  211.  
  212. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  213.  
  214. No. Tag Charge X Y Z
  215. ---- ---------------- ---------- -------------- -------------- --------------
  216. 1 Cl0 17.0000 -0.07254528 0.00000000 0.00000000
  217. 2 H0 1.0000 1.23326972 0.00000000 0.00000000
  218.  
  219. Atomic Mass
  220. -----------
  221.  
  222. Cl0 34.968850
  223. H0 1.007825
  224.  
  225.  
  226. Effective nuclear repulsion energy (a.u.) 6.8891942833
  227.  
  228. Nuclear Dipole moment (a.u.)
  229. ----------------------------
  230. X Y Z
  231. ---------------- ---------------- ----------------
  232. 0.0000000000 0.0000000000 0.0000000000
  233.  
  234.  
  235.  
  236. Z-matrix (autoz)
  237. --------
  238.  
  239. Units are Angstrom for bonds and degrees for angles
  240.  
  241. Type Name I J K L M Value
  242. ----------- -------- ----- ----- ----- ----- ----- ----------
  243. 1 Stretch 1 2 1.30582
  244.  
  245.  
  246. XYZ format geometry
  247. -------------------
  248. 2
  249. geometry
  250. Cl0 -0.07254528 0.00000000 0.00000000
  251. H0 1.23326972 0.00000000 0.00000000
  252.  
  253. ==============================================================================
  254. internuclear distances
  255. ------------------------------------------------------------------------------
  256. center one | center two | atomic units | angstroms
  257. ------------------------------------------------------------------------------
  258. 2 H0 | 1 Cl0 | 2.46763 | 1.30582
  259. ------------------------------------------------------------------------------
  260. number of included internuclear distances: 1
  261. ==============================================================================
  262.  
  263.  
  264.  
  265. library name resolved from: environment
  266. library file name is: </opt/science/nwchem/current/src/basis/libraries/>
  267.  
  268. Basis "ao basis" -> "" (spherical)
  269. -----
  270. Cl0 (Chlorine)
  271. --------------
  272. Exponent Coefficients
  273. -------------- ---------------------------------------------------------
  274. 1 S 1.27900000E+05 0.000241
  275. 1 S 1.91700000E+04 0.001871
  276. 1 S 4.36300000E+03 0.009708
  277. 1 S 1.23600000E+03 0.039315
  278. 1 S 4.03600000E+02 0.125932
  279. 1 S 1.45700000E+02 0.299341
  280. 1 S 5.68100000E+01 0.421886
  281. 1 S 2.32300000E+01 0.237201
  282. 1 S 6.64400000E+00 0.019153
  283. 1 S 2.57500000E+00 -0.003348
  284. 1 S 5.37100000E-01 0.000930
  285.  
  286. 2 S 1.27900000E+05 -0.000068
  287. 2 S 1.91700000E+04 -0.000522
  288. 2 S 4.36300000E+03 -0.002765
  289. 2 S 1.23600000E+03 -0.011154
  290. 2 S 4.03600000E+02 -0.038592
  291. 2 S 1.45700000E+02 -0.099485
  292. 2 S 5.68100000E+01 -0.201392
  293. 2 S 2.32300000E+01 -0.130313
  294. 2 S 6.64400000E+00 0.509443
  295. 2 S 2.57500000E+00 0.610725
  296. 2 S 5.37100000E-01 0.042155
  297.  
  298. 3 S 1.27900000E+05 0.000021
  299. 3 S 1.91700000E+04 0.000158
  300. 3 S 4.36300000E+03 0.000834
  301. 3 S 1.23600000E+03 0.003399
  302. 3 S 4.03600000E+02 0.011674
  303. 3 S 1.45700000E+02 0.030962
  304. 3 S 5.68100000E+01 0.062953
  305. 3 S 2.32300000E+01 0.046026
  306. 3 S 6.64400000E+00 -0.219312
  307. 3 S 2.57500000E+00 -0.408773
  308. 3 S 5.37100000E-01 0.638465
  309.  
  310. 4 S 1.93800000E-01 1.000000
  311.  
