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  1. argument 1 = h2o_raman_3.nw
  2.  
  3.  
  4.  
  5. ============================== echo of input deck ==============================
  6. echo
  7.  
  8. start h2o_raman_3
  9.  
  10. title "TDDFT h2o BP86/aug-cc-pVTZ"
  11.  
  12. geometry
  13. symmetry c1
  14. O 0.00000000 0.00000000 0.12982363
  15. H 0.75933475 0.00000000 -0.46621158
  16. H -0.75933475 0.00000000 -0.46621158
  17. end
  18.  
  19. basis spherical
  20. O library aug-cc-pVTZ
  21. H library aug-cc-pVTZ
  22. end
  23.  
  24. dft
  25. xc becke88 perdew86
  26. convergence energy 1d-8 nolevelshifting
  27. direct
  28. end
  29.  
  30. hessian
  31. thresh 1d-8
  32. profile
  33. end
  34.  
  35. property
  36. response 1 8.8559E-2
  37. damping 0.007
  38. end
  39.  
  40. raman
  41. normal
  42. end
  43.  
  44. task dft optimize
  45. task dft raman
  46. ================================================================================
  47.  
  48.  
  49.  
  50.  
  51.  
  52.  
  53. Northwest Computational Chemistry Package (NWChem) 6.0
  54. ------------------------------------------------------
  55.  
  56.  
  57. Environmental Molecular Sciences Laboratory
  58. Pacific Northwest National Laboratory
  59. Richland, WA 99352
  60.  
  61. Copyright (c) 1994-2010
  62. Pacific Northwest National Laboratory
  63. Battelle Memorial Institute
  64.  
  65. NWChem is an open-source computational chemistry package
  66. distributed under the terms of the
  67. Educational Community License (ECL) 2.0
  68. A copy of the license is included with this distribution
  69. in the LICENSE.TXT file
  70.  
  71. ACKNOWLEDGMENT
  72. --------------
  73.  
  74. This software and its documentation were developed at the
  75. EMSL at Pacific Northwest National Laboratory, a multiprogram
  76. national laboratory, operated for the U.S. Department of Energy
  77. by Battelle under Contract Number DE-AC05-76RL01830. Support
  78. for this work was provided by the Department of Energy Office
  79. of Biological and Environmental Research, Office of Basic
  80. Energy Sciences, and the Office of Advanced Scientific Computing.
  81.  
  82.  
  83. Job information
  84. ---------------
  85.  
  86. hostname = orion
  87. program = ../../../bin/LINUX64/nwchem
  88. date = Thu Sep 29 09:57:34 2011
  89.  
  90. compiled = Wed_Sep_28_15:28:46_2011
  91. source = /home/niri/nwchem/nwchem-trunk
  92. nwchem branch = Development
  93. input = h2o_raman_3.nw
  94. prefix = h2o_raman_3.
  95. data base = ./h2o_raman_3.db
  96. status = startup
  97. nproc = 4
  98. time left = -1s
  99.  
  100.  
  101.  
  102. Memory information
  103. ------------------
  104.  
  105. heap = 13107201 doubles = 100.0 Mbytes
  106. stack = 13107201 doubles = 100.0 Mbytes
  107. global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
  108. total = 52428802 doubles = 400.0 Mbytes
  109. verify = yes
  110. hardfail = no
  111.  
  112.  
  113. Directory information
  114. ---------------------
  115.  
  116. 0 permanent = .
  117. 0 scratch = .
  118.  
  119.  
  120.  
  121.  
  122. NWChem Input Module
  123. -------------------
  124.  
  125.  
  126. TDDFT h2o BP86/aug-cc-pVTZ
  127. --------------------------
  128. ncenter= 3
  129.  
  130. Scaling coordinates for geometry "geometry" by 1.889725989
  131. (inverse scale = 0.529177249)
  132.  
  133. Turning off AUTOSYM since
  134. SYMMETRY directive was detected!
  135.  
  136.  
  137. ------
  138. auto-z
  139. ------
  140.  
  141.  
  142. Geometry "geometry" -> ""
  143. -------------------------
  144.  
  145. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  146.  
  147. No. Tag Charge X Y Z
  148. ---- ---------------- ---------- -------------- -------------- --------------
  149. 1 O 8.0000 0.00000000 0.00000000 0.11920704
  150. 2 H 1.0000 0.75933475 0.00000000 -0.47682817
  151. 3 H 1.0000 -0.75933475 0.00000000 -0.47682817
  152.  
  153. Atomic Mass
  154. -----------
  155.  
  156. O 15.994910
  157. H 1.007825
  158.  
  159.  
  160. Effective nuclear repulsion energy (a.u.) 9.1194413826
  161.  
  162. Nuclear Dipole moment (a.u.)
  163. ----------------------------
  164. X Y Z
  165. ---------------- ---------------- ----------------
  166. 0.0000000000 0.0000000000 0.0000000000
  167.  
  168.  
  169.  
  170. Z-matrix (autoz)
  171. --------
  172.  
  173. Units are Angstrom for bonds and degrees for angles
  174.  
  175. Type Name I J K L M Value
  176. ----------- -------- ----- ----- ----- ----- ----- ----------
  177. 1 Stretch 1 2 0.96532
  178. 2 Stretch 1 3 0.96532
  179. 3 Bend 2 1 3 103.74015
  180.  
  181.  
  182. XYZ format geometry
  183. -------------------
  184. 3
  185. geometry
  186. O 0.00000000 0.00000000 0.11920704
  187. H 0.75933475 0.00000000 -0.47682817
  188. H -0.75933475 0.00000000 -0.47682817
  189.  
  190. ==============================================================================
  191. internuclear distances
  192. ------------------------------------------------------------------------------
  193. center one | center two | atomic units | angstroms
  194. ------------------------------------------------------------------------------
  195. 2 H | 1 O | 1.82419 | 0.96532
  196. 3 H | 1 O | 1.82419 | 0.96532
  197. ------------------------------------------------------------------------------
  198. number of included internuclear distances: 2
  199. ==============================================================================
  200.  
  201.  
  202.  
  203. ==============================================================================
  204. internuclear angles
  205. ------------------------------------------------------------------------------
  206. center 1 | center 2 | center 3 | degrees
  207. ------------------------------------------------------------------------------
  208. 2 H | 1 O | 3 H | 103.74
  209. ------------------------------------------------------------------------------
  210. number of included internuclear angles: 1
  211. ==============================================================================
  212.  
  213.  
  214.  
  215. library name resolved from: environment
  216. library file name is: </home/niri/nwchem/nwchem-trunk/src/basis/libraries/>
  217.  
  218. Basis "ao basis" -> "" (spherical)
  219. -----
  220. O (Oxygen)
  221. ----------
  222. Exponent Coefficients
  223. -------------- ---------------------------------------------------------
  224. 1 S 1.53300000E+04 0.000508
  225. 1 S 2.29900000E+03 0.003929
  226. 1 S 5.22400000E+02 0.020243
  227. 1 S 1.47300000E+02 0.079181
  228. 1 S 4.75500000E+01 0.230687
  229. 1 S 1.67600000E+01 0.433118
  230. 1 S 6.20700000E+00 0.350260
  231. 1 S 6.88200000E-01 -0.008154
  232.  
  233. 2 S 1.53300000E+04 -0.000115
  234. 2 S 2.29900000E+03 -0.000895
  235. 2 S 5.22400000E+02 -0.004636
  236. 2 S 1.47300000E+02 -0.018724
  237. 2 S 4.75500000E+01 -0.058463
  238. 2 S 1.67600000E+01 -0.136463
  239. 2 S 6.20700000E+00 -0.175740
  240. 2 S 6.88200000E-01 0.603418
  241.  
  242. 3 S 1.75200000E+00 1.000000
  243.  
  244. 4 S 2.38400000E-01 1.000000
  245.  
  246. 5 S 7.37600000E-02 1.000000
  247.  
  248. 6 P 3.44600000E+01 0.015928
  249. 6 P 7.74900000E+00 0.099740
  250. 6 P 2.28000000E+00 0.310492
  251.  
  252. 7 P 7.15600000E-01 1.000000
  253.  
  254. 8 P 2.14000000E-01 1.000000
  255.  
  256. 9 P 5.97400000E-02 1.000000
  257.  
  258. 10 D 2.31400000E+00 1.000000
  259.  
  260. 11 D 6.45000000E-01 1.000000
  261.  
  262. 12 D 2.14000000E-01 1.000000
  263.  
  264. 13 F 1.42800000E+00 1.000000
  265.  
  266. 14 F 5.00000000E-01 1.000000
  267.  
  268. H (Hydrogen)
  269. ------------
  270. Exponent Coefficients
  271. -------------- ---------------------------------------------------------
  272. 1 S 3.38700000E+01 0.006068
  273. 1 S 5.09500000E+00 0.045308
  274. 1 S 1.15900000E+00 0.202822
  275.  
  276. 2 S 3.25800000E-01 1.000000
  277.  
  278. 3 S 1.02700000E-01 1.000000
  279.  
  280. 4 S 2.52600000E-02 1.000000
  281.  
  282. 5 P 1.40700000E+00 1.000000
  283.  
  284. 6 P 3.88000000E-01 1.000000
  285.  
  286. 7 P 1.02000000E-01 1.000000
  287.  
  288. 8 D 1.05700000E+00 1.000000
  289.  
  290. 9 D 2.47000000E-01 1.000000
  291.  
  292.  
  293.  
  294. Summary of "ao basis" -> "" (spherical)
  295. ------------------------------------------------------------------------------
  296. Tag Description Shells Functions and Types
  297. ---------------- ------------------------------ ------ ---------------------
  298. O aug-cc-pVTZ 14 46 5s4p3d2f
  299. H aug-cc-pVTZ 9 23 4s3p2d
  300.  
  301.  
  302. perdew86 is a nonlocal functional; adding perdew81 local functional.
  303.  
  304.  
  305. NWChem Geometry Optimization
  306. ----------------------------
  307.  
  308.  
  309.  
  310.  
  311. TDDFT h2o BP86/aug-cc-pVTZ
  312.  
  313.  
  314. maximum gradient threshold (gmax) = 0.000450
  315. rms gradient threshold (grms) = 0.000300
  316. maximum cartesian step threshold (xmax) = 0.001800
  317. rms cartesian step threshold (xrms) = 0.001200
  318. fixed trust radius (trust) = 0.300000
  319. maximum step size to saddle (sadstp) = 0.100000
  320. energy precision (eprec) = 5.0D-06
  321. maximum number of steps (nptopt) = 20
  322. initial hessian option (inhess) = 0
  323. line search option (linopt) = 1
  324. hessian update option (modupd) = 1
  325. saddle point option (modsad) = 0
  326. initial eigen-mode to follow (moddir) = 0
  327. initial variable to follow (vardir) = 0
  328. follow first negative mode (firstneg) = T
  329. apply conjugacy (opcg) = F
  330. source of zmatrix = autoz
  331.  
  332.  
  333. -------------------
  334. Energy Minimization
  335. -------------------
  336.  
  337.  
  338. Names of Z-matrix variables
  339. 1 2 3
  340.  
  341. Variables with the same non-blank name are constrained to be equal
  342.  
  343.  
  344. Using diagonal initial Hessian
  345. Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
  346.  
  347. --------
  348. Step 0
  349. --------
  350.  
  351.  
  352. Geometry "geometry" -> "geometry"
  353. ---------------------------------
  354.  
  355. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  356.  
  357. No. Tag Charge X Y Z
  358. ---- ---------------- ---------- -------------- -------------- --------------
  359. 1 O 8.0000 0.00000000 0.00000000 0.11920704
  360. 2 H 1.0000 0.75933475 0.00000000 -0.47682817
  361. 3 H 1.0000 -0.75933475 0.00000000 -0.47682817
  362.  
  363. Atomic Mass
  364. -----------
  365.  
  366. O 15.994910
  367. H 1.007825
  368.  
  369.  
  370. Effective nuclear repulsion energy (a.u.) 9.1194413826
  371.  
  372. Nuclear Dipole moment (a.u.)
  373. ----------------------------
  374. X Y Z
  375. ---------------- ---------------- ----------------
  376. 0.0000000000 0.0000000000 0.0000000000
  377.  
  378.  
  379. NWChem DFT Module
  380. -----------------
  381.  
  382.  
  383. TDDFT h2o BP86/aug-cc-pVTZ
  384.  
  385.  
  386. Caching 1-el integrals
  387. itol2e modified to match energy
  388. convergence criterion.
  389. tol_rho modified to match energy
  390. convergence criterion.
  391.  
  392. General Information
  393. -------------------
  394. SCF calculation type: DFT
  395. Wavefunction type: closed shell.
  396. No. of atoms : 3
  397. No. of electrons : 10
  398. Alpha electrons : 5
  399. Beta electrons : 5
  400. Charge : 0
  401. Spin multiplicity: 1
  402. Use of symmetry is: off; symmetry adaption is: off
  403. Maximum number of iterations: 30
  404. This is a Direct SCF calculation.
  405. AO basis - number of functions: 92
  406. number of shells: 32
  407. Convergence on energy requested: 1.00D-08
  408. Convergence on density requested: 1.00D-05
  409. Convergence on gradient requested: 5.00D-04
  410.  
  411. XC Information
  412. --------------
  413. Becke 1988 Exchange Functional 1.000
  414. Perdew 1981 Correlation Functional 1.000 local
  415. Perdew 1986 Correlation Functional 1.000 non-local
  416.  
  417. Grid Information
  418. ----------------
  419. Grid used for XC integration: medium
  420. Radial quadrature: Mura-Knowles
  421. Angular quadrature: Lebedev.
  422. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  423. --- ---------- --------- --------- ---------
  424. O 0.60 49 10.0 434
  425. H 0.35 45 12.0 434
  426. Grid pruning is: on
  427. Number of quadrature shells: 139
  428. Spatial weights used: Erf1
  429.  
  430. Convergence Information
  431. -----------------------
  432. Convergence aids based upon iterative change in
  433. total energy or number of iterations.
  434. Levelshifting, if invoked, occurs when the
  435. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  436. DIIS, if invoked, will attempt to extrapolate
  437. using up to (NFOCK): 10 stored Fock matrices.
  438.  
  439. Damping( 0%) Levelshifting(0.0) DIIS
  440. --------------- ------------------- ---------------
  441. dE on: start N/A start
  442. dE off: 2 iters N/A 30 iters
  443.  
  444.  
  445. Screening Tolerance Information
  446. -------------------------------
  447. Density screening/tol_rho: 1.00D-11
  448. AO Gaussian exp screening on grid/accAOfunc: 18
  449. CD Gaussian exp screening on grid/accCDfunc: 20
  450. XC Gaussian exp screening on grid/accXCfunc: 20
  451. Schwarz screening/accCoul: 1.00D-09
  452.  
  453.  
  454. Superposition of Atomic Density Guess
  455. -------------------------------------
  456.  
  457. Sum of atomic energies: -75.78090571
  458.  
  459. Non-variational initial energy
  460. ------------------------------
  461.  
  462. Total energy = -75.930721
  463. 1-e energy = -121.602639
  464. 2-e energy = 36.552476
  465. HOMO = -0.479146
  466. LUMO = 0.009494
  467.  
  468. Time after variat. SCF: 0.2
  469. Time prior to 1st pass: 0.2
  470.  
  471. Grid_pts file = ./h2o_raman_3.gridpts.0
  472. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  473. Max. records in memory = 7 Max. recs in file = 212783
  474.  
  475.  
  476. Memory utilization after 1st SCF pass:
  477. Heap Space remaining (MW): 13.02 13017841
  478. Stack Space remaining (MW): 13.11 13106626
  479.  
  480. convergence iter energy DeltaE RMS-Dens Diis-err time
  481. ---------------- ----- ----------------- --------- --------- --------- ------
  482. d= 0,ls=0.0,diis 1 -76.4209090740 -8.55D+01 6.82D-03 4.71D-01 0.7
  483. d= 0,ls=0.0,diis 2 -76.3451382272 7.58D-02 3.89D-03 1.31D+00 1.1
  484. d= 0,ls=0.0,diis 3 -76.4635036521 -1.18D-01 5.51D-04 3.25D-02 1.6
  485. d= 0,ls=0.0,diis 4 -76.4659518961 -2.45D-03 8.95D-05 8.01D-04 2.1
  486. d= 0,ls=0.0,diis 5 -76.4660252039 -7.33D-05 1.26D-05 7.96D-06 2.5
  487. d= 0,ls=0.0,diis 6 -76.4660260211 -8.17D-07 1.91D-06 1.05D-07 3.0
  488. d= 0,ls=0.0,diis 7 -76.4660260302 -9.06D-09 1.63D-07 1.26D-09 3.5
  489.  
  490.  
  491. Total DFT energy = -76.466026030182
  492. One electron energy = -122.862011113072
  493. Coulomb energy = 46.594300322052
  494. Exchange-Corr. energy = -9.317756621713
  495. Nuclear repulsion energy = 9.119441382552
  496.  
  497. Numeric. integr. density = 10.000001897397
  498.  
  499. Total iterative time = 3.3s
  500.  
  501.  
  502.  
  503. DFT Final Molecular Orbital Analysis
  504. ------------------------------------
  505.  
  506. Vector 1 Occ=2.000000D+00 E=-1.878098D+01
  507. MO Center= 5.2D-17, -9.0D-18, 1.2D-01, r^2= 1.5D-02
  508. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  509. ----- ------------ --------------- ----- ------------ ---------------
  510. 1 0.974179 1 O s
  511.  
  512. Vector 2 Occ=2.000000D+00 E=-9.339677D-01
  513. MO Center= -4.4D-16, -2.1D-16, -8.7D-02, r^2= 5.0D-01
  514. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  515. ----- ------------ --------------- ----- ------------ ---------------
  516. 2 0.481521 1 O s 4 0.277365 1 O s
  517.  
  518. Vector 3 Occ=2.000000D+00 E=-4.850126D-01
  519. MO Center= -1.7D-15, 3.2D-16, -9.6D-02, r^2= 7.8D-01
  520. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  521. ----- ------------ --------------- ----- ------------ ---------------
  522. 9 0.324514 1 O px 6 0.301665 1 O px
  523. 48 0.228415 2 H s 71 -0.228415 3 H s
  524.  
  525. Vector 4 Occ=2.000000D+00 E=-3.479940D-01
  526. MO Center= -6.2D-16, 6.5D-16, 1.8D-01, r^2= 7.5D-01
  527. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  528. ----- ------------ --------------- ----- ------------ ---------------
  529. 11 0.359025 1 O pz 4 0.347780 1 O s
  530. 8 0.320073 1 O pz 14 0.204348 1 O pz
  531. 2 0.201613 1 O s 48 -0.176063 2 H s
  532. 71 -0.176063 3 H s
  533.  
  534. Vector 5 Occ=2.000000D+00 E=-2.701049D-01
  535. MO Center= -1.4D-15, -7.7D-16, 7.2D-02, r^2= 7.2D-01
  536. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  537. ----- ------------ --------------- ----- ------------ ---------------
  538. 10 0.428090 1 O py 7 0.364992 1 O py
  539. 13 0.323481 1 O py
  540.  
  541. Vector 6 Occ=0.000000D+00 E=-3.172511D-02
  542. MO Center= -1.1D-13, 3.5D-15, -7.8D-01, r^2= 7.3D+00
  543. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  544. ----- ------------ --------------- ----- ------------ ---------------
  545. 5 0.491130 1 O s 50 -0.467853 2 H s
  546. 73 -0.467853 3 H s 4 0.368247 1 O s
  547. 49 -0.354417 2 H s 72 -0.354417 3 H s
  548. 14 -0.191310 1 O pz
  549.  
  550. Vector 7 Occ=0.000000D+00 E= 1.551584D-02
  551. MO Center= -8.2D-13, -7.3D-16, -7.6D-01, r^2= 1.5D+01
  552. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  553. ----- ------------ --------------- ----- ------------ ---------------
  554. 50 -2.668860 2 H s 73 2.668860 3 H s
  555. 49 -0.814387 2 H s 72 0.814387 3 H s
  556. 15 0.648798 1 O px 12 0.342808 1 O px
  557. 48 -0.159539 2 H s 71 0.159539 3 H s
  558.  
  559. Vector 8 Occ=0.000000D+00 E= 6.650076D-02
  560. MO Center= -4.9D-14, 9.0D-15, -5.4D-02, r^2= 1.4D+01
  561. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  562. ----- ------------ --------------- ----- ------------ ---------------
  563. 5 5.427493 1 O s 49 -2.151186 2 H s
  564. 72 -2.151186 3 H s 4 1.380804 1 O s
  565. 17 -1.153831 1 O pz 50 -1.018078 2 H s
  566. 73 -1.018078 3 H s 57 0.679097 2 H px
  567. 80 -0.679097 3 H px 59 -0.544367 2 H pz
  568.  
  569. Vector 9 Occ=0.000000D+00 E= 9.413777D-02
  570. MO Center= -2.2D-14, -1.5D-14, 3.5D-01, r^2= 7.1D+00
  571. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  572. ----- ------------ --------------- ----- ------------ ---------------
  573. 16 1.498968 1 O py 58 -0.313566 2 H py
  574. 81 -0.313566 3 H py
  575.  
  576. Vector 10 Occ=0.000000D+00 E= 9.929848D-02
  577. MO Center= -1.1D-12, 3.4D-15, 1.6D-01, r^2= 8.2D+00
  578. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  579. ----- ------------ --------------- ----- ------------ ---------------
  580. 17 1.444643 1 O pz 49 0.507820 2 H s
  581. 72 0.507820 3 H s 5 0.413530 1 O s
  582. 50 -0.378806 2 H s 73 -0.378806 3 H s
  583. 59 -0.330995 2 H pz 82 -0.330995 3 H pz
  584. 4 0.309093 1 O s 57 0.300297 2 H px
  585.  
