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  1. nwchem, len=6
  2. X.nw, len=4
  3. argument 1 = X.nw
  4.  
  5.  
  6.  
  7. ============================== echo of input deck ==============================
  8. echo
  9.  
  10. start bugtest
  11.  
  12. title "mp4bug"
  13.  
  14. geometry units angstroms print xyz
  15. symmetry c1
  16. Cl0 0.000000 0.000000 0.000000
  17. H0 1.305815 0.000000 0.000000
  18. end
  19.  
  20. basis spherical
  21. #Cl cc-pVDZ
  22. #BASIS SET reformatted: [4s,3p,1d]
  23. #origin: db/NWChem.db
  24. Cl0 S
  25. 127900.0000000 0.0002412
  26. 19170.0000000 0.0018709
  27. 4363.0000000 0.0097083
  28. 1236.0000000 0.0393153
  29. 403.6000000 0.1259320
  30. 145.7000000 0.2993410
  31. 56.8100000 0.4218860
  32. 23.2300000 0.2372010
  33. 6.6440000 0.0191531
  34. 2.5750000 -0.0033479
  35. 0.5371000 0.0009299
  36. Cl0 S
  37. 127900.0000000 -0.0000679
  38. 19170.0000000 -0.0005218
  39. 4363.0000000 -0.0027651
  40. 1236.0000000 -0.0111537
  41. 403.6000000 -0.0385919
  42. 145.7000000 -0.0994848
  43. 56.8100000 -0.2013920
  44. 23.2300000 -0.1303130
  45. 6.6440000 0.5094430
  46. 2.5750000 0.6107250
  47. 0.5371000 0.0421549
  48. Cl0 S
  49. 127900.0000000 0.0000205
  50. 19170.0000000 0.0001583
  51. 4363.0000000 0.0008336
  52. 1236.0000000 0.0033988
  53. 403.6000000 0.0116738
  54. 145.7000000 0.0309622
  55. 56.8100000 0.0629533
  56. 23.2300000 0.0460257
  57. 6.6440000 -0.2193120
  58. 2.5750000 -0.4087730
  59. 0.5371000 0.6384650
  60. Cl0 S
  61. 0.1938000 1.0000000
  62. Cl0 P
  63. 417.6000000 0.0052598
  64. 98.3300000 0.0398332
  65. 31.0400000 0.1646550
  66. 11.1900000 0.3873220
  67. 4.2490000 0.4570720
  68. 1.6240000 0.1516360
  69. 0.5322000 0.0018162
  70. Cl0 P
  71. 417.6000000 -0.0014357
  72. 98.3300000 -0.0107796
  73. 31.0400000 -0.0470075
  74. 11.1900000 -0.1110300
  75. 4.2490000 -0.1532750
  76. 1.6240000 0.0894609
  77. 0.5322000 0.5794440
  78. Cl0 P
  79. 0.1620000 1.0000000
  80. Cl0 D
  81. 0.6000000 1.0000000
  82. #H cc-pVDZ
  83. #BASIS SET reformatted: [2s,1p]
  84. #origin: db/NWChem.db
  85. H0 S
  86. 13.0100000 0.0196850
  87. 1.9620000 0.1379770
  88. 0.4446000 0.4781480
  89. H0 S
  90. 0.1220000 1.0000000
  91. H0 P
  92. 0.7270000 1.0000000
  93. end
  94.  
  95. scf
  96. singlet
  97. rhf
  98. end
  99.  
  100. tce
  101. scf
  102. mp4
  103. io ga
  104. 2eorb
  105. 2emet 4
  106. split 2
  107. freeze atomic
  108. tilesize 15
  109. attilesize 30
  110. end
  111.  
  112. task scf energy
  113. task tce energy
  114. ================================================================================
  115.  
  116.  
  117.  
  118.  
  119.  
  120.  
  121. Northwest Computational Chemistry Package (NWChem) 6.0
  122. ------------------------------------------------------
  123.  
  124.  
  125. Environmental Molecular Sciences Laboratory
  126. Pacific Northwest National Laboratory
  127. Richland, WA 99352
  128.  
  129. Copyright (c) 1994-2010
  130. Pacific Northwest National Laboratory
  131. Battelle Memorial Institute
  132.  
  133. NWChem is an open-source computational chemistry package
  134. distributed under the terms of the
  135. Educational Community License (ECL) 2.0
  136. A copy of the license is included with this distribution
  137. in the LICENSE.TXT file
  138.  
  139. ACKNOWLEDGMENT
  140. --------------
  141.  