  312. 5 P 4.17600000E+02 0.005260
  313. 5 P 9.83300000E+01 0.039833
  314. 5 P 3.10400000E+01 0.164655
  315. 5 P 1.11900000E+01 0.387322
  316. 5 P 4.24900000E+00 0.457072
  317. 5 P 1.62400000E+00 0.151636
  318. 5 P 5.32200000E-01 0.001816
  319.  
  320. 6 P 4.17600000E+02 -0.001436
  321. 6 P 9.83300000E+01 -0.010780
  322. 6 P 3.10400000E+01 -0.047008
  323. 6 P 1.11900000E+01 -0.111030
  324. 6 P 4.24900000E+00 -0.153275
  325. 6 P 1.62400000E+00 0.089461
  326. 6 P 5.32200000E-01 0.579444
  327.  
  328. 7 P 1.62000000E-01 1.000000
  329.  
  330. 8 D 6.00000000E-01 1.000000
  331.  
  332. H0 (Hydrogen)
  333. -------------
  334. Exponent Coefficients
  335. -------------- ---------------------------------------------------------
  336. 1 S 1.30100000E+01 0.019685
  337. 1 S 1.96200000E+00 0.137977
  338. 1 S 4.44600000E-01 0.478148
  339.  
  340. 2 S 1.22000000E-01 1.000000
  341.  
  342. 3 P 7.27000000E-01 1.000000
  343.  
  344.  
  345.  
  346. Summary of "ao basis" -> "" (spherical)
  347. ------------------------------------------------------------------------------
  348. Tag Description Shells Functions and Types
  349. ---------------- ------------------------------ ------ ---------------------
  350. Cl0 user specified 8 18 4s3p1d
  351. H0 user specified 3 5 2s1p
  352.  
  353.  
  354. NWChem SCF Module
  355. -----------------
  356.  
  357.  
  358. mp4bug
  359.  
  360.  
  361.  
  362. ao basis = "ao basis"
  363. functions = 23
  364. atoms = 2
  365. closed shells = 9
  366. open shells = 0
  367. charge = 0.00
  368. wavefunction = RHF
  369. input vectors = atomic
  370. output vectors = ./bugtest.movecs
  371. use symmetry = F
  372. symmetry adapt = F
  373.  
  374.  
  375. Summary of "ao basis" -> "ao basis" (spherical)
  376. ------------------------------------------------------------------------------
  377. Tag Description Shells Functions and Types
  378. ---------------- ------------------------------ ------ ---------------------
  379. Cl0 user specified 8 18 4s3p1d
  380. H0 user specified 3 5 2s1p
  381.  
  382.  
  383.  
  384. Forming initial guess at 0.0s
  385.  
  386.  
  387. Superposition of Atomic Density Guess
  388. -------------------------------------
  389.  
  390. Sum of atomic energies: -459.97432548
  391.  
  392. Non-variational initial energy
  393. ------------------------------
  394.  
  395. Total energy = -460.023096
  396. 1-e energy = -648.953516
  397. 2-e energy = 182.041225
  398. HOMO = -0.443723
  399. LUMO = 0.079762
  400.  
  401.  
  402. Starting SCF solution at 0.4s
  403.  
  404.  
  405.  
  406. ----------------------------------------------
  407. Quadratically convergent ROHF
  408.  
  409. Convergence threshold : 1.000E-04
  410. Maximum no. of iterations : 30
  411. Final Fock-matrix accuracy: 1.000E-07
  412. ----------------------------------------------
  413.  
  414.  
  415. #quartets = 2.211D+03 #integrals = 9.977D+03 #direct = 0.0% #cached =100.0%
  416.  
  417.  
  418. Integral file = ./bugtest.aoints.0
  419. Record size in doubles = 65536 No. of integs per rec = 43688
  420. Max. records in memory = 3 Max. records in file = 41641
  421. No. of bits per label = 8 No. of bits per value = 64
  422.  
  423.  
  424. iter energy gnorm gmax time
  425. ----- ------------------- --------- --------- --------
  426. 1 -460.0731633263 4.00D-01 2.46D-01 0.6
  427. 2 -460.0875671762 1.30D-01 5.71D-02 0.6
  428. 3 -460.0889410745 4.04D-03 1.65D-03 0.6
  429. 4 -460.0889424304 7.06D-06 2.76D-06 0.7
  430.  