  586. Vector 11 Occ=0.000000D+00 E= 1.022249D-01
  587. MO Center= 1.3D-12, 7.5D-16, -8.3D-01, r^2= 1.1D+01
  588. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  589. ----- ------------ --------------- ----- ------------ ---------------
  590. 50 2.940551 2 H s 73 -2.940551 3 H s
  591. 49 2.206952 2 H s 72 -2.206952 3 H s
  592. 15 -1.598309 1 O px 57 -0.939763 2 H px
  593. 80 -0.939763 3 H px 59 0.927589 2 H pz
  594. 82 -0.927589 3 H pz 12 -0.565436 1 O px
  595.  
  596. Vector 12 Occ=0.000000D+00 E= 1.479623D-01
  597. MO Center= 1.0D-13, -5.6D-15, 6.4D-01, r^2= 8.7D+00
  598. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  599. ----- ------------ --------------- ----- ------------ ---------------
  600. 15 3.196864 1 O px 49 -2.806830 2 H s
  601. 72 2.806830 3 H s 50 -2.144385 2 H s
  602. 73 2.144385 3 H s 12 1.398485 1 O px
  603. 48 -0.949065 2 H s 71 0.949065 3 H s
  604. 31 0.583775 1 O d 1
  605.  
  606. Vector 13 Occ=0.000000D+00 E= 1.686729D-01
  607. MO Center= 2.7D-13, 1.2D-15, -1.9D-01, r^2= 6.2D+00
  608. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  609. ----- ------------ --------------- ----- ------------ ---------------
  610. 5 3.369602 1 O s 49 -1.626884 2 H s
  611. 72 -1.626884 3 H s 59 -0.986314 2 H pz
  612. 82 -0.986314 3 H pz 57 -0.634402 2 H px
  613. 80 0.634402 3 H px 17 0.466294 1 O pz
  614. 4 0.437172 1 O s 30 -0.427721 1 O d 0
  615.  
  616. Vector 14 Occ=0.000000D+00 E= 1.915047D-01
  617. MO Center= -1.8D-13, 6.2D-15, -5.0D-01, r^2= 5.9D+00
  618. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  619. ----- ------------ --------------- ----- ------------ ---------------
  620. 58 -1.596935 2 H py 81 1.596935 3 H py
  621. 28 0.473639 1 O d -2 55 -0.235063 2 H py
  622. 78 0.235063 3 H py 65 0.186952 2 H d -2
  623. 88 0.186952 3 H d -2 66 -0.168551 2 H d -1
  624. 89 0.168551 3 H d -1
  625.  
  626. Vector 15 Occ=0.000000D+00 E= 2.138475D-01
  627. MO Center= 2.0D-13, 1.4D-14, -2.7D-01, r^2= 6.3D+00
  628. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  629. ----- ------------ --------------- ----- ------------ ---------------
  630. 16 1.986271 1 O py 58 -1.727290 2 H py
  631. 81 -1.727290 3 H py 13 1.509211 1 O py
  632. 29 -0.399223 1 O d -1 55 -0.278141 2 H py
  633. 78 -0.278141 3 H py 65 0.247567 2 H d -2
  634. 88 -0.247567 3 H d -2
  635.  
  636. Vector 16 Occ=0.000000D+00 E= 2.159429D-01
  637. MO Center= -1.3D-13, -1.3D-14, 2.3D-01, r^2= 6.8D+00
  638. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  639. ----- ------------ --------------- ----- ------------ ---------------
  640. 5 7.572023 1 O s 49 -3.849439 2 H s
  641. 72 -3.849439 3 H s 17 -2.512369 1 O pz
  642. 14 -2.019315 1 O pz 4 1.482862 1 O s
  643. 48 -1.100027 2 H s 71 -1.100027 3 H s
  644. 59 0.640328 2 H pz 82 0.640328 3 H pz
  645.  
  646. Vector 17 Occ=0.000000D+00 E= 3.085503D-01
  647. MO Center= 3.3D-13, 2.1D-15, -3.0D-01, r^2= 8.0D+00
  648. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  649. ----- ------------ --------------- ----- ------------ ---------------
  650. 57 4.126605 2 H px 80 4.126605 3 H px
  651. 15 -3.422138 1 O px 49 -3.385586 2 H s
  652. 72 3.385586 3 H s 59 1.768723 2 H pz
  653. 82 -1.768723 3 H pz 12 -1.195531 1 O px
  654. 50 0.836356 2 H s 73 -0.836356 3 H s
  655.  
  656. Vector 18 Occ=0.000000D+00 E= 3.141720D-01
  657. MO Center= 8.8D-12, 4.1D-15, -8.2D-01, r^2= 8.0D+00
  658. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  659. ----- ------------ --------------- ----- ------------ ---------------
  660. 5 8.824764 1 O s 49 -4.955270 2 H s
  661. 72 -4.955270 3 H s 4 4.157583 1 O s
  662. 57 2.084037 2 H px 80 -2.084037 3 H px
  663. 59 -1.803963 2 H pz 82 -1.803963 3 H pz
  664. 50 -0.754804 2 H s 73 -0.754804 3 H s
  665.  
  666. Vector 19 Occ=0.000000D+00 E= 3.264315D-01
  667. MO Center= -9.0D-12, 1.2D-15, -9.1D-01, r^2= 7.3D+00
  668. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  669. ----- ------------ --------------- ----- ------------ ---------------
  670. 49 -7.979624 2 H s 72 7.979624 3 H s
  671. 57 3.017552 2 H px 80 3.017552 3 H px
  672. 59 -2.190322 2 H pz 82 2.190322 3 H pz
  673. 50 -2.038065 2 H s 73 2.038065 3 H s
  674. 15 1.992017 1 O px 12 1.675596 1 O px
  675.  
  676. Vector 20 Occ=0.000000D+00 E= 4.550069D-01
  677. MO Center= -5.2D-13, -6.7D-15, 2.2D-01, r^2= 6.2D+00
  678. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  679. ----- ------------ --------------- ----- ------------ ---------------
  680. 49 -9.787796 2 H s 72 9.787796 3 H s
  681. 12 3.657142 1 O px 15 3.016794 1 O px
  682. 57 2.481840 2 H px 80 2.481840 3 H px
  683. 31 1.976174 1 O d 1 48 -1.961321 2 H s
  684. 71 1.961321 3 H s 50 -1.505701 2 H s
  685.  
  686. Vector 21 Occ=0.000000D+00 E= 4.962258D-01
  687. MO Center= 1.0D-12, 8.1D-15, -6.4D-01, r^2= 4.1D+00
  688. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  689. ----- ------------ --------------- ----- ------------ ---------------
  690. 5 6.837978 1 O s 49 -4.358382 2 H s
  691. 72 -4.358382 3 H s 4 1.570922 1 O s
  692. 32 1.212725 1 O d 2 59 -1.104488 2 H pz
  693. 82 -1.104488 3 H pz 17 -0.916071 1 O pz
  694. 30 -0.902319 1 O d 0 14 0.872052 1 O pz
  695.  
  696. Vector 22 Occ=0.000000D+00 E= 5.448292D-01
  697. MO Center= -2.1D-13, -1.7D-15, 2.9D-01, r^2= 4.2D+00
  698. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  699. ----- ------------ --------------- ----- ------------ ---------------
  700. 5 3.125841 1 O s 49 -1.979611 2 H s
  701. 72 -1.979611 3 H s 14 -1.963458 1 O pz
  702. 17 -1.892948 1 O pz 30 1.613647 1 O d 0
  703. 59 1.018439 2 H pz 82 1.018439 3 H pz
  704. 4 0.967076 1 O s 57 0.603692 2 H px
  705.  
  706.  
  707. center of mass
  708. --------------
  709. x = 0.00000000 y = 0.00000000 z = 0.09921406
  710.  
  711. moments of inertia (a.u.)
  712. ------------------
  713. 2.270969023714 0.000000000000 0.000000000000
  714. 0.000000000000 6.421267634361 0.000000000000
  715. 0.000000000000 0.000000000000 4.150298610647
  716.  
  717. Multipole analysis of the density
  718. ---------------------------------
  719.  
  720. L x y z total alpha beta nuclear
  721. - - - - ----- ----- ---- -------
  722. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  723.  
  724. 1 1 0 0 0.000000 0.000000 0.000000 0.000000
  725. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  726. 1 0 0 1 -0.712862 -0.356431 -0.356431 0.000000
  727.  
  728. 2 2 0 0 -3.386307 -3.752191 -3.752191 4.118075
  729. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  730. 2 1 0 1 0.000000 0.000000 0.000000 0.000000
  731. 2 0 2 0 -5.836450 -2.918225 -2.918225 0.000000
  732. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  733. 2 0 0 2 -4.836457 -3.433148 -3.433148 2.029839
  734.  
  735.  
  736.  
  737. NWChem DFT Gradient Module
  738. --------------------------
  739.  
  740.  
  741. TDDFT h2o BP86/aug-cc-pVTZ
  742.  
  743.  
  744.  
  745. charge = 0.00
  746. wavefunction = closed shell
  747.  
  748.  
  749.  
  750. DFT ENERGY GRADIENTS
  751.  
  752. atom coordinates gradient
  753. x y z x y z
  754. 1 O 0.000000 0.000000 0.225269 0.000000 0.000000 -0.005672
  755. 2 H 1.434935 0.000000 -0.901075 -0.005254 0.000000 0.002836
  756. 3 H -1.434935 0.000000 -0.901075 0.005254 0.000000 0.002836
  757.  
  758. ----------------------------------------
  759. | Time | 1-e(secs) | 2-e(secs) |
  760. ----------------------------------------
  761. | CPU | 0.00 | 1.78 |
  762. ----------------------------------------
  763. | WALL | 0.00 | 1.81 |
  764. ----------------------------------------
  765.  
  766. @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
  767. @ ---- ---------------- -------- -------- -------- -------- -------- --------
  768. @ 0 -76.46602603 0.0D+00 0.00588 0.00484 0.00000 0.00000 6.5
  769.  
  770.  
  771.  
  772.  
  773. Z-matrix (autoz)
  774. --------
  775.  
  776. Units are Angstrom for bonds and degrees for angles
  777.  
  778. Type Name I J K L M Value Gradient
  779. ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
  780. 1 Stretch 1 2 0.96532 -0.00588
  781. 2 Stretch 1 3 0.96532 -0.00588
  782. 3 Bend 2 1 3 103.74015 -0.00098
  783.  
  784.  
  785. NWChem DFT Module
  786. -----------------
  787.  
  788.  
  789. TDDFT h2o BP86/aug-cc-pVTZ
  790.  
  791.  
  792. Caching 1-el integrals
  793.  
  794. General Information
  795. -------------------
  796. SCF calculation type: DFT
  797. Wavefunction type: closed shell.
  798. No. of atoms : 3
  799. No. of electrons : 10
  800. Alpha electrons : 5
  801. Beta electrons : 5
  802. Charge : 0
  803. Spin multiplicity: 1
  804. Use of symmetry is: off; symmetry adaption is: off
  805. Maximum number of iterations: 30
  806. This is a Direct SCF calculation.
  807. AO basis - number of functions: 92
  808. number of shells: 32
  809. Convergence on energy requested: 1.00D-08
  810. Convergence on density requested: 1.00D-05
  811. Convergence on gradient requested: 5.00D-04
  812.  
  813. XC Information
  814. --------------
  815. Becke 1988 Exchange Functional 1.000
  816. Perdew 1981 Correlation Functional 1.000 local
  817. Perdew 1986 Correlation Functional 1.000 non-local
  818.  
  819. Grid Information
  820. ----------------
  821. Grid used for XC integration: medium
  822. Radial quadrature: Mura-Knowles
  823. Angular quadrature: Lebedev.
  824. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  825. --- ---------- --------- --------- ---------
  826. O 0.60 49 10.0 434
  827. H 0.35 45 12.0 434
  828. Grid pruning is: on
  829. Number of quadrature shells: 139
  830. Spatial weights used: Erf1
  831.  
  832. Convergence Information
  833. -----------------------
  834. Convergence aids based upon iterative change in
  835. total energy or number of iterations.
  836. Levelshifting, if invoked, occurs when the
  837. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  838. DIIS, if invoked, will attempt to extrapolate
  839. using up to (NFOCK): 10 stored Fock matrices.
  840.  
  841. Damping( 0%) Levelshifting(0.0) DIIS
  842. --------------- ------------------- ---------------
  843. dE on: start N/A start
  844. dE off: 2 iters N/A 30 iters
  845.  
  846.  
  847. Screening Tolerance Information
  848. -------------------------------
  849. Density screening/tol_rho: 1.00D-11
  850. AO Gaussian exp screening on grid/accAOfunc: 18
  851. CD Gaussian exp screening on grid/accCDfunc: 20
  852. XC Gaussian exp screening on grid/accXCfunc: 20
  853. Schwarz screening/accCoul: 1.00D-09
  854.  
  855.  
  856. Loading old vectors from job with title :
  857.  
  858. TDDFT h2o BP86/aug-cc-pVTZ
  859.  
  860. Time after variat. SCF: 5.6
  861. Time prior to 1st pass: 5.6
  862.  
  863. Grid_pts file = ./h2o_raman_3.gridpts.0
  864. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  865. Max. records in memory = 7 Max. recs in file = 212783
  866.  
  867.  
  868. Memory utilization after 1st SCF pass:
  869. Heap Space remaining (MW): 13.02 13017841
  870. Stack Space remaining (MW): 13.11 13106626
  871.  
  872. convergence iter energy DeltaE RMS-Dens Diis-err time
  873. ---------------- ----- ----------------- --------- --------- --------- ------
  874. d= 0,ls=0.0,diis 1 -76.4660413552 -8.55D+01 2.13D-04 5.52D-04 6.1
  875. d= 0,ls=0.0,diis 2 -76.4660632032 -2.18D-05 8.76D-05 2.38D-04 6.6
  876. d= 0,ls=0.0,diis 3 -76.4660648665 -1.66D-06 4.59D-05 2.22D-04 7.0
  877. d= 0,ls=0.0,diis 4 -76.4660831612 -1.83D-05 3.16D-06 7.76D-07 7.5
  878. d= 0,ls=0.0,diis 5 -76.4660832315 -7.03D-08 3.49D-07 1.06D-08 8.0
  879. d= 0,ls=0.0,diis 6 -76.4660832325 -1.03D-09 1.39D-08 9.62D-12 8.4
  880.  
  881.  
  882. Total DFT energy = -76.466083232480
  883. One electron energy = -122.715620443559
  884. Coulomb energy = 46.522773571239
  885. Exchange-Corr. energy = -9.309455696995
  886. Nuclear repulsion energy = 9.036219336835
  887.  
  888. Numeric. integr. density = 10.000002457016
  889.  
  890. Total iterative time = 2.8s
  891.  
  892.  
  893.  
  894. DFT Final Molecular Orbital Analysis
  895. ------------------------------------
  896.  
  897. Vector 1 Occ=2.000000D+00 E=-1.878214D+01
  898. MO Center= -4.3D-10, -5.7D-19, 1.2D-01, r^2= 1.5D-02
  899. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  900. ----- ------------ --------------- ----- ------------ ---------------
  901. 1 0.973964 1 O s
  902.  
  903. Vector 2 Occ=2.000000D+00 E=-9.299921D-01
  904. MO Center= -8.2D-10, -1.8D-16, -8.3D-02, r^2= 5.0D-01
  905. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  906. ----- ------------ --------------- ----- ------------ ---------------
  907. 2 0.482989 1 O s 4 0.282226 1 O s
  908.  
  909. Vector 3 Occ=2.000000D+00 E=-4.831361D-01
  910. MO Center= 3.4D-10, -6.6D-17, -9.6D-02, r^2= 7.8D-01
  911. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  912. ----- ------------ --------------- ----- ------------ ---------------
  913. 9 0.325417 1 O px 6 0.300717 1 O px
  914. 48 0.225249 2 H s 71 -0.225249 3 H s
  915.  
  916. Vector 4 Occ=2.000000D+00 E=-3.463817D-01
  917. MO Center= -3.1D-10, -1.3D-15, 1.8D-01, r^2= 7.6D-01
  918. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  919. ----- ------------ --------------- ----- ------------ ---------------
  920. 11 0.359603 1 O pz 4 0.344100 1 O s
  921. 8 0.320055 1 O pz 14 0.206803 1 O pz
  922. 2 0.199619 1 O s 48 -0.175150 2 H s
  923. 71 -0.175150 3 H s
  924.  
  925. Vector 5 Occ=2.000000D+00 E=-2.693241D-01
  926. MO Center= -4.4D-10, 1.3D-15, 7.3D-02, r^2= 7.2D-01
  927. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  928. ----- ------------ --------------- ----- ------------ ---------------
  929. 10 0.428288 1 O py 7 0.365089 1 O py
  930. 13 0.324788 1 O py
  931.  
  932. Vector 6 Occ=0.000000D+00 E=-3.268046D-02
  933. MO Center= 4.4D-09, 9.7D-18, -7.7D-01, r^2= 7.2D+00
  934. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  935. ----- ------------ --------------- ----- ------------ ---------------
  936. 5 0.474685 1 O s 50 -0.460282 2 H s
  937. 73 -0.460282 3 H s 4 0.364473 1 O s
  938. 49 -0.352734 2 H s 72 -0.352734 3 H s
  939. 14 -0.191694 1 O pz 2 0.151681 1 O s
  940.  
  941. Vector 7 Occ=0.000000D+00 E= 1.495627D-02
  942. MO Center= -1.1D-08, 8.4D-17, -7.7D-01, r^2= 1.5D+01
  943. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  944. ----- ------------ --------------- ----- ------------ ---------------
  945. 50 -2.612714 2 H s 73 2.612714 3 H s
  946. 49 -0.795706 2 H s 72 0.795706 3 H s
  947. 15 0.641016 1 O px 12 0.339606 1 O px
  948. 48 -0.157658 2 H s 71 0.157658 3 H s
  949.  
  950. Vector 8 Occ=0.000000D+00 E= 6.574365D-02
  951. MO Center= 4.3D-08, 2.7D-15, -7.2D-02, r^2= 1.4D+01
  952. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  953. ----- ------------ --------------- ----- ------------ ---------------
  954. 5 5.370084 1 O s 49 -2.110736 2 H s
  955. 72 -2.110736 3 H s 4 1.359686 1 O s
  956. 17 -1.122882 1 O pz 50 -1.023913 2 H s
  957. 73 -1.023913 3 H s 57 0.688523 2 H px
  958. 80 -0.688523 3 H px 59 -0.541246 2 H pz
  959.  
  960. Vector 9 Occ=0.000000D+00 E= 9.422570D-02
  961. MO Center= 1.5D-10, 5.3D-15, 3.5D-01, r^2= 7.1D+00
  962. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  963. ----- ------------ --------------- ----- ------------ ---------------
  964. 16 1.491756 1 O py 58 -0.307444 2 H py
  965. 81 -0.307444 3 H py
  966.  
  967. Vector 10 Occ=0.000000D+00 E= 9.868142D-02
  968. MO Center= -5.4D-08, 1.6D-15, 1.6D-01, r^2= 8.1D+00
  969. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  970. ----- ------------ --------------- ----- ------------ ---------------
  971. 17 1.467256 1 O pz 49 0.594716 2 H s
  972. 72 0.594716 3 H s 50 -0.354000 2 H s
  973. 73 -0.354001 3 H s 59 -0.301349 2 H pz
  974. 82 -0.301349 3 H pz 57 0.275734 2 H px
  975. 80 -0.275734 3 H px 4 0.251058 1 O s
  976.  
  977. Vector 11 Occ=0.000000D+00 E= 1.002086D-01
  978. MO Center= 1.7D-08, 6.5D-16, -8.2D-01, r^2= 1.1D+01
  979. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  980. ----- ------------ --------------- ----- ------------ ---------------
  981. 50 2.887614 2 H s 73 -2.887614 3 H s
  982. 49 2.085431 2 H s 72 -2.085431 3 H s
  983. 15 -1.546317 1 O px 57 -0.917097 2 H px
  984. 80 -0.917097 3 H px 59 0.903015 2 H pz
  985. 82 -0.903015 3 H pz 12 -0.538021 1 O px
  986.  
  987. Vector 12 Occ=0.000000D+00 E= 1.477023D-01
  988. MO Center= 1.8D-08, 5.6D-15, 6.4D-01, r^2= 8.8D+00
  989. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  990. ----- ------------ --------------- ----- ------------ ---------------
  991. 15 3.211004 1 O px 49 -2.844880 2 H s
  992. 72 2.844880 3 H s 50 -2.154571 2 H s
  993. 73 2.154571 3 H s 12 1.384824 1 O px
  994. 48 -0.935707 2 H s 71 0.935707 3 H s
  995. 31 0.577224 1 O d 1
  996.  
  997. Vector 13 Occ=0.000000D+00 E= 1.677130D-01
  998. MO Center= 2.0D-08, -5.8D-15, -1.8D-01, r^2= 6.3D+00
  999. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1000. ----- ------------ --------------- ----- ------------ ---------------
  1001. 5 3.468325 1 O s 49 -1.655476 2 H s
  1002. 72 -1.655476 3 H s 59 -0.988225 2 H pz
  1003. 82 -0.988225 3 H pz 57 -0.601718 2 H px
  1004. 80 0.601718 3 H px 17 0.454875 1 O pz
  1005. 4 0.444475 1 O s 30 -0.422396 1 O d 0
  1006.  