  142. This software and its documentation were developed at the
  143. EMSL at Pacific Northwest National Laboratory, a multiprogram
  144. national laboratory, operated for the U.S. Department of Energy
  145. by Battelle under Contract Number DE-AC05-76RL01830. Support
  146. for this work was provided by the Department of Energy Office
  147. of Biological and Environmental Research, Office of Basic
  148. Energy Sciences, and the Office of Advanced Scientific Computing.
  149.  
  150.  
  151. Job information
  152. ---------------
  153.  
  154. hostname = IE9Win7
  155. program = nwchem
  156. date = Thu Jul 23 21:31:57 2015
  157.  
  158. compiled = Sun_Aug_21_03:01:43_2011
  159. source = /cygdrive/i/media/FreeSciSoft/NW_Win/nw-6.0
  160. nwchem branch = 6.0
  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 = 13107201 doubles = 100.0 Mbytes
  174. stack = 13107201 doubles = 100.0 Mbytes
  175. global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
  176. total = 52428802 doubles = 400.0 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 1.30581
  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 | 1.30581
  259. ------------------------------------------------------------------------------
  260. number of included internuclear distances: 1
  261. ==============================================================================
  262.  
  263.  
  264.  
  265. warning:::::::::::::: from_compile
  266. NWCHEM_BASIS_LIBRARY is: </cygdrive/i/media/FreeSciSoft/NW_Win/nw-6.0/src/basis/libraries/>
  267. but file does not exist or you do not have access to it !
  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 0.1s
  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 0.6s
  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 = 218318
  421. No. of bits per label = 8 No. of bits per value = 64
  422.  
  423.  
  424. iter energy gnorm gmax time
  425. ----- ------------------- --------- --------- --------
  426. 1 -460.0731633267 4.00D-01 2.46D-01 0.7
  427. 2 -460.0875671766 1.30D-01 6.98D-02 0.7
  428. 3 -460.0889410749 4.04D-03 1.65D-03 0.7
  429. 4 -460.0889424308 7.06D-06 2.76D-06 0.7
  430.  
  431.  
  432. Final RHF results
  433. ------------------
  434.  
  435. Total SCF energy = -460.088942430774
  436. One-electron energy = -649.592246528885
  437. Two-electron energy = 182.614109814851
  438. Nuclear repulsion energy = 6.889194283260
  439.  
  440. Time for solution = 0.2s
  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, -5.0D-16, -7.8D-17, 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, 9.5D-16, 1.4D-17, 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, 5.7D-18, 6.8D-17, 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, -5.7D-16, -3.5D-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, 4.0D-16, 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, -1.1D-16, -9.2D-18, 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, 5.5D-17, -2.6D-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, -1.1D-15, -1.0D-16, 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-17, -9.6D-17, 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, 1.2D-15, 2.7D-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, 3.9D-17, 6.1D-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, 1.3D-14, -1.2D-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, -1.2D-14, -6.2D-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, 1.4D-16, 4.9D-17, 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, 5.0D-17, -7.1D-17, 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-15, -2.5D-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, -2.2D-16, 2.1D-16, r^2= 8.2D-01
  583. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  584. ----- ------------ --------------- ----- ------------ ---------------
  585. 15 0.999962 1 Cl d -1
  586.  
  587. Vector 19 Occ=0.000000D+00 E= 9.817104D-01
  588. MO Center= -7.3D-02, -8.8D-17, -5.4D-17, r^2= 8.2D-01
  589. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  590. ----- ------------ --------------- ----- ------------ ---------------
  591. 16 0.865993 1 Cl d 0 18 0.499981 1 Cl d 2
  592.  
  593.  
  594. center of mass
  595. --------------
  596. x = -0.06796419 y = 0.00000000 z = 0.00000000
  597.  
  598. moments of inertia (a.u.)
  599. ------------------
  600. 0.000000000000 0.000000000000 0.000000000000
  601. 0.000000000000 5.964944842482 0.000000000000
  602. 0.000000000000 0.000000000000 5.964944842482
  603.  
  604. Mulliken analysis of the total density
  605. --------------------------------------
  606.  
  607. Atom Charge Shell Charges
  608. ----------- ------ -------------------------------------------------------
  609. 1 Cl 17 17.18 2.00 2.01 0.93 0.98 6.00 3.01 2.23 0.03
  610. 2 H 1 0.82 0.65 0.12 0.05
  611.  
  612. Multipole analysis of the density wrt the origin
  613. ------------------------------------------------
  614.  
  615. L x y z total open nuclear
  616. - - - - ----- ---- -------
  617. 0 0 0 0 0.000000 0.000000 18.000000
  618.  
  619. 1 1 0 0 0.569814 0.000000 0.000000
  620. 1 0 1 0 0.000000 0.000000 0.000000
  621. 1 0 0 1 0.000000 0.000000 0.000000
  622.  