  431.  
  432. Final RHF results
  433. ------------------
  434.  
  435. Total SCF energy = -460.088942430400
  436. One-electron energy = -649.592246528720
  437. Two-electron energy = 182.614109815060
  438. Nuclear repulsion energy = 6.889194283260
  439.  
  440. Time for solution = 0.3s
  441.  
  442.  
  443. Final eigenvalues
  444. -----------------
  445.  
  446. 1
  447. 1 -104.8447
  448. 2 -10.5693
  449. 3 -8.0372
  450. 4 -8.0336
  451. 5 -8.0336
  452. 6 -1.1079
  453. 7 -0.6143
  454. 8 -0.4707
  455. 9 -0.4707
  456. 10 0.1410
  457. 11 0.4973
  458. 12 0.7515
  459. 13 0.7515
  460. 14 0.7546
  461. 15 0.8821
  462. 16 0.8821
  463. 17 0.9615
  464. 18 0.9817
  465. 19 0.9817
  466.  
  467. ROHF Final Molecular Orbital Analysis
  468. -------------------------------------
  469.  
  470. Vector 2 Occ=2.000000D+00 E=-1.056934D+01
  471. MO Center= -7.1D-02, 1.1D-16, -3.3D-16, r^2= 6.5D-02
  472. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  473. ----- ------------ --------------- ----- ------------ ---------------
  474. 2 1.003946 1 Cl s
  475.  
  476. Vector 3 Occ=2.000000D+00 E=-8.037199D+00
  477. MO Center= -7.4D-02, 1.8D-16, -5.1D-16, r^2= 5.7D-02
  478. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  479. ----- ------------ --------------- ----- ------------ ---------------
  480. 5 0.999897 1 Cl px
  481.  
  482. Vector 4 Occ=2.000000D+00 E=-8.033600D+00
  483. MO Center= -7.3D-02, 2.8D-18, 7.3D-16, r^2= 5.7D-02
  484. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  485. ----- ------------ --------------- ----- ------------ ---------------
  486. 7 0.999765 1 Cl pz
  487.  
  488. Vector 5 Occ=2.000000D+00 E=-8.033600D+00
  489. MO Center= -7.3D-02, -1.9D-16, 1.3D-18, r^2= 5.7D-02
  490. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  491. ----- ------------ --------------- ----- ------------ ---------------
  492. 6 0.999765 1 Cl py
  493.  
  494. Vector 6 Occ=2.000000D+00 E=-1.107902D+00
  495. MO Center= 1.3D-01, -5.0D-16, 1.8D-15, r^2= 8.4D-01
  496. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  497. ----- ------------ --------------- ----- ------------ ---------------
  498. 3 0.503659 1 Cl s 4 0.500045 1 Cl s
  499. 19 0.174264 2 H s
  500.  
  501. Vector 7 Occ=2.000000D+00 E=-6.142616D-01
  502. MO Center= 1.8D-01, 1.5D-16, -4.4D-16, r^2= 1.3D+00
  503. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  504. ----- ------------ --------------- ----- ------------ ---------------
  505. 8 0.474847 1 Cl px 19 0.371837 2 H s
  506. 11 0.281996 1 Cl px 4 -0.273368 1 Cl s
  507.  
  508. Vector 8 Occ=2.000000D+00 E=-4.707176D-01
  509. MO Center= -5.2D-02, 2.2D-17, 3.6D-16, r^2= 1.2D+00
  510. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  511. ----- ------------ --------------- ----- ------------ ---------------
  512. 10 0.606897 1 Cl pz 13 0.498014 1 Cl pz
  513.  
  514. Vector 9 Occ=2.000000D+00 E=-4.707176D-01
  515. MO Center= -5.2D-02, 5.2D-16, 4.4D-17, r^2= 1.2D+00
  516. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  517. ----- ------------ --------------- ----- ------------ ---------------
  518. 9 0.606897 1 Cl py 12 0.498014 1 Cl py
  519.  