  1007. Vector 14 Occ=0.000000D+00 E= 1.908805D-01
  1008. MO Center= 2.7D-09, -6.2D-15, -5.0D-01, r^2= 5.9D+00
  1009. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1010. ----- ------------ --------------- ----- ------------ ---------------
  1011. 58 1.575597 2 H py 81 -1.575597 3 H py
  1012. 28 -0.470898 1 O d -2 55 0.228423 2 H py
  1013. 78 -0.228423 3 H py 65 -0.184356 2 H d -2
  1014. 88 -0.184356 3 H d -2 66 0.166365 2 H d -1
  1015. 89 -0.166365 3 H d -1
  1016.  
  1017. Vector 15 Occ=0.000000D+00 E= 2.138537D-01
  1018. MO Center= -3.3D-09, -8.4D-15, -2.7D-01, r^2= 6.4D+00
  1019. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1020. ----- ------------ --------------- ----- ------------ ---------------
  1021. 16 1.983094 1 O py 58 -1.719757 2 H py
  1022. 81 -1.719757 3 H py 13 1.479190 1 O py
  1023. 29 -0.393702 1 O d -1 55 -0.268968 2 H py
  1024. 78 -0.268968 3 H py 65 0.246688 2 H d -2
  1025. 88 -0.246688 3 H d -2
  1026.  
  1027. Vector 16 Occ=0.000000D+00 E= 2.156112D-01
  1028. MO Center= -2.6D-08, 3.5D-15, 2.4D-01, r^2= 6.8D+00
  1029. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1030. ----- ------------ --------------- ----- ------------ ---------------
  1031. 5 7.583261 1 O s 49 -3.855146 2 H s
  1032. 72 -3.855145 3 H s 17 -2.513751 1 O pz
  1033. 14 -1.994178 1 O pz 4 1.469429 1 O s
  1034. 48 -1.068221 2 H s 71 -1.068221 3 H s
  1035. 59 0.631100 2 H pz 82 0.631100 3 H pz
  1036.  
  1037. Vector 17 Occ=0.000000D+00 E= 3.077500D-01
  1038. MO Center= -3.4D-07, -1.4D-15, -3.1D-01, r^2= 8.0D+00
  1039. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1040. ----- ------------ --------------- ----- ------------ ---------------
  1041. 57 3.987592 2 H px 80 3.987596 3 H px
  1042. 15 -3.419631 1 O px 49 -3.060445 2 H s
  1043. 72 3.060453 3 H s 59 1.760175 2 H pz
  1044. 82 -1.760172 3 H pz 12 -1.198503 1 O px
  1045. 50 0.835143 2 H s 73 -0.835142 3 H s
  1046.  
  1047. Vector 18 Occ=0.000000D+00 E= 3.121411D-01
  1048. MO Center= 4.7D-07, 1.2D-16, -8.2D-01, r^2= 8.0D+00
  1049. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1050. ----- ------------ --------------- ----- ------------ ---------------
  1051. 5 8.670224 1 O s 49 -4.849684 2 H s
  1052. 72 -4.849679 3 H s 4 4.128242 1 O s
  1053. 57 2.087233 2 H px 80 -2.087227 3 H px
  1054. 59 -1.785235 2 H pz 82 -1.785238 3 H pz
  1055. 50 -0.750973 2 H s 73 -0.750974 3 H s
  1056.  
  1057. Vector 19 Occ=0.000000D+00 E= 3.240692D-01
  1058. MO Center= -1.5D-07, 1.1D-15, -9.0D-01, r^2= 7.4D+00
  1059. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1060. ----- ------------ --------------- ----- ------------ ---------------
  1061. 49 -7.737063 2 H s 72 7.737063 3 H s
  1062. 57 2.995707 2 H px 80 2.995708 3 H px
  1063. 59 -2.143749 2 H pz 82 2.143749 3 H pz
  1064. 50 -2.005771 2 H s 73 2.005771 3 H s
  1065. 15 1.943174 1 O px 12 1.649512 1 O px
  1066.  
  1067. Vector 20 Occ=0.000000D+00 E= 4.553791D-01
  1068. MO Center= 4.5D-08, 5.7D-15, 2.2D-01, r^2= 6.2D+00
  1069. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1070. ----- ------------ --------------- ----- ------------ ---------------
  1071. 49 -9.618983 2 H s 72 9.618984 3 H s
  1072. 12 3.613935 1 O px 15 3.037920 1 O px
  1073. 57 2.452981 2 H px 80 2.452981 3 H px
  1074. 31 1.953276 1 O d 1 48 -1.901979 2 H s
  1075. 71 1.901979 3 H s 50 -1.497827 2 H s
  1076.  
  1077. Vector 21 Occ=0.000000D+00 E= 4.944954D-01
  1078. MO Center= -2.2D-08, 4.3D-15, -6.4D-01, r^2= 4.1D+00
  1079. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1080. ----- ------------ --------------- ----- ------------ ---------------
  1081. 5 6.995235 1 O s 49 -4.460654 2 H s
  1082. 72 -4.460654 3 H s 4 1.574264 1 O s
  1083. 32 1.186814 1 O d 2 59 -1.128877 2 H pz
  1084. 82 -1.128877 3 H pz 17 -0.936584 1 O pz
  1085. 30 -0.897166 1 O d 0 14 0.865871 1 O pz
  1086.  
  1087. Vector 22 Occ=0.000000D+00 E= 5.451788D-01
  1088. MO Center= -1.5D-08, -2.7D-15, 2.9D-01, r^2= 4.2D+00
  1089. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1090. ----- ------------ --------------- ----- ------------ ---------------
  1091. 5 3.139132 1 O s 49 -1.992375 2 H s
  1092. 72 -1.992375 3 H s 14 -1.951359 1 O pz
  1093. 17 -1.890136 1 O pz 30 1.607840 1 O d 0
  1094. 59 1.008637 2 H pz 82 1.008637 3 H pz
  1095. 4 0.997262 1 O s 57 0.614244 2 H px
  1096.  
  1097.  
  1098. center of mass
  1099. --------------
  1100. x = 0.00000000 y = 0.00000000 z = 0.10059259
  1101.  
  1102. moments of inertia (a.u.)
  1103. ------------------
  1104. 2.281000573210 0.000000000000 0.000000003368
  1105. 0.000000000000 6.541960739106 0.000000000000
  1106. 0.000000003368 0.000000000000 4.260960165897
  1107.  
  1108. Multipole analysis of the density
  1109. ---------------------------------
  1110.  
  1111. L x y z total alpha beta nuclear
  1112. - - - - ----- ----- ---- -------
  1113. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  1114.  
  1115. 1 1 0 0 0.000000 0.000000 0.000000 0.000000
  1116. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  1117. 1 0 0 1 -0.710460 -0.361028 -0.361028 0.011596
  1118.  
  1119. 2 2 0 0 -3.355874 -3.791875 -3.791875 4.227877
  1120. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  1121. 2 1 0 1 0.000000 0.000000 0.000000 0.000000
  1122. 2 0 2 0 -5.852722 -2.926361 -2.926361 0.000000
  1123. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  1124. 2 0 0 2 -4.856445 -3.447632 -3.447632 2.038818
  1125.  
  1126. Line search:
  1127. step= 1.00 grad=-2.1D-04 hess= 1.6D-04 energy= -76.466083 mode=downhill
  1128. new step= 0.68 predicted energy= -76.466099
  1129.  
  1130. --------
  1131. Step 1
  1132. --------
  1133.  
  1134.  
  1135. Geometry "geometry" -> "geometry"
  1136. ---------------------------------
  1137.  
  1138. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  1139.  
  1140. No. Tag Charge X Y Z
  1141. ---- ---------------- ---------- -------------- -------------- --------------
  1142. 1 O 8.0000 0.00000000 0.00000000 0.11981187
  1143. 2 H 1.0000 0.76619468 0.00000000 -0.47713058
  1144. 3 H 1.0000 -0.76619468 0.00000000 -0.47713058
  1145.  
  1146. Atomic Mass
  1147. -----------
  1148.  
  1149. O 15.994910
  1150. H 1.007825
  1151.  
  1152.  
  1153. Effective nuclear repulsion energy (a.u.) 9.0624769640
  1154.  
  1155. Nuclear Dipole moment (a.u.)
  1156. ----------------------------
  1157. X Y Z
  1158. ---------------- ---------------- ----------------
  1159. -0.0000000039 0.0000000000 0.0080007293
  1160.  
  1161.  
  1162. NWChem DFT Module
  1163. -----------------
  1164.  
  1165.  
  1166. TDDFT h2o BP86/aug-cc-pVTZ
  1167.  
  1168.  
  1169. Caching 1-el integrals
  1170.  
  1171. General Information
  1172. -------------------
  1173. SCF calculation type: DFT
  1174. Wavefunction type: closed shell.
  1175. No. of atoms : 3
  1176. No. of electrons : 10
  1177. Alpha electrons : 5
  1178. Beta electrons : 5
  1179. Charge : 0
  1180. Spin multiplicity: 1
  1181. Use of symmetry is: off; symmetry adaption is: off
  1182. Maximum number of iterations: 30
  1183. This is a Direct SCF calculation.
  1184. AO basis - number of functions: 92
  1185. number of shells: 32
  1186. Convergence on energy requested: 1.00D-08
  1187. Convergence on density requested: 1.00D-05
  1188. Convergence on gradient requested: 5.00D-04
  1189.  
  1190. XC Information
  1191. --------------
  1192. Becke 1988 Exchange Functional 1.000
  1193. Perdew 1981 Correlation Functional 1.000 local
  1194. Perdew 1986 Correlation Functional 1.000 non-local
  1195.  
  1196. Grid Information
  1197. ----------------
  1198. Grid used for XC integration: medium
  1199. Radial quadrature: Mura-Knowles
  1200. Angular quadrature: Lebedev.
  1201. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  1202. --- ---------- --------- --------- ---------
  1203. O 0.60 49 10.0 434
  1204. H 0.35 45 12.0 434
  1205. Grid pruning is: on
  1206. Number of quadrature shells: 139
  1207. Spatial weights used: Erf1
  1208.  
  1209. Convergence Information
  1210. -----------------------
  1211. Convergence aids based upon iterative change in
  1212. total energy or number of iterations.
  1213. Levelshifting, if invoked, occurs when the
  1214. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  1215. DIIS, if invoked, will attempt to extrapolate
  1216. using up to (NFOCK): 10 stored Fock matrices.
  1217.  
  1218. Damping( 0%) Levelshifting(0.0) DIIS
  1219. --------------- ------------------- ---------------
  1220. dE on: start N/A start
  1221. dE off: 2 iters N/A 30 iters
  1222.  
  1223.  
  1224. Screening Tolerance Information
  1225. -------------------------------
  1226. Density screening/tol_rho: 1.00D-11
  1227. AO Gaussian exp screening on grid/accAOfunc: 18
  1228. CD Gaussian exp screening on grid/accCDfunc: 20
  1229. XC Gaussian exp screening on grid/accXCfunc: 20
  1230. Schwarz screening/accCoul: 1.00D-09
  1231.  
  1232.  
  1233. Loading old vectors from job with title :
  1234.  
  1235. TDDFT h2o BP86/aug-cc-pVTZ
  1236.  
  1237. Time after variat. SCF: 8.5
  1238. Time prior to 1st pass: 8.5
  1239.  
  1240. Grid_pts file = ./h2o_raman_3.gridpts.0
  1241. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  1242. Max. records in memory = 7 Max. recs in file = 212783
  1243.  
  1244.  
  1245. Memory utilization after 1st SCF pass:
  1246. Heap Space remaining (MW): 13.02 13017841
  1247. Stack Space remaining (MW): 13.11 13106626
  1248.  
  1249. convergence iter energy DeltaE RMS-Dens Diis-err time
  1250. ---------------- ----- ----------------- --------- --------- --------- ------
  1251. d= 0,ls=0.0,diis 1 -76.4660947349 -8.55D+01 6.70D-05 5.39D-05 9.0
  1252. d= 0,ls=0.0,diis 2 -76.4660966576 -1.92D-06 2.79D-05 2.54D-05 9.4
  1253. d= 0,ls=0.0,diis 3 -76.4660970347 -3.77D-07 1.43D-05 2.14D-05 9.9
  1254. d= 0,ls=0.0,diis 4 -76.4660988032 -1.77D-06 9.98D-07 7.87D-08 10.4
  1255. d= 0,ls=0.0,diis 5 -76.4660987885 1.47D-08 1.10D-07 1.04D-09 10.8
  1256. d= 0,ls=0.0,diis 6 -76.4660987886 -1.01D-10 3.68D-09 6.60D-13 11.3
  1257.  
  1258.  
  1259. Total DFT energy = -76.466098788599
  1260. One electron energy = -122.761898321921
  1261. Coulomb energy = 46.545402246536
  1262. Exchange-Corr. energy = -9.312079677181
  1263. Nuclear repulsion energy = 9.062476963968
  1264.  
  1265. Numeric. integr. density = 10.000002306184
  1266.  
  1267. Total iterative time = 2.8s
  1268.  
  1269.  
  1270.  
  1271. DFT Final Molecular Orbital Analysis
  1272. ------------------------------------
  1273.  
  1274. Vector 1 Occ=2.000000D+00 E=-1.878177D+01
  1275. MO Center= -2.9D-10, 7.9D-19, 1.2D-01, r^2= 1.5D-02
  1276. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1277. ----- ------------ --------------- ----- ------------ ---------------
  1278. 1 0.974031 1 O s
  1279.  
  1280. Vector 2 Occ=2.000000D+00 E=-9.312436D-01
  1281. MO Center= -5.6D-10, -4.1D-16, -8.4D-02, r^2= 5.0D-01
  1282. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1283. ----- ------------ --------------- ----- ------------ ---------------
  1284. 2 0.482527 1 O s 4 0.280698 1 O s
  1285.  
  1286. Vector 3 Occ=2.000000D+00 E=-4.837316D-01
  1287. MO Center= 2.3D-10, 6.9D-17, -9.6D-02, r^2= 7.8D-01
  1288. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1289. ----- ------------ --------------- ----- ------------ ---------------
  1290. 9 0.325136 1 O px 6 0.301017 1 O px
  1291. 48 0.226241 2 H s 71 -0.226241 3 H s
  1292.  
  1293. Vector 4 Occ=2.000000D+00 E=-3.468925D-01
  1294. MO Center= -2.1D-10, 8.7D-16, 1.8D-01, r^2= 7.5D-01
  1295. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1296. ----- ------------ --------------- ----- ------------ ---------------
  1297. 11 0.359422 1 O pz 4 0.345274 1 O s
  1298. 8 0.320061 1 O pz 14 0.206029 1 O pz
  1299. 2 0.200251 1 O s 48 -0.175442 2 H s
  1300. 71 -0.175442 3 H s
  1301.  
  1302. Vector 5 Occ=2.000000D+00 E=-2.695710D-01
  1303. MO Center= -3.0D-10, -1.2D-16, 7.3D-02, r^2= 7.2D-01
  1304. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1305. ----- ------------ --------------- ----- ------------ ---------------
  1306. 10 0.428227 1 O py 7 0.365057 1 O py
  1307. 13 0.324375 1 O py
  1308.  
  1309. Vector 6 Occ=0.000000D+00 E=-3.237130D-02
  1310. MO Center= 3.0D-09, -7.4D-15, -7.7D-01, r^2= 7.3D+00
  1311. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1312. ----- ------------ --------------- ----- ------------ ---------------
  1313. 5 0.479938 1 O s 50 -0.462720 2 H s
  1314. 73 -0.462720 3 H s 4 0.365679 1 O s
  1315. 49 -0.353263 2 H s 72 -0.353263 3 H s
  1316. 14 -0.191584 1 O pz 2 0.150968 1 O s
  1317.  
  1318. Vector 7 Occ=0.000000D+00 E= 1.513718D-02
  1319. MO Center= -7.8D-09, -1.3D-15, -7.7D-01, r^2= 1.5D+01
  1320. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1321. ----- ------------ --------------- ----- ------------ ---------------
  1322. 50 -2.630531 2 H s 73 2.630531 3 H s
  1323. 49 -0.801558 2 H s 72 0.801558 3 H s
  1324. 15 0.643514 1 O px 12 0.340624 1 O px
  1325. 48 -0.158241 2 H s 71 0.158241 3 H s
  1326.  
  1327. Vector 8 Occ=0.000000D+00 E= 6.598967D-02
  1328. MO Center= 2.9D-08, 6.6D-15, -6.6D-02, r^2= 1.4D+01
  1329. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1330. ----- ------------ --------------- ----- ------------ ---------------
  1331. 5 5.389022 1 O s 49 -2.123919 2 H s
  1332. 72 -2.123919 3 H s 4 1.366632 1 O s
  1333. 17 -1.132851 1 O pz 50 -1.022110 2 H s
  1334. 73 -1.022110 3 H s 57 0.685660 2 H px
  1335. 80 -0.685660 3 H px 59 -0.542355 2 H pz
  1336.  
  1337. Vector 9 Occ=0.000000D+00 E= 9.419808D-02
  1338. MO Center= 1.0D-10, -2.0D-15, 3.5D-01, r^2= 7.1D+00
  1339. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1340. ----- ------------ --------------- ----- ------------ ---------------
  1341. 16 1.494050 1 O py 58 -0.309390 2 H py
  1342. 81 -0.309390 3 H py
  1343.  
  1344. Vector 10 Occ=0.000000D+00 E= 9.887753D-02
  1345. MO Center= -3.0D-08, -6.4D-16, 1.6D-01, r^2= 8.2D+00
  1346. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1347. ----- ------------ --------------- ----- ------------ ---------------
  1348. 17 1.460070 1 O pz 49 0.567131 2 H s
  1349. 72 0.567131 3 H s 50 -0.361964 2 H s
  1350. 73 -0.361964 3 H s 59 -0.310776 2 H pz
  1351. 82 -0.310776 3 H pz 57 0.283672 2 H px
  1352. 80 -0.283672 3 H px 5 0.279489 1 O s
  1353.  
  1354. Vector 11 Occ=0.000000D+00 E= 1.008518D-01
  1355. MO Center= 5.3D-09, 1.0D-15, -8.2D-01, r^2= 1.1D+01
  1356. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1357. ----- ------------ --------------- ----- ------------ ---------------
  1358. 50 2.903893 2 H s 73 -2.903893 3 H s
  1359. 49 2.123154 2 H s 72 -2.123154 3 H s
  1360. 15 -1.562343 1 O px 57 -0.924290 2 H px
  1361. 80 -0.924290 3 H px 59 0.910770 2 H pz
  1362. 82 -0.910770 3 H pz 12 -0.546506 1 O px
  1363.  
  1364. Vector 12 Occ=0.000000D+00 E= 1.477820D-01
  1365. MO Center= 1.2D-08, -7.1D-15, 6.4D-01, r^2= 8.7D+00
  1366. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1367. ----- ------------ --------------- ----- ------------ ---------------
  1368. 15 3.206850 1 O px 49 -2.833647 2 H s
  1369. 72 2.833647 3 H s 50 -2.151833 2 H s
  1370. 73 2.151833 3 H s 12 1.389336 1 O px
  1371. 48 -0.940113 2 H s 71 0.940113 3 H s
  1372. 31 0.579342 1 O d 1
  1373.  
  1374. Vector 13 Occ=0.000000D+00 E= 1.680154D-01
  1375. MO Center= 1.4D-08, 4.5D-15, -1.8D-01, r^2= 6.2D+00
  1376. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1377. ----- ------------ --------------- ----- ------------ ---------------
  1378. 5 3.437251 1 O s 49 -1.646561 2 H s
  1379. 72 -1.646561 3 H s 59 -0.987649 2 H pz
  1380. 82 -0.987649 3 H pz 57 -0.612086 2 H px
  1381. 80 0.612086 3 H px 17 0.458449 1 O pz
  1382. 4 0.442183 1 O s 30 -0.424103 1 O d 0
  1383.  
  1384. Vector 14 Occ=0.000000D+00 E= 1.910792D-01
  1385. MO Center= 1.9D-09, 9.2D-15, -5.0D-01, r^2= 5.9D+00
  1386. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1387. ----- ------------ --------------- ----- ------------ ---------------
  1388. 58 1.582323 2 H py 81 -1.582323 3 H py
  1389. 28 -0.471786 1 O d -2 55 0.230512 2 H py
  1390. 78 -0.230512 3 H py 65 -0.185180 2 H d -2
  1391. 88 -0.185180 3 H d -2 66 0.167062 2 H d -1
  1392. 89 -0.167062 3 H d -1
  1393.  
  1394. Vector 15 Occ=0.000000D+00 E= 2.138497D-01
  1395. MO Center= -2.3D-09, 8.7D-14, -2.7D-01, r^2= 6.4D+00
  1396. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1397. ----- ------------ --------------- ----- ------------ ---------------
  1398. 16 1.984100 1 O py 58 -1.722151 2 H py
  1399. 81 -1.722151 3 H py 13 1.488733 1 O py
  1400. 29 -0.395478 1 O d -1 55 -0.271877 2 H py
  1401. 78 -0.271877 3 H py 65 0.246982 2 H d -2
  1402. 88 -0.246982 3 H d -2
  1403.  
  1404. Vector 16 Occ=0.000000D+00 E= 2.157152D-01
  1405. MO Center= -1.8D-08, -8.7D-14, 2.3D-01, r^2= 6.8D+00
  1406. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1407. ----- ------------ --------------- ----- ------------ ---------------
  1408. 5 7.579815 1 O s 49 -3.853388 2 H s
  1409. 72 -3.853387 3 H s 17 -2.513338 1 O pz
  1410. 14 -2.002142 1 O pz 4 1.473602 1 O s
  1411. 48 -1.078257 2 H s 71 -1.078257 3 H s
  1412. 59 0.634005 2 H pz 82 0.634005 3 H pz
  1413.  