  623. 2 2 0 0 -7.533404 0.000000 5.750921
  624. 2 1 1 0 0.000000 0.000000 0.000000
  625. 2 1 0 1 0.000000 0.000000 0.000000
  626. 2 0 2 0 -10.316457 0.000000 0.000000
  627. 2 0 1 1 0.000000 0.000000 0.000000
  628. 2 0 0 2 -10.316457 0.000000 0.000000
  629.  
  630.  
  631. Parallel integral file used 1 records with 0 large values
  632.  
  633.  
  634. Task times cpu: 0.7s wall: 0.9s
  635.  
  636.  
  637. NWChem Input Module
  638. -------------------
  639.  
  640.  
  641. NWChem SCF Module
  642. -----------------
  643.  
  644.  
  645. mp4bug
  646.  
  647.  
  648.  
  649. ao basis = "ao basis"
  650. functions = 23
  651. atoms = 2
  652. closed shells = 9
  653. open shells = 0
  654. charge = 0.00
  655. wavefunction = RHF
  656. input vectors = ./bugtest.movecs
  657. output vectors = ./bugtest.movecs
  658. use symmetry = F
  659. symmetry adapt = F
  660.  
  661.  
  662. Summary of "ao basis" -> "ao basis" (spherical)
  663. ------------------------------------------------------------------------------
  664. Tag Description Shells Functions and Types
  665. ---------------- ------------------------------ ------ ---------------------
  666. Cl0 user specified 8 18 4s3p1d
  667. H0 user specified 3 5 2s1p
  668.  
  669.  
  670.  
  671. The SCF is already converged
  672.  
  673. Total SCF energy = -460.088942430774
  674.  
  675. NWChem Extensible Many-Electron Theory Module
  676. ---------------------------------------------
  677.  
  678. ======================================================
  679. This portion of the program was automatically
  680. generated by a Tensor Contraction Engine (TCE).
  681. The development of this portion of the program
  682. and TCE was supported by US Department of Energy,
  683. Office of Science, Office of Basic Energy Science.
  684. TCE is a product of Battelle and PNNL.
  685. Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
  686. ======================================================
  687.  
  688. mp4bug
  689.  
  690.  
  691. General Information
  692. -------------------
  693. Number of processors : 1
  694. Wavefunction type : Restricted Hartree-Fock
  695. No. of electrons : 18
  696. Alpha electrons : 9
  697. Beta electrons : 9
  698. No. of orbitals : 46
  699. Alpha orbitals : 23
  700. Beta orbitals : 23
  701. Alpha frozen cores : 5
  702. Beta frozen cores : 5
  703. Alpha frozen virtuals : 0
  704. Beta frozen virtuals : 0
  705. Spin multiplicity : singlet
  706. Number of AO functions : 23
  707. Number of AO shells : 11
  708. Use of symmetry is : off
  709. Symmetry adaption is : off
  710. Schwarz screening : 0.10D-09
  711.  
  712. Correlation Information
  713. -----------------------
  714. Calculation type : Fourth-order tensor many-body perturbation theory
  715. Perturbative correction : none
  716. Max iterations : 100
  717. Residual threshold : 0.10D-06
  718. T(0) DIIS level shift : 0.00D+00
  719. L(0) DIIS level shift : 0.00D+00
  720. T(1) DIIS level shift : 0.00D+00
  721. L(1) DIIS level shift : 0.00D+00
  722. T(R) DIIS level shift : 0.00D+00
  723. T(I) DIIS level shift : 0.00D+00
  724. CC-T/L Amplitude update : 5-th order DIIS
  725. I/O scheme : Global Array Library
  726.  
  727. Memory Information
  728. ------------------
  729. Available GA space size is 26213871 doubles
  730. Available MA space size is 26212716 doubles
  731.  
  732. Maximum block size supplied by input
  733. Maximum block size 15 doubles
  734.  
  735. tile_dim = 14
  736.  
  737. Block Spin Irrep Size Offset Alpha
  738. -------------------------------------------------
  739. 1 alpha a 4 doubles 0 1
  740. 2 beta a 4 doubles 4 1
  741. 3 alpha a 14 doubles 8 3
  742. 4 beta a 14 doubles 22 3
  743.  
  744. Global array virtual files algorithm will be used
  745.  
  746. Parallel file system coherency ......... OK
  747.  
  748. #quartets = 2.211D+03 #integrals = 9.977D+03 #direct = 0.0% #cached =100.0%
  749.  
  750.  
  751. Integral file = ./bugtest.aoints.0
  752. Record size in doubles = 65536 No. of integs per rec = 43688
  753. Max. records in memory = 3 Max. records in file = 218318
  754. No. of bits per label = 8 No. of bits per value = 64
  755.  
  756.  