  520. Vector 10 Occ=0.000000D+00 E= 1.410065D-01
  521. MO Center= 1.1D+00, -1.8D-16, -6.0D-16, r^2= 2.7D+00
  522. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  523. ----- ------------ --------------- ----- ------------ ---------------
  524. 20 1.474865 2 H s 4 -0.893635 1 Cl s
  525. 11 -0.829346 1 Cl px 8 -0.276416 1 Cl px
  526. 19 0.206498 2 H s
  527.  
  528. Vector 11 Occ=0.000000D+00 E= 4.973157D-01
  529. MO Center= 7.7D-01, 2.7D-16, 1.4D-16, r^2= 2.1D+00
  530. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  531. ----- ------------ --------------- ----- ------------ ---------------
  532. 19 1.032386 2 H s 20 -0.943246 2 H s
  533. 11 -0.363018 1 Cl px 18 0.323291 1 Cl d 2
  534. 16 -0.186652 1 Cl d 0
  535.  
  536. Vector 12 Occ=0.000000D+00 E= 7.514501D-01
  537. MO Center= -7.6D-02, 2.3D-17, 5.7D-15, r^2= 2.2D+00
  538. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  539. ----- ------------ --------------- ----- ------------ ---------------
  540. 13 -1.191494 1 Cl pz 10 1.137100 1 Cl pz
  541. 7 0.191881 1 Cl pz
  542.  
  543. Vector 13 Occ=0.000000D+00 E= 7.514501D-01
  544. MO Center= -7.6D-02, 4.3D-15, 3.8D-17, r^2= 2.2D+00
  545. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  546. ----- ------------ --------------- ----- ------------ ---------------
  547. 12 -1.191494 1 Cl py 9 1.137100 1 Cl py
  548. 6 0.191881 1 Cl py
  549.  
  550. Vector 14 Occ=0.000000D+00 E= 7.545951D-01
  551. MO Center= -6.2D-01, -4.3D-15, -6.0D-15, r^2= 1.8D+00
  552. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  553. ----- ------------ --------------- ----- ------------ ---------------
  554. 11 1.289720 1 Cl px 8 -1.031347 1 Cl px
  555. 3 0.606450 1 Cl s 20 -0.579134 2 H s
  556. 2 0.369819 1 Cl s 4 -0.281746 1 Cl s
  557. 5 -0.169885 1 Cl px 21 0.159858 2 H px
  558.  
  559. Vector 15 Occ=0.000000D+00 E= 8.821457D-01
  560. MO Center= 1.2D-01, 1.5D-17, 1.9D-16, r^2= 9.8D-01
  561. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  562. ----- ------------ --------------- ----- ------------ ---------------
  563. 17 0.862952 1 Cl d 1 23 -0.322757 2 H pz
  564.  
  565. Vector 16 Occ=0.000000D+00 E= 8.821457D-01
  566. MO Center= 1.2D-01, -4.7D-16, 2.0D-16, r^2= 9.8D-01
  567. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  568. ----- ------------ --------------- ----- ------------ ---------------
  569. 14 0.862952 1 Cl d -2 22 0.322757 2 H py
  570.  
  571. Vector 17 Occ=0.000000D+00 E= 9.615299D-01
  572. MO Center= 5.8D-01, -1.1D-16, -3.9D-16, r^2= 2.0D+00
  573. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  574. ----- ------------ --------------- ----- ------------ ---------------
  575. 4 2.579936 1 Cl s 3 -1.895701 1 Cl s
  576. 2 -1.323573 1 Cl s 20 -1.260454 2 H s
  577. 11 0.888134 1 Cl px 8 -0.365800 1 Cl px
  578. 19 0.244762 2 H s 21 0.228294 2 H px
  579. 1 -0.184648 1 Cl s
  580.  
  581. Vector 18 Occ=0.000000D+00 E= 9.817104D-01
  582. MO Center= -7.3D-02, -6.3D-17, -1.7D-16, r^2= 8.2D-01
  583. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  584. ----- ------------ --------------- ----- ------------ ---------------
  585. 15 0.918515 1 Cl d -1 16 -0.342414 1 Cl d 0
  586. 18 -0.197693 1 Cl d 2
  587.  