  1414. Vector 17 Occ=0.000000D+00 E= 3.080028D-01
  1415. MO Center= -2.2D-07, -9.3D-16, -3.1D-01, r^2= 8.0D+00
  1416. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1417. ----- ------------ --------------- ----- ------------ ---------------
  1418. 57 4.032125 2 H px 80 4.032127 3 H px
  1419. 15 -3.420015 1 O px 49 -3.163629 2 H s
  1420. 72 3.163634 3 H s 59 1.762388 2 H pz
  1421. 82 -1.762386 3 H pz 12 -1.197607 1 O px
  1422. 50 0.834957 2 H s 73 -0.834956 3 H s
  1423.  
  1424. Vector 18 Occ=0.000000D+00 E= 3.127860D-01
  1425. MO Center= 3.1D-07, 1.7D-15, -8.2D-01, r^2= 8.0D+00
  1426. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1427. ----- ------------ --------------- ----- ------------ ---------------
  1428. 5 8.719574 1 O s 49 -4.883405 2 H s
  1429. 72 -4.883402 3 H s 4 4.137977 1 O s
  1430. 57 2.086399 2 H px 80 -2.086395 3 H px
  1431. 59 -1.791239 2 H pz 82 -1.791240 3 H pz
  1432. 50 -0.752206 2 H s 73 -0.752207 3 H s
  1433.  
  1434. Vector 19 Occ=0.000000D+00 E= 3.248155D-01
  1435. MO Center= -1.0D-07, 3.5D-17, -9.1D-01, r^2= 7.4D+00
  1436. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1437. ----- ------------ --------------- ----- ------------ ---------------
  1438. 49 -7.812152 2 H s 72 7.812152 3 H s
  1439. 57 3.001443 2 H px 80 3.001443 3 H px
  1440. 59 -2.158936 2 H pz 82 2.158936 3 H pz
  1441. 50 -2.016100 2 H s 73 2.016100 3 H s
  1442. 15 1.959468 1 O px 12 1.657962 1 O px
  1443.  
  1444. Vector 20 Occ=0.000000D+00 E= 4.552601D-01
  1445. MO Center= 3.1D-08, 1.6D-15, 2.2D-01, r^2= 6.2D+00
  1446. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1447. ----- ------------ --------------- ----- ------------ ---------------
  1448. 49 -9.671971 2 H s 72 9.671971 3 H s
  1449. 12 3.627642 1 O px 15 3.031274 1 O px
  1450. 57 2.462086 2 H px 80 2.462086 3 H px
  1451. 31 1.960554 1 O d 1 48 -1.920849 2 H s
  1452. 71 1.920849 3 H s 50 -1.500396 2 H s
  1453.  
  1454. Vector 21 Occ=0.000000D+00 E= 4.950389D-01
  1455. MO Center= -1.6D-08, 6.5D-15, -6.4D-01, r^2= 4.1D+00
  1456. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1457. ----- ------------ --------------- ----- ------------ ---------------
  1458. 5 6.945443 1 O s 49 -4.428278 2 H s
  1459. 72 -4.428278 3 H s 4 1.572622 1 O s
  1460. 32 1.195002 1 O d 2 59 -1.121261 2 H pz
  1461. 82 -1.121261 3 H pz 17 -0.930047 1 O pz
  1462. 30 -0.898956 1 O d 0 14 0.868374 1 O pz
  1463.  
  1464. Vector 22 Occ=0.000000D+00 E= 5.450654D-01
  1465. MO Center= -1.1D-08, 6.1D-15, 2.9D-01, r^2= 4.2D+00
  1466. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1467. ----- ------------ --------------- ----- ------------ ---------------
  1468. 5 3.135589 1 O s 49 -1.988777 2 H s
  1469. 72 -1.988777 3 H s 14 -1.955563 1 O pz
  1470. 17 -1.891164 1 O pz 30 1.609826 1 O d 0
  1471. 59 1.011742 2 H pz 82 1.011742 3 H pz
  1472. 4 0.988117 1 O s 57 0.611012 2 H px
  1473.  
  1474.  
  1475. center of mass
  1476. --------------
  1477. x = 0.00000000 y = 0.00000000 z = 0.10016515
  1478.  
  1479. moments of inertia (a.u.)
  1480. ------------------
  1481. 2.277887710189 0.000000000000 0.000000002297
  1482. 0.000000000000 6.503513748725 0.000000000000
  1483. 0.000000002297 0.000000000000 4.225626038537
  1484.  
  1485. Multipole analysis of the density
  1486. ---------------------------------
  1487.  
  1488. L x y z total alpha beta nuclear
  1489. - - - - ----- ----- ---- -------
  1490. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  1491.  
  1492. 1 1 0 0 0.000000 0.000000 0.000000 0.000000
  1493. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  1494. 1 0 0 1 -0.711234 -0.359617 -0.359617 0.008001
  1495.  
  1496. 2 2 0 0 -3.365608 -3.779213 -3.779213 4.192817
  1497. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  1498. 2 1 0 1 0.000000 0.000000 0.000000 0.000000
  1499. 2 0 2 0 -5.847566 -2.923783 -2.923783 0.000000
  1500. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  1501. 2 0 0 2 -4.850107 -3.443068 -3.443068 2.036029
  1502.  
  1503.  
  1504.  
  1505. NWChem DFT Gradient Module
  1506. --------------------------
  1507.  
  1508.  
  1509. TDDFT h2o BP86/aug-cc-pVTZ
  1510.  
  1511.  
  1512.  
  1513. charge = 0.00
  1514. wavefunction = closed shell
  1515.  
  1516.  
  1517.  
  1518. DFT ENERGY GRADIENTS
  1519.  
  1520. atom coordinates gradient
  1521. x y z x y z
  1522. 1 O 0.000000 0.000000 0.226412 0.000000 0.000000 0.000060
  1523. 2 H 1.447898 0.000000 -0.901646 0.000025 0.000000 -0.000030
  1524. 3 H -1.447898 0.000000 -0.901646 -0.000025 0.000000 -0.000030
  1525.  
  1526. ----------------------------------------
  1527. | Time | 1-e(secs) | 2-e(secs) |
  1528. ----------------------------------------
  1529. | CPU | 0.00 | 1.76 |
  1530. ----------------------------------------
  1531. | WALL | 0.01 | 1.77 |
  1532. ----------------------------------------
  1533.  
  1534. Step Energy Delta E Gmax Grms Xrms Xmax Walltime
  1535. ---- ---------------- -------- -------- -------- -------- -------- --------
  1536. @ 1 -76.46609879 -7.3D-05 0.00004 0.00003 0.00614 0.01299 15.6
  1537. ok ok
  1538.  
  1539.  
  1540.  
  1541. Z-matrix (autoz)
  1542. --------
  1543.  
  1544. Units are Angstrom for bonds and degrees for angles
  1545.  
  1546. Type Name I J K L M Value Gradient
  1547. ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
  1548. 1 Stretch 1 2 0.97128 0.00004
  1549. 2 Stretch 1 3 0.97128 0.00004
  1550. 3 Bend 2 1 3 104.15567 -0.00001
  1551.  
  1552.  
  1553. NWChem DFT Module
  1554. -----------------
  1555.  
  1556.  
  1557. TDDFT h2o BP86/aug-cc-pVTZ
  1558.  
  1559.  
  1560. Caching 1-el integrals
  1561.  
  1562. General Information
  1563. -------------------
  1564. SCF calculation type: DFT
  1565. Wavefunction type: closed shell.
  1566. No. of atoms : 3
  1567. No. of electrons : 10
  1568. Alpha electrons : 5
  1569. Beta electrons : 5
  1570. Charge : 0
  1571. Spin multiplicity: 1
  1572. Use of symmetry is: off; symmetry adaption is: off
  1573. Maximum number of iterations: 30
  1574. This is a Direct SCF calculation.
  1575. AO basis - number of functions: 92
  1576. number of shells: 32
  1577. Convergence on energy requested: 1.00D-08
  1578. Convergence on density requested: 1.00D-05
  1579. Convergence on gradient requested: 5.00D-04
  1580.  
  1581. XC Information
  1582. --------------
  1583. Becke 1988 Exchange Functional 1.000
  1584. Perdew 1981 Correlation Functional 1.000 local
  1585. Perdew 1986 Correlation Functional 1.000 non-local
  1586.  
  1587. Grid Information
  1588. ----------------
  1589. Grid used for XC integration: medium
  1590. Radial quadrature: Mura-Knowles
  1591. Angular quadrature: Lebedev.
  1592. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  1593. --- ---------- --------- --------- ---------
  1594. O 0.60 49 10.0 434
  1595. H 0.35 45 12.0 434
  1596. Grid pruning is: on
  1597. Number of quadrature shells: 139
  1598. Spatial weights used: Erf1
  1599.  
  1600. Convergence Information
  1601. -----------------------
  1602. Convergence aids based upon iterative change in
  1603. total energy or number of iterations.
  1604. Levelshifting, if invoked, occurs when the
  1605. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  1606. DIIS, if invoked, will attempt to extrapolate
  1607. using up to (NFOCK): 10 stored Fock matrices.
  1608.  
  1609. Damping( 0%) Levelshifting(0.0) DIIS
  1610. --------------- ------------------- ---------------
  1611. dE on: start N/A start
  1612. dE off: 2 iters N/A 30 iters
  1613.  
  1614.  
  1615. Screening Tolerance Information
  1616. -------------------------------
  1617. Density screening/tol_rho: 1.00D-11
  1618. AO Gaussian exp screening on grid/accAOfunc: 18
  1619. CD Gaussian exp screening on grid/accCDfunc: 20
  1620. XC Gaussian exp screening on grid/accXCfunc: 20
  1621. Schwarz screening/accCoul: 1.00D-09
  1622.  
  1623.  
  1624. Loading old vectors from job with title :
  1625.  
  1626. TDDFT h2o BP86/aug-cc-pVTZ
  1627.  
  1628. Time after variat. SCF: 13.4
  1629. Time prior to 1st pass: 13.4
  1630.  
  1631. Grid_pts file = ./h2o_raman_3.gridpts.0
  1632. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  1633. Max. records in memory = 7 Max. recs in file = 212783
  1634.  
  1635.  
  1636. Memory utilization after 1st SCF pass:
  1637. Heap Space remaining (MW): 13.02 13017841
  1638. Stack Space remaining (MW): 13.11 13106626
  1639.  
  1640. convergence iter energy DeltaE RMS-Dens Diis-err time
  1641. ---------------- ----- ----------------- --------- --------- --------- ------
  1642. d= 0,ls=0.0,diis 1 -76.4660987911 -8.55D+01 1.32D-06 1.75D-08 13.9
  1643. d= 0,ls=0.0,diis 2 -76.4660987926 -1.50D-09 3.17D-07 2.73D-09 14.4
  1644.  
  1645.  
  1646. Total DFT energy = -76.466098792591
  1647. One electron energy = -122.762684139566
  1648. Coulomb energy = 46.545861992706
  1649. Exchange-Corr. energy = -9.312132245009
  1650. Nuclear repulsion energy = 9.062855599279
  1651.  
  1652. Numeric. integr. density = 10.000002304602
  1653.  
  1654. Total iterative time = 1.0s
  1655.  
  1656.  
  1657.  
  1658. DFT Final Molecular Orbital Analysis
  1659. ------------------------------------
  1660.  
  1661. Vector 1 Occ=2.000000D+00 E=-1.878175D+01
  1662. MO Center= -1.0D-10, -3.4D-19, 1.2D-01, r^2= 1.5D-02
  1663. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1664. ----- ------------ --------------- ----- ------------ ---------------
  1665. 1 0.974032 1 O s
  1666.  
  1667. Vector 2 Occ=2.000000D+00 E=-9.312504D-01
  1668. MO Center= -2.2D-10, -1.5D-16, -8.4D-02, r^2= 5.0D-01
  1669. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1670. ----- ------------ --------------- ----- ------------ ---------------
  1671. 2 0.482522 1 O s 4 0.280680 1 O s
  1672.  
  1673. Vector 3 Occ=2.000000D+00 E=-4.837516D-01
  1674. MO Center= 9.6D-11, -4.2D-17, -9.6D-02, r^2= 7.8D-01
  1675. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1676. ----- ------------ --------------- ----- ------------ ---------------
  1677. 9 0.325124 1 O px 6 0.301016 1 O px
  1678. 48 0.226262 2 H s 71 -0.226262 3 H s
  1679.  
  1680. Vector 4 Occ=2.000000D+00 E=-3.468787D-01
  1681. MO Center= -8.6D-11, -5.7D-16, 1.8D-01, r^2= 7.5D-01
  1682. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1683. ----- ------------ --------------- ----- ------------ ---------------
  1684. 11 0.359427 1 O pz 4 0.345280 1 O s
  1685. 8 0.320066 1 O pz 14 0.206034 1 O pz
  1686. 2 0.200245 1 O s 48 -0.175440 2 H s
  1687. 71 -0.175440 3 H s
  1688.  
  1689. Vector 5 Occ=2.000000D+00 E=-2.695672D-01
  1690. MO Center= -1.1D-10, 6.3D-16, 7.3D-02, r^2= 7.2D-01
  1691. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1692. ----- ------------ --------------- ----- ------------ ---------------
  1693. 10 0.428223 1 O py 7 0.365055 1 O py
  1694. 13 0.324371 1 O py
  1695.  
  1696. Vector 6 Occ=0.000000D+00 E=-3.236468D-02
  1697. MO Center= 9.6D-10, -7.3D-16, -7.7D-01, r^2= 7.3D+00
  1698. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1699. ----- ------------ --------------- ----- ------------ ---------------
  1700. 5 0.480098 1 O s 50 -0.462773 2 H s
  1701. 73 -0.462773 3 H s 4 0.365725 1 O s
  1702. 49 -0.353307 2 H s 72 -0.353307 3 H s
  1703. 14 -0.191567 1 O pz 2 0.150961 1 O s
  1704.  
  1705. Vector 7 Occ=0.000000D+00 E= 1.513959D-02
  1706. MO Center= -2.7D-09, -1.8D-15, -7.7D-01, r^2= 1.5D+01
  1707. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1708. ----- ------------ --------------- ----- ------------ ---------------
  1709. 50 -2.630672 2 H s 73 2.630672 3 H s
  1710. 49 -0.801623 2 H s 72 0.801623 3 H s
  1711. 15 0.643579 1 O px 12 0.340656 1 O px
  1712. 48 -0.158251 2 H s 71 0.158251 3 H s
  1713.  
  1714. Vector 8 Occ=0.000000D+00 E= 6.599518D-02
  1715. MO Center= 1.0D-08, -1.6D-14, -6.6D-02, r^2= 1.4D+01
  1716. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1717. ----- ------------ --------------- ----- ------------ ---------------
  1718. 5 5.389489 1 O s 49 -2.124195 2 H s
  1719. 72 -2.124195 3 H s 4 1.366806 1 O s
  1720. 17 -1.132979 1 O pz 50 -1.022097 2 H s
  1721. 73 -1.022097 3 H s 57 0.685721 2 H px
  1722. 80 -0.685721 3 H px 59 -0.542294 2 H pz
  1723.  
  1724. Vector 9 Occ=0.000000D+00 E= 9.419781D-02
  1725. MO Center= 2.6D-12, 1.3D-14, 3.5D-01, r^2= 7.1D+00
  1726. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1727. ----- ------------ --------------- ----- ------------ ---------------
  1728. 16 1.494151 1 O py 58 -0.309476 2 H py
  1729. 81 -0.309476 3 H py
  1730.  
  1731. Vector 10 Occ=0.000000D+00 E= 9.887826D-02
  1732. MO Center= -1.2D-08, -1.8D-15, 1.6D-01, r^2= 8.2D+00
  1733. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1734. ----- ------------ --------------- ----- ------------ ---------------
  1735. 17 1.460017 1 O pz 49 0.566798 2 H s
  1736. 72 0.566798 3 H s 50 -0.362042 2 H s
  1737. 73 -0.362042 3 H s 59 -0.310915 2 H pz
  1738. 82 -0.310915 3 H pz 57 0.283761 2 H px
  1739. 80 -0.283761 3 H px 5 0.280149 1 O s
  1740.  
  1741. Vector 11 Occ=0.000000D+00 E= 1.008637D-01
  1742. MO Center= 2.7D-09, 2.8D-17, -8.2D-01, r^2= 1.1D+01
  1743. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1744. ----- ------------ --------------- ----- ------------ ---------------
  1745. 50 2.904173 2 H s 73 -2.904173 3 H s
  1746. 49 2.123801 2 H s 72 -2.123801 3 H s
  1747. 15 -1.562911 1 O px 57 -0.924350 2 H px
  1748. 80 -0.924350 3 H px 59 0.910874 2 H pz
  1749. 82 -0.910874 3 H pz 12 -0.546784 1 O px
  1750.  
  1751. Vector 12 Occ=0.000000D+00 E= 1.477860D-01
  1752. MO Center= 4.5D-09, 8.4D-15, 6.4D-01, r^2= 8.7D+00
  1753. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1754. ----- ------------ --------------- ----- ------------ ---------------
  1755. 15 3.206731 1 O px 49 -2.833380 2 H s
  1756. 72 2.833380 3 H s 50 -2.151478 2 H s
  1757. 73 2.151478 3 H s 12 1.389496 1 O px
  1758. 48 -0.940257 2 H s 71 0.940257 3 H s
  1759. 31 0.579424 1 O d 1
  1760.  
  1761. Vector 13 Occ=0.000000D+00 E= 1.680165D-01
  1762. MO Center= 5.0D-09, -2.2D-15, -1.8D-01, r^2= 6.2D+00
  1763. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1764. ----- ------------ --------------- ----- ------------ ---------------
  1765. 5 3.438152 1 O s 49 -1.647014 2 H s
  1766. 72 -1.647014 3 H s 59 -0.987626 2 H pz
  1767. 82 -0.987626 3 H pz 57 -0.612032 2 H px
  1768. 80 0.612032 3 H px 17 0.458287 1 O pz
  1769. 4 0.442469 1 O s 30 -0.424069 1 O d 0
  1770.  
  1771. Vector 14 Occ=0.000000D+00 E= 1.910792D-01
  1772. MO Center= 6.4D-10, -6.6D-15, -5.0D-01, r^2= 5.9D+00
  1773. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1774. ----- ------------ --------------- ----- ------------ ---------------
  1775. 58 1.582360 2 H py 81 -1.582360 3 H py
  1776. 28 -0.471843 1 O d -2 55 0.230555 2 H py
  1777. 78 -0.230555 3 H py 65 -0.185192 2 H d -2
  1778. 88 -0.185192 3 H d -2 66 0.167067 2 H d -1
  1779. 89 -0.167067 3 H d -1
  1780.  
  1781. Vector 15 Occ=0.000000D+00 E= 2.138588D-01
  1782. MO Center= -7.6D-10, -7.4D-14, -2.7D-01, r^2= 6.4D+00
  1783. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1784. ----- ------------ --------------- ----- ------------ ---------------
  1785. 16 1.984206 1 O py 58 -1.722279 2 H py
  1786. 81 -1.722279 3 H py 13 1.488941 1 O py
  1787. 29 -0.395484 1 O d -1 55 -0.271924 2 H py
  1788. 78 -0.271924 3 H py 65 0.247016 2 H d -2
  1789. 88 -0.247016 3 H d -2
  1790.  
  1791. Vector 16 Occ=0.000000D+00 E= 2.157235D-01
  1792. MO Center= -6.4D-09, 8.4D-14, 2.3D-01, r^2= 6.8D+00
  1793. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1794. ----- ------------ --------------- ----- ------------ ---------------
  1795. 5 7.579372 1 O s 49 -3.853227 2 H s
  1796. 72 -3.853227 3 H s 17 -2.513391 1 O pz
  1797. 14 -2.002301 1 O pz 4 1.473712 1 O s
  1798. 48 -1.078325 2 H s 71 -1.078325 3 H s
  1799. 59 0.634325 2 H pz 82 0.634326 3 H pz
  1800.  
  1801. Vector 17 Occ=0.000000D+00 E= 3.080045D-01
  1802. MO Center= -7.8D-08, -5.5D-16, -3.1D-01, r^2= 8.0D+00
  1803. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1804. ----- ------------ --------------- ----- ------------ ---------------
  1805. 57 4.031830 2 H px 80 4.031831 3 H px
  1806. 15 -3.420498 1 O px 49 -3.162554 2 H s
  1807. 72 3.162556 3 H s 59 1.762655 2 H pz
  1808. 82 -1.762654 3 H pz 12 -1.197847 1 O px
  1809. 50 0.835350 2 H s 73 -0.835350 3 H s
  1810.  
  1811. Vector 18 Occ=0.000000D+00 E= 3.127968D-01
  1812. MO Center= 1.1D-07, -5.3D-16, -8.2D-01, r^2= 8.0D+00
  1813. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1814. ----- ------------ --------------- ----- ------------ ---------------
  1815. 5 8.720222 1 O s 49 -4.883872 2 H s
  1816. 72 -4.883871 3 H s 4 4.138308 1 O s
  1817. 57 2.086532 2 H px 80 -2.086531 3 H px
  1818. 59 -1.791161 2 H pz 82 -1.791161 3 H pz
  1819. 50 -0.752216 2 H s 73 -0.752217 3 H s
  1820.  