  757. Fock matrix recomputed
  758. 1-e file size = 324
  759. 1-e file name = ./bugtest.f1
  760. Cpu & wall time / sec 0.4 0.4
  761. 4-electron integrals stored in orbital form
  762.  
  763. v2 file size = 56816
  764. 4-index algorithm nr. 4 is used
  765. imaxsize = 30
  766. imaxsize ichop = 0
  767. next size_4af ====> 0
  768. next size_4af ====> 279841
  769. size_2e ===== 56816
  770. Cpu & wall time / sec 0.8 1.1
  771. do_pt = F
  772. do_lam_pt = F
  773. do_cr_pt = F
  774. do_lcr_pt = F
  775. do_2t_pt = F
  776. T1-number-of-tasks 1
  777.  
  778. t1 file size = 56
  779. t1 file name = ./bugtest.t1
  780. t1 file handle = -998
  781. T2-number-of-boxes 2
  782.  
  783. t2 file size = 6272
  784. t2 file name = ./bugtest.t2
  785. t2 file handle = -996
  786.  
  787. t3 file size = 526848
  788. t3 file name = ./bugtest.t3
  789.  
  790. MBPT(2) iterations
  791. --------------------------------------------------------
  792. Iter Residuum Correlation Cpu Wall
  793. --------------------------------------------------------
  794. 1 0.0000000887792 -0.1466283731112 0.0 0.0
  795. --------------------------------------------------------
  796. Iterations converged
  797. MBPT(2) correlation energy / hartree = -0.146628373111180
  798. MBPT(2) total energy / hartree = -460.235570803885537
  799.  
  800. MBPT(3) iterations
  801. --------------------------------------------------------
  802. Iter Residuum Correlation Cpu Wall
  803. --------------------------------------------------------
  804. 1 0.1924505849001 0.0000000000000 0.2 0.3
  805. 2 0.0000001391096 -0.0156233056664 0.3 0.3
  806. 3 0.0000000000001 -0.0156233064129 0.3 0.3
  807. --------------------------------------------------------
  808. Iterations converged
  809. MBPT(3) correlation energy / hartree = -0.015623306412936
  810. MBPT(3) total energy / hartree = -460.251194110298457
  811.  
  812. MBPT(4) iterations
  813. --------------------------------------------------------
  814. Iter Residuum Correlation Cpu Wall
  815. --------------------------------------------------------
  816. 1 0.0266559094036 0.0000000000000 0.1 0.1
  817. 2 0.0000000097996 -0.0027685271615 0.0 0.0
  818. --------------------------------------------------------
  819. Iterations converged
  820. MBPT(4) correlation energy / hartree = -0.002768527161473
  821. MBPT(4) total energy / hartree = -460.253962637459949
  822.  
  823. Parallel integral file used 1 records with 0 large values
  824.  
  825.  
  826. Task times cpu: 2.1s wall: 2.5s
  827. Summary of allocated global arrays
  828. -----------------------------------
  829. No active global arrays
  830.  
  831.  
  832.  
  833. GA Statistics for process 0
  834. ------------------------------
  835.  
  836. create destroy get put acc scatter gather read&inc
  837. calls: 288 288 2705 1085 1656 0 0 0
  838. number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
  839. bytes total: 1.73e+08 2.00e+07 6.61e+08 0.00e+00 0.00e+00 0.00e+00
  840. bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
  841. Max memory consumed for GA by this process: 30391352 bytes
  842. MA_summarize_allocated_blocks: starting scan ...
  843. MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
  844. MA usage statistics:
  845.  
  846. allocation statistics:
  847. heap stack
  848. ---- -----
  849. current number of blocks 0 0
  850. maximum number of blocks 17 40
  851. current total bytes 0 0
  852. maximum total bytes 1585212 22509084
  853. maximum total K-bytes 1586 22510
  854. maximum total M-bytes 2 23
  855.  
  856.  
  857. NWChem Input Module
  858. -------------------
  859.  
  860.  
  861.  
  862.  
  863.  
  864. CITATION
  865. --------
  866. Please cite the following reference when publishing
  867. results obtained with NWChem:
  868.  
  869. M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
  870. T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
  871. E. Apra, T.L. Windus, W.A. de Jong
  872. "NWChem: a comprehensive and scalable open-source
  873. solution for large scale molecular simulations"
  874. Comput. Phys. Commun. 181, 1477 (2010)
  875. doi:10.1016/j.cpc.2010.04.018
  876.  
  877. AUTHORS & CONTRIBUTORS
  878. ----------------------
  879. E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
  880. M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
  881. J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
  882. R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
  883. V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
  884. Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
  885. G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
  886. R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
  887. D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
  888. K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
  889. B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
  890. X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
  891. M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
  892.  
  893. Total times cpu: 2.8s wall: 3.5s
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