  588. Vector 19 Occ=0.000000D+00 E= 9.817104D-01
  589. MO Center= -7.3D-02, 2.2D-16, 1.1D-17, r^2= 8.2D-01
  590. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  591. ----- ------------ --------------- ----- ------------ ---------------
  592. 16 0.795458 1 Cl d 0 18 0.459257 1 Cl d 2
  593. 15 0.395386 1 Cl d -1
  594.  
  595.  
  596. center of mass
  597. --------------
  598. x = -0.06796419 y = 0.00000000 z = 0.00000000
  599.  
  600. moments of inertia (a.u.)
  601. ------------------
  602. 0.000000000000 0.000000000000 0.000000000000
  603. 0.000000000000 5.964944842482 0.000000000000
  604. 0.000000000000 0.000000000000 5.964944842482
  605.  
  606. Mulliken analysis of the total density
  607. --------------------------------------
  608.  
  609. Atom Charge Shell Charges
  610. ----------- ------ -------------------------------------------------------
  611. 1 Cl 17 17.18 2.00 2.01 0.93 0.98 6.00 3.01 2.23 0.03
  612. 2 H 1 0.82 0.65 0.12 0.05
  613.  
  614. Multipole analysis of the density wrt the origin
  615. ------------------------------------------------
  616.  
  617. L x y z total open nuclear
  618. - - - - ----- ---- -------
  619. 0 0 0 0 -0.000000 0.000000 18.000000
  620.  
  621. 1 1 0 0 0.569814 0.000000 0.000000
  622. 1 0 1 0 -0.000000 0.000000 0.000000
  623. 1 0 0 1 -0.000000 0.000000 0.000000
  624.  
  625. 2 2 0 0 -7.533404 0.000000 5.750921
  626. 2 1 1 0 -0.000000 0.000000 0.000000
  627. 2 1 0 1 0.000000 0.000000 0.000000
  628. 2 0 2 0 -10.316457 0.000000 0.000000
  629. 2 0 1 1 0.000000 0.000000 0.000000
  630. 2 0 0 2 -10.316457 0.000000 0.000000
  631.  
  632.  
  633. Parallel integral file used 1 records with 0 large values
  634.  
  635.  
  636. Task times cpu: 0.7s wall: 0.7s
  637.  
  638.  
  639. NWChem Input Module
  640. -------------------
  641.  
  642.  
  643. NWChem SCF Module
  644. -----------------
  645.  
  646.  
  647. mp4bug
  648.  
  649.  
  650.  
  651. ao basis = "ao basis"
  652. functions = 23
  653. atoms = 2
  654. closed shells = 9
  655. open shells = 0
  656. charge = 0.00
  657. wavefunction = RHF
  658. input vectors = ./bugtest.movecs
  659. output vectors = ./bugtest.movecs
  660. use symmetry = F
  661. symmetry adapt = F
  662.  
  663.  
  664. Summary of "ao basis" -> "ao basis" (spherical)
  665. ------------------------------------------------------------------------------
  666. Tag Description Shells Functions and Types
  667. ---------------- ------------------------------ ------ ---------------------
  668. Cl0 user specified 8 18 4s3p1d
  669. H0 user specified 3 5 2s1p
  670.  
  671.  
  672.  
  673. The SCF is already converged
  674.  
  675. Total SCF energy = -460.088942430400
  676.  
  677. NWChem Extensible Many-Electron Theory Module
  678. ---------------------------------------------
  679.  
  680. ======================================================
  681. This portion of the program was automatically
  682. generated by a Tensor Contraction Engine (TCE).
  683. The development of this portion of the program
  684. and TCE was supported by US Department of Energy,
  685. Office of Science, Office of Basic Energy Science.
  686. TCE is a product of Battelle and PNNL.
  687. Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
  688. ======================================================
  689.  
  690. mp4bug
  691.  
  692.  
  693. General Information
  694. -------------------
  695. Number of processors : 1
  696. Wavefunction type : Restricted Hartree-Fock
  697. No. of electrons : 18
  698. Alpha electrons : 9
  699. Beta electrons : 9
  700. No. of orbitals : 46
  701. Alpha orbitals : 23
  702. Beta orbitals : 23
  703. Alpha frozen cores : 5
  704. Beta frozen cores : 5
  705. Alpha frozen virtuals : 0
  706. Beta frozen virtuals : 0
  707. Spin multiplicity : singlet
  708. Number of AO functions : 23
  709. Number of AO shells : 11
  710. Use of symmetry is : off
  711. Symmetry adaption is : off
  712. Schwarz screening : 0.10D-09
  713.  