  1821. Vector 19 Occ=0.000000D+00 E= 3.248310D-01
  1822. MO Center= -3.6D-08, -2.1D-15, -9.1D-01, r^2= 7.4D+00
  1823. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1824. ----- ------------ --------------- ----- ------------ ---------------
  1825. 49 -7.813608 2 H s 72 7.813608 3 H s
  1826. 57 3.002205 2 H px 80 3.002205 3 H px
  1827. 59 -2.158704 2 H pz 82 2.158704 3 H pz
  1828. 50 -2.016088 2 H s 73 2.016088 3 H s
  1829. 15 1.959345 1 O px 12 1.657984 1 O px
  1830.  
  1831. Vector 20 Occ=0.000000D+00 E= 4.552613D-01
  1832. MO Center= 1.1D-08, -3.8D-15, 2.2D-01, r^2= 6.2D+00
  1833. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1834. ----- ------------ --------------- ----- ------------ ---------------
  1835. 49 -9.671425 2 H s 72 9.671425 3 H s
  1836. 12 3.628209 1 O px 15 3.031297 1 O px
  1837. 57 2.461718 2 H px 80 2.461718 3 H px
  1838. 31 1.960879 1 O d 1 48 -1.921414 2 H s
  1839. 71 1.921414 3 H s 50 -1.500308 2 H s
  1840.  
  1841. Vector 21 Occ=0.000000D+00 E= 4.950364D-01
  1842. MO Center= -5.7D-09, -4.5D-15, -6.4D-01, r^2= 4.1D+00
  1843. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1844. ----- ------------ --------------- ----- ------------ ---------------
  1845. 5 6.946074 1 O s 49 -4.428599 2 H s
  1846. 72 -4.428599 3 H s 4 1.573213 1 O s
  1847. 32 1.195059 1 O d 2 59 -1.121207 2 H pz
  1848. 82 -1.121207 3 H pz 17 -0.930028 1 O pz
  1849. 30 -0.898837 1 O d 0 14 0.868119 1 O pz
  1850.  
  1851. Vector 22 Occ=0.000000D+00 E= 5.450725D-01
  1852. MO Center= -3.9D-09, 2.0D-15, 2.9D-01, r^2= 4.2D+00
  1853. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1854. ----- ------------ --------------- ----- ------------ ---------------
  1855. 5 3.134191 1 O s 49 -1.987888 2 H s
  1856. 72 -1.987888 3 H s 14 -1.955349 1 O pz
  1857. 17 -1.890991 1 O pz 30 1.609738 1 O d 0
  1858. 59 1.011979 2 H pz 82 1.011979 3 H pz
  1859. 4 0.987541 1 O s 57 0.610797 2 H px
  1860.  
  1861.  
  1862. center of mass
  1863. --------------
  1864. x = 0.00000000 y = 0.00000000 z = 0.10009566
  1865.  
  1866. moments of inertia (a.u.)
  1867. ------------------
  1868. 2.277381878347 0.000000000000 0.000000000830
  1869. 0.000000000000 6.502988839499 0.000000000000
  1870. 0.000000000830 0.000000000000 4.225606961152
  1871.  
  1872. Multipole analysis of the density
  1873. ---------------------------------
  1874.  
  1875. L x y z total alpha beta nuclear
  1876. - - - - ----- ----- ---- -------
  1877. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  1878.  
  1879. 1 1 0 0 0.000000 0.000000 0.000000 0.000000
  1880. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  1881. 1 0 0 1 -0.711178 -0.359297 -0.359297 0.007416
  1882.  
  1883. 2 2 0 0 -3.365545 -3.779172 -3.779172 4.192798
  1884. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  1885. 2 1 0 1 0.000000 0.000000 0.000000 0.000000
  1886. 2 0 2 0 -5.847558 -2.923779 -2.923779 0.000000
  1887. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  1888. 2 0 0 2 -4.850197 -3.442887 -3.442887 2.035576
  1889.  
  1890. Line search:
  1891. step= 1.00 grad=-7.7D-09 hess= 3.7D-09 energy= -76.466099 mode=accept
  1892. new step= 1.00 predicted energy= -76.466099
  1893.  
  1894. --------
  1895. Step 2
  1896. --------
  1897.  
  1898.  
  1899. Geometry "geometry" -> "geometry"
  1900. ---------------------------------
  1901.  
  1902. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  1903.  
  1904. No. Tag Charge X Y Z
  1905. ---- ---------------- ---------- -------------- -------------- --------------
  1906. 1 O 8.0000 0.00000000 0.00000000 0.11976768
  1907. 2 H 1.0000 0.76619295 0.00000000 -0.47710849
  1908. 3 H 1.0000 -0.76619295 0.00000000 -0.47710849
  1909.  
  1910. Atomic Mass
  1911. -----------
  1912.  
  1913. O 15.994910
  1914. H 1.007825
  1915.  
  1916.  
  1917. Effective nuclear repulsion energy (a.u.) 9.0628555993
  1918.  
  1919. Nuclear Dipole moment (a.u.)
  1920. ----------------------------
  1921. X Y Z
  1922. ---------------- ---------------- ----------------
  1923. -0.0000000014 0.0000000000 0.0074162003
  1924.  
  1925.  
  1926. NWChem DFT Module
  1927. -----------------
  1928.  
  1929.  
  1930. TDDFT h2o BP86/aug-cc-pVTZ
  1931.  
  1932.  
  1933.  
  1934. The DFT is already converged
  1935.  
  1936. Total DFT energy = -76.466098792591
  1937.  
  1938.  
  1939.  
  1940. NWChem DFT Gradient Module
  1941. --------------------------
  1942.  
  1943.  
  1944. TDDFT h2o BP86/aug-cc-pVTZ
  1945.  
  1946.  
  1947.  
  1948. charge = 0.00
  1949. wavefunction = closed shell
  1950.  
  1951.  
  1952.  
  1953. DFT ENERGY GRADIENTS
  1954.  
  1955. atom coordinates gradient
  1956. x y z x y z
  1957. 1 O 0.000000 0.000000 0.226328 0.000000 0.000000 0.000006
  1958. 2 H 1.447895 0.000000 -0.901604 0.000002 0.000000 -0.000003
  1959. 3 H -1.447895 0.000000 -0.901604 -0.000002 0.000000 -0.000003
  1960.  
  1961. ----------------------------------------
  1962. | Time | 1-e(secs) | 2-e(secs) |
  1963. ----------------------------------------
  1964. | CPU | 0.00 | 1.75 |
  1965. ----------------------------------------
  1966. | WALL | 0.01 | 1.77 |
  1967. ----------------------------------------
  1968.  
  1969. Step Energy Delta E Gmax Grms Xrms Xmax Walltime
  1970. ---- ---------------- -------- -------- -------- -------- -------- --------
  1971. @ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 19.3
  1972. ok ok ok ok
  1973.  
  1974.  
  1975.  
  1976. Z-matrix (autoz)
  1977. --------
  1978.  
  1979. Units are Angstrom for bonds and degrees for angles
  1980.  
  1981. Type Name I J K L M Value Gradient
  1982. ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
  1983. 1 Stretch 1 2 0.97124 0.00000
  1984. 2 Stretch 1 3 0.97124 0.00000
  1985. 3 Bend 2 1 3 104.16171 0.00000
  1986.  
  1987.  
  1988. ----------------------
  1989. Optimization converged
  1990. ----------------------
  1991.  
  1992.  
  1993. Step Energy Delta E Gmax Grms Xrms Xmax Walltime
  1994. ---- ---------------- -------- -------- -------- -------- -------- --------
  1995. @ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 19.3
  1996. ok ok ok ok
  1997.  
  1998.  
  1999.  
  2000. Z-matrix (autoz)
  2001. --------
  2002.  
  2003. Units are Angstrom for bonds and degrees for angles
  2004.  
  2005. Type Name I J K L M Value Gradient
  2006. ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
  2007. 1 Stretch 1 2 0.97124 0.00000
  2008. 2 Stretch 1 3 0.97124 0.00000
  2009. 3 Bend 2 1 3 104.16171 0.00000
  2010.  
  2011.  
  2012.  
  2013. Geometry "geometry" -> "geometry"
  2014. ---------------------------------
  2015.  
  2016. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  2017.  
  2018. No. Tag Charge X Y Z
  2019. ---- ---------------- ---------- -------------- -------------- --------------
  2020. 1 O 8.0000 0.00000000 0.00000000 0.11976768
  2021. 2 H 1.0000 0.76619295 0.00000000 -0.47710849
  2022. 3 H 1.0000 -0.76619295 0.00000000 -0.47710849
  2023.  
  2024. Atomic Mass
  2025. -----------
  2026.  
  2027. O 15.994910
  2028. H 1.007825
  2029.  
  2030.  
  2031. Effective nuclear repulsion energy (a.u.) 9.0628555993
  2032.  
  2033. Nuclear Dipole moment (a.u.)
  2034. ----------------------------
  2035. X Y Z
  2036. ---------------- ---------------- ----------------
  2037. -0.0000000014 0.0000000000 0.0074162003
  2038.  
  2039.  
  2040. Final and change from initial internal coordinates
  2041. --------------------------------------------------
  2042.  
  2043.  
  2044.  
  2045. Z-matrix (autoz)
  2046. --------
  2047.  
  2048. Units are Angstrom for bonds and degrees for angles
  2049.  
  2050. Type Name I J K L M Value Change
  2051. ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
  2052. 1 Stretch 1 2 0.97124 0.00592
  2053. 2 Stretch 1 3 0.97124 0.00592
  2054. 3 Bend 2 1 3 104.16171 0.42157
  2055.  
  2056. ==============================================================================
  2057. internuclear distances
  2058. ------------------------------------------------------------------------------
  2059. center one | center two | atomic units | angstroms
  2060. ------------------------------------------------------------------------------
  2061. 2 H | 1 O | 1.83538 | 0.97124
  2062. 3 H | 1 O | 1.83538 | 0.97124
  2063. ------------------------------------------------------------------------------
  2064. number of included internuclear distances: 2
  2065. ==============================================================================
  2066.  
  2067.  
  2068.  
  2069. ==============================================================================
  2070. internuclear angles
  2071. ------------------------------------------------------------------------------
  2072. center 1 | center 2 | center 3 | degrees
  2073. ------------------------------------------------------------------------------
  2074. 2 H | 1 O | 3 H | 104.16
  2075. ------------------------------------------------------------------------------
  2076. number of included internuclear angles: 1
  2077. ==============================================================================
  2078.  
  2079.  
  2080.  
  2081.  
  2082. Task times cpu: 16.5s wall: 19.1s
  2083.  
  2084.  
  2085. NWChem Input Module
  2086. -------------------
  2087.  
  2088.  
  2089.  
  2090. Raman Analysis
  2091. --------------
  2092.  
  2093.  
  2094.  
  2095. NWChem Nuclear Hessian and Frequency Analysis
  2096. ---------------------------------------------
  2097.  
  2098.  
  2099.  
  2100. NWChem Analytic Hessian
  2101. -----------------------
  2102.  
  2103.  
  2104. NWChem DFT Module
  2105. -----------------
  2106.  
  2107.  
  2108. TDDFT h2o BP86/aug-cc-pVTZ
  2109.  
  2110.  
  2111. Caching 1-el integrals
  2112.  
  2113. General Information
  2114. -------------------
  2115. SCF calculation type: DFT
  2116. Wavefunction type: closed shell.
  2117. No. of atoms : 3
  2118. No. of electrons : 10
  2119. Alpha electrons : 5
  2120. Beta electrons : 5
  2121. Charge : 0
  2122. Spin multiplicity: 1
  2123. Use of symmetry is: off; symmetry adaption is: off
  2124. Maximum number of iterations: 30
  2125. This is a Direct SCF calculation.
  2126. AO basis - number of functions: 92
  2127. number of shells: 32
  2128. Convergence on energy requested: 1.00D-08
  2129. Convergence on density requested: 1.00D-05
  2130. Convergence on gradient requested: 1.00D-08
  2131.  
  2132. XC Information
  2133. --------------
  2134. Becke 1988 Exchange Functional 1.000
  2135. Perdew 1981 Correlation Functional 1.000 local
  2136. Perdew 1986 Correlation Functional 1.000 non-local
  2137.  
  2138. Grid Information
  2139. ----------------
  2140. Grid used for XC integration: fine
  2141. Radial quadrature: Mura-Knowles
  2142. Angular quadrature: Lebedev.
  2143. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  2144. --- ---------- --------- --------- ---------
  2145. O 0.60 70 10.0 590
  2146. H 0.35 60 13.0 590
  2147. Grid pruning is: on
  2148. Number of quadrature shells: 190
  2149. Spatial weights used: Erf1
  2150.  
  2151. Convergence Information
  2152. -----------------------
  2153. Convergence aids based upon iterative change in
  2154. total energy or number of iterations.
  2155. Levelshifting, if invoked, occurs when the
  2156. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  2157. DIIS, if invoked, will attempt to extrapolate
  2158. using up to (NFOCK): 10 stored Fock matrices.
  2159.  
  2160. Damping( 0%) Levelshifting(0.0) DIIS
  2161. --------------- ------------------- ---------------
  2162. dE on: start N/A start
  2163. dE off: 2 iters N/A 30 iters
  2164.  
  2165.  
  2166. Screening Tolerance Information
  2167. -------------------------------
  2168. Density screening/tol_rho: 1.00D-11
  2169. AO Gaussian exp screening on grid/accAOfunc: 18
  2170. CD Gaussian exp screening on grid/accCDfunc: 20
  2171. XC Gaussian exp screening on grid/accXCfunc: 20
  2172. Schwarz screening/accCoul: 1.00D-09
  2173.  
  2174.  
  2175. Loading old vectors from job with title :
  2176.  
  2177. TDDFT h2o BP86/aug-cc-pVTZ
  2178.  
  2179. Time after variat. SCF: 16.5
  2180. Time prior to 1st pass: 16.5
  2181.  
  2182. Grid_pts file = ./h2o_raman_3.gridpts.0
  2183. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  2184. Max. records in memory = 12 Max. recs in file = 212783
  2185.  
  2186.  
  2187. Memory utilization after 1st SCF pass:
  2188. Heap Space remaining (MW): 12.96 12956396
  2189. Stack Space remaining (MW): 13.11 13106626
  2190.  
  2191. convergence iter energy DeltaE RMS-Dens Diis-err time
  2192. ---------------- ----- ----------------- --------- --------- --------- ------
  2193. d= 0,ls=0.0,diis 1 -76.4660924934 -8.55D+01 5.92D-07 3.40D-09 17.1
  2194. d= 0,ls=0.0,diis 2 -76.4660924926 8.24D-10 3.47D-07 1.33D-08 17.7
  2195. d= 0,ls=0.0,diis 3 -76.4660924937 -1.10D-09 1.59D-08 1.22D-11 18.3
  2196.  
  2197.  
  2198. Total DFT energy = -76.466092493712
  2199. One electron energy = -122.762568960231
  2200. Coulomb energy = 46.545731021508
  2201. Exchange-Corr. energy = -9.312110154267
  2202. Nuclear repulsion energy = 9.062855599279
  2203.  
  2204. Numeric. integr. density = 10.000000000532
  2205.  
  2206. Total iterative time = 1.8s
  2207.  
  2208.  
  2209.  
  2210. DFT Final Molecular Orbital Analysis
  2211. ------------------------------------
  2212.  
  2213. Vector 1 Occ=2.000000D+00 E=-1.878177D+01
  2214. MO Center= -1.0D-10, 2.2D-13, 1.2D-01, r^2= 1.5D-02
  2215. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2216. ----- ------------ --------------- ----- ------------ ---------------
  2217. 1 0.974032 1 O s
  2218.  
  2219. Vector 2 Occ=2.000000D+00 E=-9.312562D-01
  2220. MO Center= -4.9D-11, 5.6D-11, -8.4D-02, r^2= 5.0D-01
  2221. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2222. ----- ------------ --------------- ----- ------------ ---------------
  2223. 2 0.482524 1 O s 4 0.280683 1 O s
  2224.  
  2225. Vector 3 Occ=2.000000D+00 E=-4.837557D-01
  2226. MO Center= -3.2D-11, -2.5D-11, -9.6D-02, r^2= 7.8D-01
  2227. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2228. ----- ------------ --------------- ----- ------------ ---------------
  2229. 9 0.325127 1 O px 6 0.301018 1 O px
  2230. 48 0.226259 2 H s 71 -0.226259 3 H s
  2231.  
  2232. Vector 4 Occ=2.000000D+00 E=-3.468834D-01
  2233. MO Center= -2.8D-10, -3.7D-10, 1.8D-01, r^2= 7.5D-01
  2234. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2235. ----- ------------ --------------- ----- ------------ ---------------
  2236. 11 0.359429 1 O pz 4 0.345274 1 O s
  2237. 8 0.320068 1 O pz 14 0.206033 1 O pz
  2238. 2 0.200244 1 O s 48 -0.175438 2 H s
  2239. 71 -0.175438 3 H s
  2240.  
  2241. Vector 5 Occ=2.000000D+00 E=-2.695736D-01
  2242. MO Center= -2.0D-10, -8.1D-11, 7.3D-02, r^2= 7.2D-01
  2243. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2244. ----- ------------ --------------- ----- ------------ ---------------
  2245. 10 0.428225 1 O py 7 0.365057 1 O py
  2246. 13 0.324368 1 O py
  2247.  
  2248. Vector 6 Occ=0.000000D+00 E=-3.237113D-02
  2249. MO Center= 4.7D-09, 2.2D-09, -7.7D-01, r^2= 7.3D+00
  2250. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2251. ----- ------------ --------------- ----- ------------ ---------------
  2252. 5 0.481394 1 O s 50 -0.462949 2 H s
  2253. 73 -0.462949 3 H s 4 0.366227 1 O s
  2254. 49 -0.353909 2 H s 72 -0.353909 3 H s
  2255. 14 -0.191736 1 O pz 2 0.150945 1 O s
  2256.  
  2257. Vector 7 Occ=0.000000D+00 E= 1.509566D-02
  2258. MO Center= -7.0D-09, 2.4D-10, -7.7D-01, r^2= 1.5D+01
  2259. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2260. ----- ------------ --------------- ----- ------------ ---------------
  2261. 50 -2.633144 2 H s 73 2.633144 3 H s
  2262. 49 -0.805015 2 H s 72 0.805015 3 H s
  2263. 15 0.645808 1 O px 12 0.342008 1 O px
  2264. 48 -0.158955 2 H s 71 0.158955 3 H s
  2265.  
  2266. Vector 8 Occ=0.000000D+00 E= 6.596699D-02
  2267. MO Center= 1.3D-08, 2.7D-09, -6.7D-02, r^2= 1.4D+01
  2268. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2269. ----- ------------ --------------- ----- ------------ ---------------
  2270. 5 5.391413 1 O s 49 -2.125060 2 H s
  2271. 72 -2.125060 3 H s 4 1.367710 1 O s
  2272. 17 -1.132810 1 O pz 50 -1.022267 2 H s
  2273. 73 -1.022267 3 H s 57 0.686017 2 H px
  2274. 80 -0.686017 3 H px 59 -0.542587 2 H pz
  2275.  
  2276. Vector 9 Occ=0.000000D+00 E= 9.419700D-02
  2277. MO Center= 1.8D-09, -5.7D-09, 3.5D-01, r^2= 7.1D+00
  2278. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2279. ----- ------------ --------------- ----- ------------ ---------------
  2280. 16 1.494142 1 O py 58 -0.309468 2 H py
  2281. 81 -0.309468 3 H py
  2282.  
  2283. Vector 10 Occ=0.000000D+00 E= 9.887440D-02
  2284. MO Center= 2.8D-08, 7.3D-09, 1.6D-01, r^2= 8.2D+00
  2285. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2286. ----- ------------ --------------- ----- ------------ ---------------
  2287. 17 1.460227 1 O pz 49 0.566970 2 H s
  2288. 72 0.566970 3 H s 50 -0.361787 2 H s
  2289. 73 -0.361787 3 H s 59 -0.310837 2 H pz
  2290. 82 -0.310837 3 H pz 57 0.283645 2 H px
  2291. 80 -0.283645 3 H px 5 0.279397 1 O s
  2292.  
  2293. Vector 11 Occ=0.000000D+00 E= 1.008120D-01
  2294. MO Center= -3.1D-08, 1.9D-10, -8.2D-01, r^2= 1.1D+01
  2295. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2296. ----- ------------ --------------- ----- ------------ ---------------
  2297. 50 -2.904870 2 H s 73 2.904870 3 H s
  2298. 49 -2.127572 2 H s 72 2.127572 3 H s
  2299. 15 1.565803 1 O px 57 0.924719 2 H px
  2300. 80 0.924719 3 H px 59 -0.911515 2 H pz
  2301. 82 0.911515 3 H pz 12 0.548585 1 O px
  2302.  
  2303. Vector 12 Occ=0.000000D+00 E= 1.477602D-01
  2304. MO Center= -1.1D-09, 1.7D-09, 6.4D-01, r^2= 8.7D+00
  2305. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2306. ----- ------------ --------------- ----- ------------ ---------------
  2307. 15 3.206137 1 O px 49 -2.833342 2 H s
  2308. 72 2.833342 3 H s 50 -2.149102 2 H s
  2309. 73 2.149102 3 H s 12 1.389795 1 O px
  2310. 48 -0.940442 2 H s 71 0.940442 3 H s
  2311. 31 0.579437 1 O d 1
  2312.  
  2313. Vector 13 Occ=0.000000D+00 E= 1.680148D-01
  2314. MO Center= 7.6D-09, -1.6D-09, -1.8D-01, r^2= 6.2D+00
  2315. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2316. ----- ------------ --------------- ----- ------------ ---------------
  2317. 5 3.438629 1 O s 49 -1.647344 2 H s
  2318. 72 -1.647344 3 H s 59 -0.987614 2 H pz
  2319. 82 -0.987614 3 H pz 57 -0.611981 2 H px
  2320. 80 0.611981 3 H px 17 0.458137 1 O pz
  2321. 4 0.442679 1 O s 30 -0.424050 1 O d 0
  2322.  
  2323. Vector 14 Occ=0.000000D+00 E= 1.910788D-01
  2324. MO Center= 1.2D-10, -1.8D-09, -5.0D-01, r^2= 5.9D+00
  2325. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2326. ----- ------------ --------------- ----- ------------ ---------------
  2327. 58 1.582359 2 H py 81 -1.582359 3 H py
  2328. 28 -0.471841 1 O d -2 55 0.230555 2 H py
  2329. 78 -0.230555 3 H py 65 -0.185192 2 H d -2
  2330. 88 -0.185192 3 H d -2 66 0.167066 2 H d -1
  2331. 89 -0.167066 3 H d -1
  2332.  
  2333. Vector 15 Occ=0.000000D+00 E= 2.138581D-01
  2334. MO Center= -2.1D-09, -5.7D-09, -2.7D-01, r^2= 6.4D+00
  2335. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2336. ----- ------------ --------------- ----- ------------ ---------------
  2337. 16 1.984210 1 O py 58 -1.722278 2 H py
  2338. 81 -1.722278 3 H py 13 1.488935 1 O py
  2339. 29 -0.395482 1 O d -1 55 -0.271923 2 H py
  2340. 78 -0.271923 3 H py 65 0.247015 2 H d -2
  2341. 88 -0.247015 3 H d -2
  2342.  
  2343. Vector 16 Occ=0.000000D+00 E= 2.157182D-01
  2344. MO Center= -9.4D-09, 1.0D-09, 2.3D-01, r^2= 6.8D+00
  2345. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2346. ----- ------------ --------------- ----- ------------ ---------------
  2347. 5 7.579737 1 O s 49 -3.853565 2 H s
  2348. 72 -3.853565 3 H s 17 -2.513453 1 O pz
  2349. 14 -2.002379 1 O pz 4 1.474124 1 O s
  2350. 48 -1.078351 2 H s 71 -1.078351 3 H s
  2351. 59 0.634250 2 H pz 82 0.634250 3 H pz
  2352.  
  2353. Vector 17 Occ=0.000000D+00 E= 3.080008D-01
  2354. MO Center= -8.0D-08, -6.9D-11, -3.1D-01, r^2= 8.0D+00
  2355. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2356. ----- ------------ --------------- ----- ------------ ---------------
  2357. 57 4.030204 2 H px 80 4.030205 3 H px
  2358. 15 -3.421382 1 O px 49 -3.158273 2 H s
  2359. 72 3.158275 3 H s 59 1.763771 2 H pz
  2360. 82 -1.763771 3 H pz 12 -1.198876 1 O px
  2361. 50 0.836072 2 H s 73 -0.836072 3 H s
  2362.  
  2363. Vector 18 Occ=0.000000D+00 E= 3.127818D-01
  2364. MO Center= 1.3D-07, 2.9D-10, -8.2D-01, r^2= 8.0D+00
  2365. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2366. ----- ------------ --------------- ----- ------------ ---------------
  2367. 5 8.719547 1 O s 49 -4.883678 2 H s
  2368. 72 -4.883677 3 H s 4 4.138463 1 O s
  2369. 57 2.086512 2 H px 80 -2.086510 3 H px
  2370. 59 -1.791194 2 H pz 82 -1.791194 3 H pz
  2371. 50 -0.752091 2 H s 73 -0.752091 3 H s
  2372.  
  2373. Vector 19 Occ=0.000000D+00 E= 3.248071D-01
  2374. MO Center= -5.4D-08, 5.8D-10, -9.0D-01, r^2= 7.4D+00
  2375. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2376. ----- ------------ --------------- ----- ------------ ---------------
  2377. 49 -7.816029 2 H s 72 7.816029 3 H s
  2378. 57 3.004510 2 H px 80 3.004510 3 H px
  2379. 59 -2.157839 2 H pz 82 2.157839 3 H pz
  2380. 50 -2.014907 2 H s 73 2.014907 3 H s
  2381. 15 1.957354 1 O px 12 1.657851 1 O px
  2382.  
  2383. Vector 20 Occ=0.000000D+00 E= 4.552484D-01
  2384. MO Center= 1.3D-08, 7.3D-10, 2.2D-01, r^2= 6.2D+00
  2385. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2386. ----- ------------ --------------- ----- ------------ ---------------
  2387. 49 -9.670633 2 H s 72 9.670633 3 H s
  2388. 12 3.628126 1 O px 15 3.030710 1 O px
  2389. 57 2.461533 2 H px 80 2.461533 3 H px
  2390. 31 1.960931 1 O d 1 48 -1.921421 2 H s
  2391. 71 1.921421 3 H s 50 -1.499638 2 H s
  2392.  
  2393. Vector 21 Occ=0.000000D+00 E= 4.950339D-01
  2394. MO Center= -5.9D-09, 3.8D-11, -6.4D-01, r^2= 4.1D+00
  2395. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2396. ----- ------------ --------------- ----- ------------ ---------------
  2397. 5 6.945898 1 O s 49 -4.428543 2 H s
  2398. 72 -4.428543 3 H s 4 1.573254 1 O s
  2399. 32 1.195068 1 O d 2 59 -1.121165 2 H pz
  2400. 82 -1.121165 3 H pz 17 -0.930025 1 O pz
  2401. 30 -0.898818 1 O d 0 14 0.868065 1 O pz
  2402.  
  2403. Vector 22 Occ=0.000000D+00 E= 5.450711D-01
  2404. MO Center= -2.1D-09, 6.5D-10, 2.9D-01, r^2= 4.2D+00
  2405. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2406. ----- ------------ --------------- ----- ------------ ---------------
  2407. 5 3.134059 1 O s 49 -1.987817 2 H s
  2408. 72 -1.987817 3 H s 14 -1.955360 1 O pz
  2409. 17 -1.890979 1 O pz 30 1.609753 1 O d 0
  2410. 59 1.012002 2 H pz 82 1.012002 3 H pz
  2411. 4 0.987503 1 O s 57 0.610790 2 H px
  2412.  
  2413.  
  2414. center of mass
  2415. --------------
  2416. x = 0.00000000 y = 0.00000000 z = 0.10009566
  2417.  
  2418. moments of inertia (a.u.)
  2419. ------------------
  2420. 2.277381878347 0.000000000000 0.000000000830
  2421. 0.000000000000 6.502988839499 0.000000000000
  2422. 0.000000000830 0.000000000000 4.225606961152
  2423.  
  2424. Multipole analysis of the density
  2425. ---------------------------------
  2426.  
  2427. L x y z total alpha beta nuclear
  2428. - - - - ----- ----- ---- -------
  2429. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  2430.  
  2431. 1 1 0 0 0.000000 0.000000 0.000000 0.000000
  2432. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  2433. 1 0 0 1 -0.711192 -0.359304 -0.359304 0.007416
  2434.  
  2435. 2 2 0 0 -3.365482 -3.779140 -3.779140 4.192798
  2436. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  2437. 2 1 0 1 0.000000 0.000000 0.000000 0.000000
  2438. 2 0 2 0 -5.847499 -2.923750 -2.923750 0.000000
  2439. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  2440. 2 0 0 2 -4.850140 -3.442858 -3.442858 2.035576
  2441.  
  2442.  
  2443. HESSIAN: the one electron contributions are done in 0.1s
  2444.  
  2445.  
  2446. HESSIAN: 2-el 1st deriv. term done in 2.3s
  2447.  
  2448.  
  2449. HESSIAN: 2-el 2nd deriv. term done in 8.9s
  2450.  
  2451. stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_3.hess
  2452. stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_3.fd_ddipole
  2453.  
  2454. HESSIAN: the two electron contributions are done in 17.0s
  2455.  
  2456. NWChem CPHF Module
  2457. ------------------
  2458.  
  2459.  
  2460. scftype = RHF
  2461. nclosed = 5
  2462. nopen = 0
  2463. variables = 435
  2464. # of vectors = 9
  2465. tolerance = 0.10D-03
  2466. level shift = 0.00D+00
  2467. max iterations = 50
  2468. max subspace = 90
  2469.  
  2470. residual= 0.00000142
  2471.  
  2472.  
  2473. Iterative solution of linear equations
  2474. No. of variables 435
  2475. No. of equations 9
  2476. Maximum subspace 90
  2477. Iterations 50
  2478. Convergence 1.0D-04
  2479. Start time 42.8
  2480.  
  2481.  
  2482. iter nsub residual time
  2483. ---- ------ -------- ---------
  2484. 1 9 1.46D-01 46.2
  2485. 2 18 7.06D-02 49.5
  2486. 3 27 1.62D-03 52.9
  2487. 4 36 7.05D-05 56.2
  2488. HESSIAN: the CPHF contributions are done
  2489. stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_3.hess
  2490. stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_3.fd_ddipole
  2491. -----------------------
  2492. Performance information
  2493. -----------------------
  2494.  
  2495. Timer overhead = 3.00D-07 seconds/call
  2496.  
  2497. Nr. of calls CPU time (s) Wall time (s) GFlops
  2498. --------------- ------------------- ------------------------------ -------------------
  2499. Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum
  2500. hess: tot 1 1 1 36. 36. 36. 37. 37. 37. 37. 0.0 0.0 0.0
  2501. hess: int 1 1 1 6.40E-2 6.65E-2 7.00E-2 7.75E-2 7.75E-2 7.75E-2 7.75E-2 0.0 0.0 0.0
  2502. hess: nuc 1 1 1 0.0 0.0 0.0 1.00E-9 1.61E-6 2.14E-6 2.14E-6 0.0 0.0 0.0
  2503. hess: int 1 1 1 16. 17. 17. 17. 17. 17. 17. 0.0 0.0 0.0
  2504. hess: cph 1 1 1 17. 17. 17. 17. 17. 17. 17. 0.0 0.0 0.0
  2505.  
  2506. The average no. of pstat calls per process was 5.00D+00
  2507. with a timing overhead of 1.50D-06s
  2508.  
  2509. HESSIAN: the Hessian is done
  2510.  
  2511.  
  2512. Vibrational analysis via the FX method
  2513.  
  2514. See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
  2515.  
  2516. Vib: Default input used
  2517.  
  2518. Nuclear Hessian passed symmetry test
  2519.  
  2520.  
  2521.  
  2522. ---------------------------- Atom information ----------------------------
  2523. atom # X Y Z mass
  2524. --------------------------------------------------------------------------
  2525. O 1 -1.9804344D-10 0.0000000D+00 2.2632810D-01 1.5994910D+01
  2526. H 2 1.4478947D+00 0.0000000D+00 -9.0160431D-01 1.0078250D+00
  2527. H 3 -1.4478947D+00 0.0000000D+00 -9.0160431D-01 1.0078250D+00
  2528. --------------------------------------------------------------------------
  2529.  
  2530.  
  2531.  
  2532.  
  2533. ----------------------------------------------------
  2534. MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
  2535. ----------------------------------------------------
  2536.  
  2537.  
  2538. 1 2 3 4 5 6 7 8 9
  2539. ----- ----- ----- ----- -----
  2540. 1 3.93638D+01
  2541. 2 1.75089D-06-6.29580D-02
  2542. 3 1.97870D-06 2.45128D-06 2.63943D+01
  2543. 4 -7.85208D+01 5.42044D-08 4.65814D+01 3.42534D+02
  2544. 5 6.45822D-08-6.70755D-04 2.00025D-07 3.92222D-07-1.04385D-02
  2545. 6 6.11684D+01 8.10740D-08-5.26966D+01-2.14635D+02 4.46619D-09 1.99873D+02
  2546. 7 -7.85208D+01-1.81839D-08-4.65814D+01-2.97248D+01-1.44359D-07-2.90549D+01 3.42534D+02
  2547. 8 1.98746D-07-6.70518D-04 3.95539D-07 3.79949D-07 1.77420D-03-2.53354D-07-4.37126D-07-1.04386D-02
  2548. 9 -6.11684D+01 1.22912D-07-5.26966D+01 2.90567D+01-8.30090D-08 1.00493D+01 2.14635D+02-6.22709D-08 1.99873D+02
  2549.  
  2550.  
  2551.  
  2552. -------------------------------------------------
  2553. NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
  2554. -------------------------------------------------
  2555. (Frequencies expressed in cm-1)
  2556.  
  2557. 1 2 3 4 5 6
  2558.  
  2559. Frequency -40.79 -38.26 -37.04 -18.33 -17.96 -15.12
  2560.  
  2561. 1 -0.00004 0.00440 -0.24074 -0.00117 0.00000 0.00000
  2562. 2 0.25000 -0.00008 -0.00004 0.00000 0.00000 0.00437
  2563. 3 -0.00007 -0.23560 -0.00430 -0.00100 0.00000 0.00000
  2564. 4 -0.00002 0.00457 -0.14766 -0.43358 0.00018 0.00000
  2565. 5 0.01230 0.00000 0.00000 0.00029 0.70435 -0.70426
  2566. 6 -0.00005 -0.23534 0.11515 -0.55607 0.00023 0.00000
  2567. 7 -0.00002 0.00450 -0.14766 -0.43358 0.00018 0.00000
  2568. 8 0.01230 0.00000 0.00000 -0.00028 -0.70437 -0.70424
  2569. 9 -0.00009 -0.23570 -0.12375 0.55407 -0.00023 0.00000
  2570.  
  2571. 7 8 9
  2572.  
  2573. Frequency 1592.72 3680.50 3784.67
  2574.  
  2575. 1 0.00000 0.00000 -0.06742
  2576. 2 0.00000 0.00000 0.00000
  2577. 3 -0.06809 0.04855 0.00000
  2578. 4 0.40884 0.57355 0.53507
  2579. 5 0.00000 0.00000 0.00000
  2580. 6 0.54054 -0.38529 -0.41682
  2581. 7 -0.40884 -0.57356 0.53507
  2582. 8 0.00000 0.00000 0.00000
  2583. 9 0.54054 -0.38529 0.41683
  2584.  
  2585.  
  2586.  
  2587. ----------------------------------------------------------------------------
  2588. Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
  2589. Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
  2590. ------ ---------- || ------------------ ------------------ -----------------
  2591. 1 -40.793 || 0.000 -0.720 0.000
  2592. 2 -38.262 || 0.000 0.000 0.000
  2593. 3 -37.037 || -0.282 0.000 0.000
  2594. 4 -18.327 || -1.310 0.000 0.000
  2595. 5 -17.964 || -0.001 0.000 0.000
  2596. 6 -15.117 || 0.000 -2.146 0.000
  2597. 7 1592.720 || 0.000 0.000 1.260
  2598. 8 3680.501 || 0.000 0.000 0.199
  2599. 9 3784.675 || 1.071 0.000 0.000
  2600. ----------------------------------------------------------------------------
  2601.  
  2602.  
  2603.  
  2604.  
  2605.  
  2606. ----------------------------------------------------------------------------
  2607. Normal Eigenvalue || Infra Red Intensities
  2608. Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
  2609. ------ ---------- || -------------- ----------------- ---------- -----------
  2610. 1 -40.793 || 0.022464 0.518 21.899 4.813
  2611. 2 -38.262 || 0.000000 0.000 0.000 0.000
  2612. 3 -37.037 || 0.003444 0.079 3.358 0.738
  2613. 4 -18.327 || 0.074336 1.715 72.467 15.926
  2614. 5 -17.964 || 0.000000 0.000 0.000 0.000
  2615. 6 -15.117 || 0.199619 4.605 194.599 42.767
  2616. 7 1592.720 || 0.068761 1.586 67.032 14.732
  2617. 8 3680.501 || 0.001711 0.039 1.668 0.367
  2618. 9 3784.675 || 0.049744 1.148 48.493 10.657
  2619. ----------------------------------------------------------------------------
  2620.  
  2621.  
  2622.  
  2623.  
  2624.  
  2625. Vibrational analysis via the FX method
  2626. --- with translations and rotations projected out ---
  2627. --- via the Eckart algorithm ---
  2628. Projected Nuclear Hessian trans-rot subspace norm:6.4669D-33
  2629. (should be close to zero!)
  2630.  
  2631.  
  2632. From the projected analysis
  2633. The Zero-Point Energy (Kcal/mol) = 12.94946965
  2634.  
  2635. center of mass
  2636. --------------
  2637. x = 0.00000000 y = 0.00000000 z = 0.10009566
  2638.  
  2639. moments of inertia (a.u.)
  2640. ------------------
  2641. 2.277381878347 0.000000000000 0.000000000830
  2642. 0.000000000000 6.502988839499 0.000000000000
  2643. 0.000000000830 0.000000000000 4.225606961152
  2644.  
  2645. Rotational Constants
  2646. --------------------
  2647. A= 26.433940 cm-1 ( 38.031693 K)
  2648. B= 14.246516 cm-1 ( 20.497100 K)
  2649. C= 9.257309 cm-1 ( 13.318905 K)
  2650.  
  2651.  
  2652. Temperature = 298.15K
  2653. frequency scaling parameter = 1.0000
  2654.  
  2655. Zero-Point correction to Energy = 12.939 kcal/mol ( 0.020620 au)
  2656. Thermal correction to Energy = 14.718 kcal/mol ( 0.023455 au)
  2657. Thermal correction to Enthalpy = 15.310 kcal/mol ( 0.024399 au)
  2658.  
  2659. Total Entropy = 46.508 cal/mol-K
  2660. - Translational = 34.593 cal/mol-K (mol. weight = 18.0106)
  2661. - Rotational = 11.908 cal/mol-K (symmetry # = 1)
  2662. - Vibrational = 0.008 cal/mol-K
  2663.  
  2664. Cv (constant volume heat capacity) = 6.013 cal/mol-K
  2665. - Translational = 2.979 cal/mol-K
  2666. - Rotational = 2.979 cal/mol-K
  2667. - Vibrational = 0.054 cal/mol-K
  2668.  
  2669.  
  2670.  
  2671. -------------------------------------------------
  2672. NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
  2673. -------------------------------------------------
  2674. (Projected Frequencies expressed in cm-1)
  2675.  
  2676. 1 2 3 4 5 6
  2677.  
  2678. P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00
  2679.  
  2680. 1 0.00000 0.00000 0.00000 0.01756 -0.23578 -0.04552
  2681. 2 0.25004 0.00000 0.00000 0.00000 0.00000 0.00000
  2682. 3 0.00000 0.00000 0.00000 -0.21984 0.00000 -0.08481
  2683. 4 0.00000 0.00000 0.00000 -0.14164 -0.23445 0.36714
  2684. 5 0.00000 0.99611 0.00000 0.00000 0.00000 0.00000
  2685. 6 0.00000 0.00000 0.00000 -0.42420 0.00170 0.44491
  2686. 7 0.00000 0.00000 0.00000 -0.14164 -0.23445 0.36714
  2687. 8 0.00000 0.00000 0.99611 0.00000 0.00000 0.00000
  2688. 9 0.00000 0.00000 0.00000 -0.01548 -0.00171 -0.61454
  2689.  
  2690. 7 8 9
  2691.  
  2692. P.Frequency 1591.50 3680.21 3783.86
  2693.  
  2694. 1 0.00000 0.00000 -0.06743
  2695. 2 0.00000 0.00000 0.00000
  2696. 3 -0.06813 0.04854 0.00000
  2697. 4 0.40869 0.57366 0.53507
  2698. 5 0.00000 0.00000 0.00000
  2699. 6 0.54061 -0.38514 -0.41683
  2700. 7 -0.40869 -0.57366 0.53506
  2701. 8 0.00000 0.00000 0.00000
  2702. 9 0.54061 -0.38515 0.41682
  2703.  
  2704.  
  2705.  
  2706. ----------------------------------------------------------------------------
  2707. Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
  2708. Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
  2709. ------ ---------- || ------------------ ------------------ -----------------
  2710. 1 0.000 || 0.000 -0.757 0.000
  2711. 2 0.000 || 0.000 1.508 0.000
  2712. 3 0.000 || 0.000 1.508 0.000
  2713. 4 0.000 || 0.482 0.000 0.000
  2714. 5 0.000 || -0.004 0.000 0.000
  2715. 6 0.000 || -1.250 0.000 0.000
  2716. 7 1591.504 || 0.000 0.000 1.260
  2717. 8 3680.211 || 0.000 0.000 0.198
  2718. 9 3783.859 || 1.071 0.000 0.000
  2719. ----------------------------------------------------------------------------
  2720.  
  2721.  
  2722.  
  2723.  
  2724.  
  2725. ----------------------------------------------------------------------------
  2726. Normal Eigenvalue || Projected Infra Red Intensities
  2727. Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
  2728. ------ ---------- || -------------- ----------------- ---------- -----------
  2729. 1 0.000 || 0.024856 0.573 24.231 5.325
  2730. 2 0.000 || 0.098614 2.275 96.133 21.127
  2731. 3 0.000 || 0.098614 2.275 96.133 21.127
  2732. 4 0.000 || 0.010076 0.232 9.823 2.159
  2733. 5 0.000 || 0.000001 0.000 0.001 0.000
  2734. 6 0.000 || 0.067704 1.562 66.001 14.505
  2735. 7 1591.504 || 0.068767 1.587 67.037 14.733
  2736. 8 3680.211 || 0.001705 0.039 1.662 0.365
  2737. 9 3783.859 || 0.049744 1.148 48.493 10.657
  2738. ----------------------------------------------------------------------------
  2739.  
  2740.  
  2741.  
  2742. vib:animation F
  2743. task_raman_doit: no rminfo found
  2744. task_raman_doit: no rminfo found
  2745. task_raman_doit: no rminfo found
  2746. task_raman_doit: no rminfo found
  2747. NWChem Property Module
  2748. ----------------------
  2749.  
  2750.  