  714. Correlation Information
  715. -----------------------
  716. Calculation type : Fourth-order tensor many-body perturbation theory
  717. Perturbative correction : none
  718. Max iterations : 100
  719. Residual threshold : 0.10D-06
  720. T(0) DIIS level shift : 0.00D+00
  721. L(0) DIIS level shift : 0.00D+00
  722. T(1) DIIS level shift : 0.00D+00
  723. L(1) DIIS level shift : 0.00D+00
  724. T(R) DIIS level shift : 0.00D+00
  725. T(I) DIIS level shift : 0.00D+00
  726. CC-T/L Amplitude update : 5-th order DIIS
  727. I/O scheme : Global Array Library
  728. L-threshold : 0.10D-06
  729. EOM-threshold : 0.10D-06
  730. no EOMCCSD initial starts read in
  731. TCE RESTART OPTIONS
  732. READ_INT: F
  733. WRITE_INT: F
  734. READ_TA: F
  735. WRITE_TA: F
  736. READ_XA: F
  737. WRITE_XA: F
  738. READ_IN3: F
  739. WRITE_IN3: F
  740. SLICE: F
  741. D4D5: F
  742.  
  743. Memory Information
  744. ------------------
  745. Available GA space size is 249999471 doubles
  746. Available MA space size is 249997900 doubles
  747.  
  748. Maximum block size supplied by input
  749. Maximum block size 15 doubles
  750.  
  751. tile_dim = 14
  752.  
  753. Block Spin Irrep Size Offset Alpha
  754. -------------------------------------------------
  755. 1 alpha a 4 doubles 0 1
  756. 2 beta a 4 doubles 4 1
  757. 3 alpha a 14 doubles 8 3
  758. 4 beta a 14 doubles 22 3
  759.  
  760. Global array virtual files algorithm will be used
  761.  
  762. Parallel file system coherency ......... OK
  763.  
  764. #quartets = 2.211D+03 #integrals = 9.977D+03 #direct = 0.0% #cached =100.0%
  765.  
  766.  
  767. Integral file = ./bugtest.aoints.0
  768. Record size in doubles = 65536 No. of integs per rec = 43688
  769. Max. records in memory = 3 Max. records in file = 41641
  770. No. of bits per label = 8 No. of bits per value = 64
  771.  
  772.  
  773. Fock matrix recomputed
  774. 1-e file size = 324
  775. 1-e file name = ./bugtest.f1
  776. Cpu & wall time / sec 0.2 0.2
  777. 4-electron integrals stored in orbital form
  778.  
  779. v2 file size = 56816
  780. 4-index algorithm nr. 4 is used
  781. imaxsize = 30
  782. imaxsize ichop = 0
  783. next size_4af ====> 0
  784. next size_4af ====> 279841
  785. size_2e ===== 56816
  786. Cpu & wall time / sec 0.7 0.7
  787. T1-number-of-tasks 1
  788.  
  789. t1 file size = 56
  790. t1 file name = ./bugtest.t1
  791. t1 file handle = -998
  792. T2-number-of-boxes 2
  793.  
  794. t2 file size = 6272
  795. t2 file name = ./bugtest.t2
  796. t2 file handle = -996
  797.  
  798. t3 file size = 526848
  799. t3 file name = ./bugtest.t3
  800.  
  801. MBPT(2) iterations
  802. --------------------------------------------------------
  803. Iter Residuum Correlation Cpu Wall
  804. --------------------------------------------------------
  805. key= 3
  806. ------------------------------------------------------------------------
  807. hashv2: key not found 2 0
  808. ------------------------------------------------------------------------
  809. ------------------------------------------------------------------------
  810. current input line :
  811. 106: task tce energy
  812. ------------------------------------------------------------------------
  813. ------------------------------------------------------------------------
  814. This error has not yet been assigned to a category
  815. ------------------------------------------------------------------------
  816. For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
  817.  
  818.  
  819. For further details see manual section: No section for this category
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