  2751. TDDFT h2o BP86/aug-cc-pVTZ
  2752.  
  2753.  
  2754. NWChem DFT Module
  2755. -----------------
  2756.  
  2757.  
  2758. TDDFT h2o BP86/aug-cc-pVTZ
  2759.  
  2760.  
  2761. Caching 1-el integrals
  2762.  
  2763. General Information
  2764. -------------------
  2765. SCF calculation type: DFT
  2766. Wavefunction type: closed shell.
  2767. No. of atoms : 3
  2768. No. of electrons : 10
  2769. Alpha electrons : 5
  2770. Beta electrons : 5
  2771. Charge : 0
  2772. Spin multiplicity: 1
  2773. Use of symmetry is: off; symmetry adaption is: off
  2774. Maximum number of iterations: 30
  2775. This is a Direct SCF calculation.
  2776. AO basis - number of functions: 92
  2777. number of shells: 32
  2778. Convergence on energy requested: 1.00D-08
  2779. Convergence on density requested: 1.00D-05
  2780. Convergence on gradient requested: 5.00D-04
  2781.  
  2782. XC Information
  2783. --------------
  2784. Becke 1988 Exchange Functional 1.000
  2785. Perdew 1981 Correlation Functional 1.000 local
  2786. Perdew 1986 Correlation Functional 1.000 non-local
  2787.  
  2788. Grid Information
  2789. ----------------
  2790. Grid used for XC integration: fine
  2791. Radial quadrature: Mura-Knowles
  2792. Angular quadrature: Lebedev.
  2793. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  2794. --- ---------- --------- --------- ---------
  2795. O 0.60 70 10.0 590
  2796. H 0.35 60 13.0 590
  2797. Grid pruning is: on
  2798. Number of quadrature shells: 190
  2799. Spatial weights used: Erf1
  2800.  
  2801. Convergence Information
  2802. -----------------------
  2803. Convergence aids based upon iterative change in
  2804. total energy or number of iterations.
  2805. Levelshifting, if invoked, occurs when the
  2806. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  2807. DIIS, if invoked, will attempt to extrapolate
  2808. using up to (NFOCK): 10 stored Fock matrices.
  2809.  
  2810. Damping( 0%) Levelshifting(0.0) DIIS
  2811. --------------- ------------------- ---------------
  2812. dE on: start N/A start
  2813. dE off: 2 iters N/A 30 iters
  2814.  
  2815.  
  2816. Screening Tolerance Information
  2817. -------------------------------
  2818. Density screening/tol_rho: 1.00D-11
  2819. AO Gaussian exp screening on grid/accAOfunc: 18
  2820. CD Gaussian exp screening on grid/accCDfunc: 20
  2821. XC Gaussian exp screening on grid/accXCfunc: 20
  2822. Schwarz screening/accCoul: 1.00D-09
  2823.  
  2824.  
  2825. Loading old vectors from job with title :
  2826.  
  2827. TDDFT h2o BP86/aug-cc-pVTZ
  2828.  
  2829. Time after variat. SCF: 52.4
  2830. Time prior to 1st pass: 52.4
  2831.  
  2832. Grid_pts file = ./h2o_raman_3.gridpts.0
  2833. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  2834. Max. records in memory = 12 Max. recs in file = 212783
  2835.  
  2836.  
  2837. Memory utilization after 1st SCF pass:
  2838. Heap Space remaining (MW): 12.96 12956396
  2839. Stack Space remaining (MW): 13.11 13106484
  2840.  
  2841. convergence iter energy DeltaE RMS-Dens Diis-err time
  2842. ---------------- ----- ----------------- --------- --------- --------- ------
  2843. d= 0,ls=0.0,diis 1 -76.4660846408 -8.55D+01 4.44D-05 2.68D-05 53.1
  2844. d= 0,ls=0.0,diis 2 -76.4660876222 -2.98D-06 1.10D-05 2.15D-06 53.7
  2845. d= 0,ls=0.0,diis 3 -76.4660873233 2.99D-07 7.03D-06 4.56D-06 54.2
  2846. d= 0,ls=0.0,diis 4 -76.4660877958 -4.72D-07 8.61D-07 9.05D-08 54.8
  2847. d= 0,ls=0.0,diis 5 -76.4660878031 -7.29D-09 5.29D-08 9.90D-11 55.4
  2848.  
  2849.  
  2850. Total DFT energy = -76.466087803058
  2851. One electron energy = -122.766074995737
  2852. Coulomb energy = 46.548001627119
  2853. Exchange-Corr. energy = -9.312284469731
  2854. Nuclear repulsion energy = 9.064270035292
  2855.  
  2856. Numeric. integr. density = 9.999999990956
  2857.  
  2858. Total iterative time = 3.0s
  2859.  
  2860.  
  2861.  
  2862. DFT Final Molecular Orbital Analysis
  2863. ------------------------------------
  2864.  
  2865. Vector 1 Occ=2.000000D+00 E=-1.878156D+01
  2866. MO Center= 9.1D-11, 2.0D-13, 1.2D-01, r^2= 1.5D-02
  2867. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2868. ----- ------------ --------------- ----- ------------ ---------------
  2869. 1 0.974039 1 O s
  2870.  
  2871. Vector 2 Occ=2.000000D+00 E=-9.310549D-01
  2872. MO Center= 1.6D-09, 4.5D-11, -8.4D-02, r^2= 5.0D-01
  2873. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2874. ----- ------------ --------------- ----- ------------ ---------------
  2875. 2 0.482679 1 O s 4 0.280803 1 O s
  2876.  
  2877. Vector 3 Occ=2.000000D+00 E=-4.846473D-01
  2878. MO Center= -2.3D-09, -2.7D-11, -9.6D-02, r^2= 7.8D-01
  2879. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2880. ----- ------------ --------------- ----- ------------ ---------------
  2881. 9 0.324835 1 O px 6 0.300895 1 O px
  2882. 48 0.226612 2 H s 71 -0.226612 3 H s
  2883.  
  2884. Vector 4 Occ=2.000000D+00 E=-3.460614D-01
  2885. MO Center= -4.8D-10, -3.8D-10, 1.8D-01, r^2= 7.5D-01
  2886. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2887. ----- ------------ --------------- ----- ------------ ---------------
  2888. 11 0.359929 1 O pz 4 0.344633 1 O s
  2889. 8 0.320424 1 O pz 14 0.206797 1 O pz
  2890. 2 0.199454 1 O s 48 -0.175086 2 H s
  2891. 71 -0.175086 3 H s
  2892.  
  2893. Vector 5 Occ=2.000000D+00 E=-2.695111D-01
  2894. MO Center= 5.6D-11, -6.6D-11, 7.2D-02, r^2= 7.2D-01
  2895. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2896. ----- ------------ --------------- ----- ------------ ---------------
  2897. 10 0.428202 1 O py 7 0.365037 1 O py
  2898. 13 0.324307 1 O py
  2899.  
  2900. Vector 6 Occ=0.000000D+00 E=-3.228939D-02
  2901. MO Center= -1.3D-08, 2.2D-09, -7.7D-01, r^2= 7.3D+00
  2902. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2903. ----- ------------ --------------- ----- ------------ ---------------
  2904. 5 0.484977 1 O s 50 -0.463654 2 H s
  2905. 73 -0.463654 3 H s 4 0.367667 1 O s
  2906. 49 -0.355567 2 H s 72 -0.355567 3 H s
  2907. 14 -0.190856 1 O pz 2 0.151172 1 O s
  2908.  
  2909. Vector 7 Occ=0.000000D+00 E= 1.507486D-02
  2910. MO Center= 4.8D-08, 2.4D-10, -7.6D-01, r^2= 1.5D+01
  2911. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2912. ----- ------------ --------------- ----- ------------ ---------------
  2913. 50 2.627184 2 H s 73 -2.627184 3 H s
  2914. 49 0.804206 2 H s 72 -0.804206 3 H s
  2915. 15 -0.647113 1 O px 12 -0.342938 1 O px
  2916. 48 0.159152 2 H s 71 -0.159152 3 H s
  2917.  
  2918. Vector 8 Occ=0.000000D+00 E= 6.603930D-02
  2919. MO Center= -2.3D-07, 2.7D-09, -6.3D-02, r^2= 1.4D+01
  2920. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2921. ----- ------------ --------------- ----- ------------ ---------------
  2922. 5 5.400941 1 O s 49 -2.129439 2 H s
  2923. 72 -2.129439 3 H s 4 1.371677 1 O s
  2924. 17 -1.131922 1 O pz 50 -1.022908 2 H s
  2925. 73 -1.022908 3 H s 57 0.690995 2 H px
  2926. 80 -0.690995 3 H px 59 -0.538496 2 H pz
  2927.  
  2928. Vector 9 Occ=0.000000D+00 E= 9.415274D-02
  2929. MO Center= -1.4D-10, -5.8D-09, 3.5D-01, r^2= 7.1D+00
  2930. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2931. ----- ------------ --------------- ----- ------------ ---------------
  2932. 16 1.497439 1 O py 58 -0.312304 2 H py
  2933. 81 -0.312304 3 H py
  2934.  
  2935. Vector 10 Occ=0.000000D+00 E= 9.874046D-02
  2936. MO Center= 3.0D-07, 7.4D-09, 1.6D-01, r^2= 8.2D+00
  2937. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2938. ----- ------------ --------------- ----- ------------ ---------------
  2939. 17 1.462375 1 O pz 49 0.568888 2 H s
  2940. 72 0.568889 3 H s 50 -0.360206 2 H s
  2941. 73 -0.360205 3 H s 59 -0.311304 2 H pz
  2942. 82 -0.311304 3 H pz 57 0.282599 2 H px
  2943. 80 -0.282598 3 H px 4 0.269562 1 O s
  2944.  
  2945. Vector 11 Occ=0.000000D+00 E= 1.009203D-01
  2946. MO Center= -1.1D-07, 1.9D-10, -8.2D-01, r^2= 1.1D+01
  2947. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2948. ----- ------------ --------------- ----- ------------ ---------------
  2949. 50 -2.908073 2 H s 73 2.908073 3 H s
  2950. 49 -2.133127 2 H s 72 2.133128 3 H s
  2951. 15 1.583525 1 O px 57 0.922265 2 H px
  2952. 80 0.922265 3 H px 59 -0.910997 2 H pz
  2953. 82 0.910997 3 H pz 12 0.556747 1 O px
  2954.  
  2955. Vector 12 Occ=0.000000D+00 E= 1.478961D-01
  2956. MO Center= -9.2D-08, 1.6D-09, 6.4D-01, r^2= 8.7D+00
  2957. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2958. ----- ------------ --------------- ----- ------------ ---------------
  2959. 15 3.202914 1 O px 49 -2.827581 2 H s
  2960. 72 2.827581 3 H s 50 -2.132945 2 H s
  2961. 73 2.132945 3 H s 12 1.395089 1 O px
  2962. 48 -0.944943 2 H s 71 0.944943 3 H s
  2963. 31 0.582203 1 O d 1
  2964.  
  2965. Vector 13 Occ=0.000000D+00 E= 1.678337D-01
  2966. MO Center= -1.2D-07, -1.6D-09, -1.8D-01, r^2= 6.3D+00
  2967. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2968. ----- ------------ --------------- ----- ------------ ---------------
  2969. 5 3.508819 1 O s 49 -1.677898 2 H s
  2970. 72 -1.677897 3 H s 59 -0.986644 2 H pz
  2971. 82 -0.986644 3 H pz 57 -0.601630 2 H px
  2972. 80 0.601631 3 H px 4 0.459663 1 O s
  2973. 17 0.446791 1 O pz 30 -0.420942 1 O d 0
  2974.  
  2975. Vector 14 Occ=0.000000D+00 E= 1.909144D-01
  2976. MO Center= -1.4D-08, -1.8D-09, -5.0D-01, r^2= 5.9D+00
  2977. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2978. ----- ------------ --------------- ----- ------------ ---------------
  2979. 58 -1.579485 2 H py 81 1.579485 3 H py
  2980. 28 0.474109 1 O d -2 55 -0.231332 2 H py
  2981. 78 0.231332 3 H py 65 0.185247 2 H d -2
  2982. 88 0.185247 3 H d -2 66 -0.166796 2 H d -1
  2983. 89 0.166796 3 H d -1
  2984.  
  2985. Vector 15 Occ=0.000000D+00 E= 2.142990D-01
  2986. MO Center= 1.3D-08, -5.9D-09, -2.7D-01, r^2= 6.4D+00
  2987. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2988. ----- ------------ --------------- ----- ------------ ---------------
  2989. 16 1.989332 1 O py 58 -1.727310 2 H py
  2990. 81 -1.727310 3 H py 13 1.492922 1 O py
  2991. 29 -0.394502 1 O d -1 55 -0.272275 2 H py
  2992. 78 -0.272275 3 H py 65 0.248557 2 H d -2
  2993. 88 -0.248557 3 H d -2
  2994.  
  2995. Vector 16 Occ=0.000000D+00 E= 2.160347D-01
  2996. MO Center= 1.3D-07, 1.3D-09, 2.3D-01, r^2= 6.8D+00
  2997. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2998. ----- ------------ --------------- ----- ------------ ---------------
  2999. 5 7.559447 1 O s 49 -3.846654 2 H s
  3000. 72 -3.846657 3 H s 17 -2.516796 1 O pz
  3001. 14 -2.004780 1 O pz 4 1.477259 1 O s
  3002. 48 -1.074624 2 H s 71 -1.074625 3 H s
  3003. 59 0.648922 2 H pz 82 0.648921 3 H pz
  3004.  
  3005. Vector 17 Occ=0.000000D+00 E= 3.079040D-01
  3006. MO Center= 1.7D-06, -6.7D-11, -3.2D-01, r^2= 8.0D+00
  3007. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3008. ----- ------------ --------------- ----- ------------ ---------------
  3009. 57 3.982523 2 H px 80 3.982505 3 H px
  3010. 15 -3.446830 1 O px 49 -3.027297 2 H s
  3011. 72 3.027255 3 H s 59 1.776349 2 H pz
  3012. 82 -1.776365 3 H pz 12 -1.212204 1 O px
  3013. 50 0.857212 2 H s 73 -0.857218 3 H s
  3014.  
  3015. Vector 18 Occ=0.000000D+00 E= 3.128354D-01
  3016. MO Center= -2.7D-06, 2.8D-10, -8.1D-01, r^2= 8.0D+00
  3017. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3018. ----- ------------ --------------- ----- ------------ ---------------
  3019. 5 8.716932 1 O s 49 -4.883121 2 H s
  3020. 72 -4.883150 3 H s 4 4.148240 1 O s
  3021. 57 2.094049 2 H px 80 -2.094084 3 H px
  3022. 59 -1.782811 2 H pz 82 -1.782798 3 H pz
  3023. 50 -0.751737 2 H s 73 -0.751731 3 H s
  3024.  
  3025. Vector 19 Occ=0.000000D+00 E= 3.250242D-01
  3026. MO Center= 1.1D-06, 5.7D-10, -8.9D-01, r^2= 7.4D+00
  3027. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3028. ----- ------------ --------------- ----- ------------ ---------------
  3029. 49 7.837745 2 H s 72 -7.837741 3 H s
  3030. 57 -3.040582 2 H px 80 -3.040581 3 H px
  3031. 59 2.134431 2 H pz 82 -2.134430 3 H pz
  3032. 50 2.006948 2 H s 73 -2.006947 3 H s
  3033. 15 -1.938599 1 O px 12 -1.652300 1 O px
  3034.  
  3035. Vector 20 Occ=0.000000D+00 E= 4.553489D-01
  3036. MO Center= -2.3D-07, 7.1D-10, 2.3D-01, r^2= 6.2D+00
  3037. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3038. ----- ------------ --------------- ----- ------------ ---------------
  3039. 49 9.604990 2 H s 72 -9.604989 3 H s
  3040. 12 -3.648481 1 O px 15 -3.036853 1 O px
  3041. 57 -2.435864 2 H px 80 -2.435864 3 H px
  3042. 31 -1.972948 1 O d 1 48 1.938026 2 H s
  3043. 71 -1.938026 3 H s 50 1.493405 2 H s
  3044.  
  3045. Vector 21 Occ=0.000000D+00 E= 4.944602D-01
  3046. MO Center= 1.1D-07, 2.4D-11, -6.4D-01, r^2= 4.1D+00
  3047. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3048. ----- ------------ --------------- ----- ------------ ---------------
  3049. 5 7.014892 1 O s 49 -4.468637 2 H s
  3050. 72 -4.468641 3 H s 4 1.605492 1 O s
  3051. 32 1.192218 1 O d 2 59 -1.123547 2 H pz
  3052. 82 -1.123547 3 H pz 17 -0.933857 1 O pz
  3053. 30 -0.891096 1 O d 0 14 0.852753 1 O pz
  3054.  
  3055. Vector 22 Occ=0.000000D+00 E= 5.454550D-01
  3056. MO Center= 7.5D-08, 6.3D-10, 2.9D-01, r^2= 4.2D+00
  3057. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3058. ----- ------------ --------------- ----- ------------ ---------------
  3059. 5 3.061304 1 O s 14 -1.940624 1 O pz
  3060. 49 -1.942484 2 H s 72 -1.942483 3 H s
  3061. 17 -1.880978 1 O pz 30 1.603618 1 O d 0
  3062. 59 1.022395 2 H pz 82 1.022395 3 H pz
  3063. 4 0.962826 1 O s 57 0.601602 2 H px
  3064.  
  3065.  
  3066. center of mass
  3067. --------------
  3068. x = 0.00000000 y = 0.00000000 z = 0.10009566
  3069.  
  3070. moments of inertia (a.u.)
  3071. ------------------
  3072. 2.252866550110 0.000000000000 -0.000000012475
  3073. 0.000000000000 6.502362197269 0.000000000000
  3074. -0.000000012475 0.000000000000 4.249495647160
  3075.  
  3076. Multipole analysis of the density
  3077. ---------------------------------
  3078.  
  3079. L x y z total alpha beta nuclear
  3080. - - - - ----- ----- ---- -------
  3081. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  3082.  
  3083. 1 1 0 0 0.000000 0.000000 0.000000 0.000000
  3084. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  3085. 1 0 0 1 -0.708562 -0.360670 -0.360670 0.012778
  3086.  
  3087. 2 2 0 0 -3.351539 -3.784020 -3.784020 4.216502
  3088. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  3089. 2 1 0 1 0.000000 0.000000 0.000000 0.000000
  3090. 2 0 2 0 -5.847697 -2.923848 -2.923848 0.000000
  3091. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  3092. 2 0 0 2 -4.861033 -3.437354 -3.437354 2.013674
  3093.  
  3094. Entering AOResponse driver routine
  3095.  
  3096.  
  3097. --------------------------------------------------------------------------------
  3098.  
  3099. ****************
  3100. *** RESPONSE ***
  3101. ****************
  3102.  
  3103. Response module for NWChem and dynamic CPKS solver
  3104. developed by J. Autschbach and coworkers, SUNY Buffalo
  3105. The methodology used in this program is described in
  3106. J. Chem. Phys. 123 (2005), 114103
  3107. J. Chem. Phys. 122 (2005), 224115
  3108. J. Chem. Phys. 122 (2005), 074105
  3109. Comp. Lett. 3 (2007), 131-150 (contact JA for a copy)
  3110. Please cite this work in publications based on results
  3111. obtained with this code. Thank you!
  3112.  
  3113.  
  3114. -----------------------------------------------
  3115. Solving response equations for perturbing field
  3116. -----------------------------------------------
  3117.  
  3118. number of frequencies: 1
  3119. frequency in a.u.: 0.8855900E-01
  3120. Perturbing field: electric
  3121. Using Dipole Length Gauge
  3122.  
  3123. Applying DAMPING constant of 0.007000 a.u.
  3124.  
  3125. Performing order 1 CPKS
  3126. with frequency omega = 0.8855900E-01 a.u.
  3127.  
  3128.  
  3129. NWChem Dynamic CPHF Module
  3130. --------------------------
  3131.  
  3132.  
  3133. scftype = RHF
  3134. nclosed = 5
  3135. nopen = 0
  3136. variables = 1740
  3137. num. vecs = 3
  3138. tolerance = 1.0D-04
  3139. max. iter = 50
  3140.  
  3141.  
  3142.  
  3143. Iterative solution of linear equations
  3144. No. of variables 1740
  3145. No. of equations 3
  3146. Maximum subspace 30
  3147. Convergence 1.0D-04
  3148. Start time 60.5
  3149.  
  3150.  
  3151. iter nsub residual time
  3152. ---- ------ -------- ---------
  3153. 1 3 2.11D+00 64.1
  3154. 2 6 1.85D+00 67.6
  3155. 3 9 1.60D-01 71.1
  3156. 4 12 3.11D-02 74.7
  3157. 5 15 2.22D-02 78.2
  3158. 6 18 3.34D-04 81.7
  3159. 7 21 4.97D-05 85.2
  3160. Electric Dipole Response Matrix (nonzero elements):
  3161.  
  3162. 1 2 3
  3163. 1 11.0521 0.0000 0.0000
  3164. 2 0.0000 10.7154 0.0000
  3165. 3 0.0000 0.0000 10.7262
  3166.  
  3167. DFT Linear Response polarizability / au
  3168. Frequency = 0.0885590 / au
  3169. Wavelength = 514.4971488 / nm
  3170. X Y Z
  3171. -----------------------------------------------
  3172. X 11.0521331 0.0000000 0.0000000
  3173. Y 0.0000000 10.7153778 0.0000000
  3174. Z 0.0000000 0.0000000 10.7261920
  3175. -----------------------------------------------
  3176. Eigenvalues = 11.0521331 10.7261920 10.7153778
  3177. Isotropic = 10.8312343
  3178. Anisotropic = 0.3314806
  3179. -----------------------------------------------
  3180.  
  3181. Imaginary part:
  3182.  
  3183. 1 2 3
  3184. 1 0.1217 0.0000 0.0000
  3185. 2 0.0000 0.1910 0.0000
  3186. 3 0.0000 0.0000 0.1413
  3187.  
  3188. average: 10.8312343279500 + I 0.151311484655706
  3189.  
  3190. Magnetic Dipole Response Matrix (nonzero elements):
  3191. Optical rotation tensor Beta
  3192.  
  3193. 1 2 3
  3194. 1 0.0000 0.4351 0.0000
  3195. 2 0.7364 0.0000 0.0000
  3196. 3 0.0000 0.0000 0.0000
  3197.  
  3198. Imaginary part:
  3199.  
  3200. 1 2 3
  3201. 1 0.0000 0.0157 0.0000
  3202. 2 0.0552 0.0000 0.0000
  3203. 3 0.0000 0.0000 0.0000
  3204. average: -9.216533249154771E-011 + I -5.302764246723030E-012
  3205.  
  3206. Exiting AOResponse driver routine
  3207. NWChem Property Module
  3208. ----------------------
  3209.  
  3210.  
  3211. TDDFT h2o BP86/aug-cc-pVTZ
  3212.  
  3213.  
  3214. NWChem DFT Module
  3215. -----------------
  3216.  
  3217.  
  3218. TDDFT h2o BP86/aug-cc-pVTZ
  3219.  
  3220.  
  3221. Caching 1-el integrals
  3222.  
  3223. General Information
  3224. -------------------
  3225. SCF calculation type: DFT
  3226. Wavefunction type: closed shell.
  3227. No. of atoms : 3
  3228. No. of electrons : 10
  3229. Alpha electrons : 5
  3230. Beta electrons : 5
  3231. Charge : 0
  3232. Spin multiplicity: 1
  3233. Use of symmetry is: off; symmetry adaption is: off
  3234. Maximum number of iterations: 30
  3235. This is a Direct SCF calculation.
  3236. AO basis - number of functions: 92
  3237. number of shells: 32
  3238. Convergence on energy requested: 1.00D-08
  3239. Convergence on density requested: 1.00D-05
  3240. Convergence on gradient requested: 5.00D-04
  3241.  
  3242. XC Information
  3243. --------------
  3244. Becke 1988 Exchange Functional 1.000
  3245. Perdew 1981 Correlation Functional 1.000 local
  3246. Perdew 1986 Correlation Functional 1.000 non-local
  3247.  
  3248. Grid Information
  3249. ----------------
  3250. Grid used for XC integration: fine
  3251. Radial quadrature: Mura-Knowles
  3252. Angular quadrature: Lebedev.
  3253. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  3254. --- ---------- --------- --------- ---------
  3255. O 0.60 70 10.0 590
  3256. H 0.35 60 13.0 590
  3257. Grid pruning is: on
  3258. Number of quadrature shells: 190
  3259. Spatial weights used: Erf1
  3260.  
  3261. Convergence Information
  3262. -----------------------
  3263. Convergence aids based upon iterative change in
  3264. total energy or number of iterations.
  3265. Levelshifting, if invoked, occurs when the
  3266. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  3267. DIIS, if invoked, will attempt to extrapolate
  3268. using up to (NFOCK): 10 stored Fock matrices.
  3269.  
  3270. Damping( 0%) Levelshifting(0.0) DIIS
  3271. --------------- ------------------- ---------------
  3272. dE on: start N/A start
  3273. dE off: 2 iters N/A 30 iters
  3274.  
  3275.  
  3276. Screening Tolerance Information
  3277. -------------------------------
  3278. Density screening/tol_rho: 1.00D-11
  3279. AO Gaussian exp screening on grid/accAOfunc: 18
  3280. CD Gaussian exp screening on grid/accCDfunc: 20
  3281. XC Gaussian exp screening on grid/accXCfunc: 20
  3282. Schwarz screening/accCoul: 1.00D-09
  3283.  
  3284.  
  3285. Loading old vectors from job with title :
  3286.  
  3287. TDDFT h2o BP86/aug-cc-pVTZ
  3288.  
  3289. Time after variat. SCF: 80.7
  3290. Time prior to 1st pass: 80.7
  3291.  
  3292. Grid_pts file = ./h2o_raman_3.gridpts.0
  3293. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  3294. Max. records in memory = 12 Max. recs in file = 212783
  3295.  
  3296.  
  3297. Memory utilization after 1st SCF pass:
  3298. Heap Space remaining (MW): 12.96 12956396
  3299. Stack Space remaining (MW): 13.11 13106484
  3300.  
  3301. convergence iter energy DeltaE RMS-Dens Diis-err time
  3302. ---------------- ----- ----------------- --------- --------- --------- ------
  3303. d= 0,ls=0.0,diis 1 -76.4660749984 -8.55D+01 8.86D-05 1.07D-04 81.3
  3304. d= 0,ls=0.0,diis 2 -76.4660869403 -1.19D-05 2.17D-05 8.18D-06 81.9
  3305. d= 0,ls=0.0,diis 3 -76.4660861416 7.99D-07 1.38D-05 1.76D-05 82.5
  3306. d= 0,ls=0.0,diis 4 -76.4660876034 -1.46D-06 1.72D-06 3.58D-07 83.1
  3307. d= 0,ls=0.0,diis 5 -76.4660876323 -2.89D-08 1.05D-07 3.93D-10 83.7
  3308. d= 0,ls=0.0,diis 6 -76.4660876323 -4.32D-11 1.68D-08 2.64D-12 84.3
  3309.  
  3310.  
  3311. Total DFT energy = -76.466087632348
  3312. One electron energy = -122.758816413991
  3313. Coulomb energy = 46.543339701923
  3314. Exchange-Corr. energy = -9.311920541930
  3315. Nuclear repulsion energy = 9.061309621651
  3316.  
  3317. Numeric. integr. density = 10.000000010157
  3318.  
  3319. Total iterative time = 3.6s
  3320.  
  3321.  
  3322.  
  3323. DFT Final Molecular Orbital Analysis
  3324. ------------------------------------
  3325.  
  3326. Vector 1 Occ=2.000000D+00 E=-1.878197D+01
  3327. MO Center= -3.0D-10, 2.0D-13, 1.2D-01, r^2= 1.5D-02
  3328. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3329. ----- ------------ --------------- ----- ------------ ---------------
  3330. 1 0.974024 1 O s
  3331.  
  3332. Vector 2 Occ=2.000000D+00 E=-9.314530D-01
  3333. MO Center= -1.8D-09, 4.6D-11, -8.5D-02, r^2= 5.0D-01
  3334. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3335. ----- ------------ --------------- ----- ------------ ---------------
  3336. 2 0.482371 1 O s 4 0.280569 1 O s
  3337.  
  3338. Vector 3 Occ=2.000000D+00 E=-4.828553D-01
  3339. MO Center= 2.3D-09, -2.8D-11, -9.7D-02, r^2= 7.8D-01
  3340. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3341. ----- ------------ --------------- ----- ------------ ---------------
  3342. 9 0.325425 1 O px 6 0.301140 1 O px
  3343. 48 0.225898 2 H s 71 -0.225898 3 H s
  3344.  
  3345. Vector 4 Occ=2.000000D+00 E=-3.477059D-01
  3346. MO Center= -1.0D-10, -3.8D-10, 1.8D-01, r^2= 7.5D-01
  3347. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3348. ----- ------------ --------------- ----- ------------ ---------------
  3349. 11 0.358928 1 O pz 4 0.345906 1 O s
  3350. 8 0.319709 1 O pz 14 0.205273 1 O pz
  3351. 2 0.201031 1 O s 48 -0.175787 2 H s
  3352. 71 -0.175787 3 H s
  3353.  
  3354. Vector 5 Occ=2.000000D+00 E=-2.696351D-01
  3355. MO Center= -4.8D-10, -7.0D-11, 7.3D-02, r^2= 7.2D-01
  3356. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3357. ----- ------------ --------------- ----- ------------ ---------------
  3358. 10 0.428249 1 O py 7 0.365077 1 O py
  3359. 13 0.324430 1 O py
  3360.  
  3361. Vector 6 Occ=0.000000D+00 E=-3.245656D-02
  3362. MO Center= 2.2D-08, 2.2D-09, -7.8D-01, r^2= 7.2D+00
  3363. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3364. ----- ------------ --------------- ----- ------------ ---------------
  3365. 5 0.477751 1 O s 50 -0.462213 2 H s
  3366. 73 -0.462213 3 H s 4 0.364770 1 O s
  3367. 49 -0.352243 2 H s 72 -0.352242 3 H s
  3368. 14 -0.192618 1 O pz 2 0.150726 1 O s
  3369.  
  3370. Vector 7 Occ=0.000000D+00 E= 1.511567D-02
  3371. MO Center= -6.1D-08, 2.4D-10, -7.7D-01, r^2= 1.5D+01
  3372. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3373. ----- ------------ --------------- ----- ------------ ---------------
  3374. 50 -2.639094 2 H s 73 2.639094 3 H s
  3375. 49 -0.805832 2 H s 72 0.805832 3 H s
  3376. 15 0.644484 1 O px 12 0.341063 1 O px
  3377. 48 -0.158751 2 H s 71 0.158751 3 H s
  3378.  
  3379. Vector 8 Occ=0.000000D+00 E= 6.589044D-02
  3380. MO Center= 2.5D-07, 2.7D-09, -7.0D-02, r^2= 1.4D+01
  3381. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3382. ----- ------------ --------------- ----- ------------ ---------------
  3383. 5 5.381583 1 O s 49 -2.120499 2 H s
  3384. 72 -2.120498 3 H s 4 1.363685 1 O s
  3385. 17 -1.133513 1 O pz 50 -1.021645 2 H s
  3386. 73 -1.021645 3 H s 57 0.681044 2 H px
  3387. 80 -0.681044 3 H px 59 -0.546657 2 H pz
  3388.  
  3389. Vector 9 Occ=0.000000D+00 E= 9.424099D-02
  3390. MO Center= 3.6D-09, -5.5D-09, 3.5D-01, r^2= 7.1D+00
  3391. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3392. ----- ------------ --------------- ----- ------------ ---------------
  3393. 16 1.490832 1 O py 58 -0.306624 2 H py
  3394. 81 -0.306624 3 H py
  3395.  
  3396. Vector 10 Occ=0.000000D+00 E= 9.900618D-02
  3397. MO Center= -3.0D-07, 7.1D-09, 1.6D-01, r^2= 8.2D+00
  3398. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3399. ----- ------------ --------------- ----- ------------ ---------------
  3400. 17 1.458219 1 O pz 49 0.565393 2 H s
  3401. 72 0.565391 3 H s 50 -0.363245 2 H s
  3402. 73 -0.363246 3 H s 59 -0.310295 2 H pz
  3403. 82 -0.310295 3 H pz 5 0.288234 1 O s
  3404. 57 0.284575 2 H px 80 -0.284575 3 H px
  3405.  
  3406. Vector 11 Occ=0.000000D+00 E= 1.006990D-01
  3407. MO Center= 1.1D-07, 1.8D-10, -8.2D-01, r^2= 1.1D+01
  3408. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3409. ----- ------------ --------------- ----- ------------ ---------------
  3410. 50 2.901587 2 H s 73 -2.901587 3 H s
  3411. 49 2.121984 2 H s 72 -2.121984 3 H s
  3412. 15 -1.547994 1 O px 57 -0.927181 2 H px
  3413. 80 -0.927181 3 H px 59 0.911924 2 H pz
  3414. 82 -0.911924 3 H pz 12 -0.540370 1 O px
  3415.  
  3416. Vector 12 Occ=0.000000D+00 E= 1.476263D-01
  3417. MO Center= 9.2D-08, 1.6D-09, 6.4D-01, r^2= 8.8D+00
  3418. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3419. ----- ------------ --------------- ----- ------------ ---------------
  3420. 15 3.209206 1 O px 49 -2.839177 2 H s
  3421. 72 2.839177 3 H s 50 -2.165322 2 H s
  3422. 73 2.165322 3 H s 12 1.384445 1 O px
  3423. 48 -0.935919 2 H s 71 0.935919 3 H s
  3424. 31 0.576688 1 O d 1
  3425.  
  3426. Vector 13 Occ=0.000000D+00 E= 1.681924D-01
  3427. MO Center= 1.3D-07, -1.5D-09, -1.9D-01, r^2= 6.2D+00
  3428. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3429. ----- ------------ --------------- ----- ------------ ---------------
  3430. 5 3.367760 1 O s 49 -1.616488 2 H s
  3431. 72 -1.616489 3 H s 59 -0.988494 2 H pz
  3432. 82 -0.988494 3 H pz 57 -0.622212 2 H px
  3433. 80 0.622212 3 H px 17 0.469713 1 O pz
  3434. 4 0.425781 1 O s 30 -0.427172 1 O d 0
  3435.  
  3436. Vector 14 Occ=0.000000D+00 E= 1.912430D-01
  3437. MO Center= 1.4D-08, -1.8D-09, -5.1D-01, r^2= 5.9D+00
  3438. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3439. ----- ------------ --------------- ----- ------------ ---------------
  3440. 58 1.585242 2 H py 81 -1.585242 3 H py
  3441. 28 -0.469545 1 O d -2 55 0.229766 2 H py
  3442. 78 -0.229766 3 H py 65 -0.185143 2 H d -2
  3443. 88 -0.185143 3 H d -2 66 0.167319 2 H d -1
  3444. 89 -0.167319 3 H d -1
  3445.  
  3446. Vector 15 Occ=0.000000D+00 E= 2.134186D-01
  3447. MO Center= -1.7D-08, -5.6D-09, -2.7D-01, r^2= 6.4D+00
  3448. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3449. ----- ------------ --------------- ----- ------------ ---------------
  3450. 16 1.979118 1 O py 58 -1.717255 2 H py
  3451. 81 -1.717255 3 H py 13 1.484924 1 O py
  3452. 29 -0.396450 1 O d -1 55 -0.271560 2 H py
  3453. 78 -0.271560 3 H py 65 0.245474 2 H d -2
  3454. 88 -0.245474 3 H d -2
  3455.  
  3456. Vector 16 Occ=0.000000D+00 E= 2.154064D-01
  3457. MO Center= -1.4D-07, 9.2D-10, 2.3D-01, r^2= 6.8D+00
  3458. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3459. ----- ------------ --------------- ----- ------------ ---------------
  3460. 5 7.599866 1 O s 49 -3.860412 2 H s
  3461. 72 -3.860409 3 H s 17 -2.510010 1 O pz
  3462. 14 -1.999753 1 O pz 4 1.470895 1 O s
  3463. 48 -1.081948 2 H s 71 -1.081947 3 H s
  3464. 59 0.619469 2 H pz 82 0.619471 3 H pz
  3465.  
  3466. Vector 17 Occ=0.000000D+00 E= 3.080932D-01
  3467. MO Center= -2.2D-06, -7.3D-11, -3.0D-01, r^2= 8.0D+00
  3468. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3469. ----- ------------ --------------- ----- ------------ ---------------
  3470. 57 4.078617 2 H px 80 4.078638 3 H px
  3471. 15 -3.395112 1 O px 49 -3.292449 2 H s
  3472. 72 3.292497 3 H s 59 1.750130 2 H pz
  3473. 82 -1.750112 3 H pz 12 -1.184533 1 O px
  3474. 50 0.814145 2 H s 73 -0.814138 3 H s
  3475.  
  3476. Vector 18 Occ=0.000000D+00 E= 3.127172D-01
  3477. MO Center= 3.5D-06, 2.9D-10, -8.2D-01, r^2= 8.0D+00
  3478. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3479. ----- ------------ --------------- ----- ------------ ---------------
  3480. 5 8.721375 1 O s 49 -4.883765 2 H s
  3481. 72 -4.883727 3 H s 4 4.128398 1 O s
  3482. 57 2.078890 2 H px 80 -2.078848 3 H px
  3483. 59 -1.799527 2 H pz 82 -1.799542 3 H pz
  3484. 50 -0.752421 2 H s 73 -0.752427 3 H s
  3485.  
  3486. Vector 19 Occ=0.000000D+00 E= 3.245879D-01
  3487. MO Center= -1.3D-06, 5.9D-10, -9.2D-01, r^2= 7.3D+00
  3488. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3489. ----- ------------ --------------- ----- ------------ ---------------
  3490. 49 -7.791530 2 H s 72 7.791534 3 H s
  3491. 57 2.966445 2 H px 80 2.966447 3 H px
  3492. 59 -2.181728 2 H pz 82 2.181730 3 H pz
  3493. 50 -2.022944 2 H s 73 2.022945 3 H s
  3494. 15 1.976988 1 O px 12 1.663721 1 O px
  3495.  
  3496. Vector 20 Occ=0.000000D+00 E= 4.551516D-01
  3497. MO Center= 2.5D-07, 7.2D-10, 2.2D-01, r^2= 6.2D+00
  3498. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3499. ----- ------------ --------------- ----- ------------ ---------------
  3500. 49 -9.737082 2 H s 72 9.737083 3 H s
  3501. 12 3.607933 1 O px 15 3.024516 1 O px
  3502. 57 2.487402 2 H px 80 2.487402 3 H px
  3503. 31 1.948971 1 O d 1 48 -1.904916 2 H s
  3504. 71 1.904916 3 H s 50 -1.505867 2 H s
  3505.  
  3506. Vector 21 Occ=0.000000D+00 E= 4.956109D-01
  3507. MO Center= -1.2D-07, 3.3D-11, -6.4D-01, r^2= 4.1D+00
  3508. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3509. ----- ------------ --------------- ----- ------------ ---------------
  3510. 5 6.877168 1 O s 49 -4.388637 2 H s
  3511. 72 -4.388633 3 H s 4 1.541558 1 O s
  3512. 32 1.197919 1 O d 2 59 -1.118764 2 H pz
  3513. 82 -1.118764 3 H pz 17 -0.926064 1 O pz
  3514. 30 -0.906575 1 O d 0 14 0.883227 1 O pz
  3515.  
  3516. Vector 22 Occ=0.000000D+00 E= 5.446723D-01
  3517. MO Center= -8.1D-08, 6.3D-10, 2.9D-01, r^2= 4.2D+00
  3518. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3519. ----- ------------ --------------- ----- ------------ ---------------
  3520. 5 3.206600 1 O s 49 -2.032976 2 H s
  3521. 72 -2.032977 3 H s 14 -1.969310 1 O pz
  3522. 17 -1.900855 1 O pz 30 1.615461 1 O d 0
  3523. 4 1.011736 1 O s 59 1.001250 2 H pz
  3524. 82 1.001250 3 H pz 57 0.619761 2 H px
  3525.  
  3526.  
  3527. center of mass
  3528. --------------
  3529. x = 0.00000000 y = 0.00000000 z = 0.10009566
  3530.  
  3531. moments of inertia (a.u.)
  3532. ------------------
  3533. 2.302029871652 0.000000000000 0.000000014169
  3534. 0.000000000000 6.503815481728 0.000000000000
  3535. 0.000000014169 0.000000000000 4.201785610076
  3536.  
  3537. Multipole analysis of the density
  3538. ---------------------------------
  3539.  
  3540. L x y z total alpha beta nuclear
  3541. - - - - ----- ----- ---- -------
  3542. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  3543.  
  3544. 1 1 0 0 0.000000 0.000000 0.000000 0.000000
  3545. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  3546. 1 0 0 1 -0.713807 -0.357931 -0.357931 0.002054
  3547.  
  3548. 2 2 0 0 -3.379424 -3.774293 -3.774293 4.169162
  3549. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  3550. 2 1 0 1 0.000000 0.000000 0.000000 0.000000
  3551. 2 0 2 0 -5.847335 -2.923667 -2.923667 0.000000
  3552. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  3553. 2 0 0 2 -4.839239 -3.448420 -3.448420 2.057602
  3554.  
  3555. Entering AOResponse driver routine
  3556.  
  3557.  
  3558. --------------------------------------------------------------------------------
  3559.  
  3560. ****************
  3561. *** RESPONSE ***
  3562. ****************
  3563.  
  3564. Response module for NWChem and dynamic CPKS solver
  3565. developed by J. Autschbach and coworkers, SUNY Buffalo
  3566. The methodology used in this program is described in
  3567. J. Chem. Phys. 123 (2005), 114103
  3568. J. Chem. Phys. 122 (2005), 224115
  3569. J. Chem. Phys. 122 (2005), 074105
  3570. Comp. Lett. 3 (2007), 131-150 (contact JA for a copy)
  3571. Please cite this work in publications based on results
  3572. obtained with this code. Thank you!
  3573.  
  3574.  
  3575. -----------------------------------------------
  3576. Solving response equations for perturbing field
  3577. -----------------------------------------------
  3578.  
  3579. number of frequencies: 1
  3580. frequency in a.u.: 0.8855900E-01
  3581. Perturbing field: electric
  3582. Using Dipole Length Gauge
  3583.  
  3584. Applying DAMPING constant of 0.007000 a.u.
  3585.  
  3586. Performing order 1 CPKS
  3587. with frequency omega = 0.8855900E-01 a.u.
  3588.  
  3589.  
  3590. NWChem Dynamic CPHF Module
  3591. --------------------------
  3592.  
  3593.  
  3594. scftype = RHF
  3595. nclosed = 5
  3596. nopen = 0
  3597. variables = 1740
  3598. num. vecs = 3
  3599. tolerance = 1.0D-04
  3600. max. iter = 50
  3601.  
  3602.  
  3603.  
  3604. Iterative solution of linear equations
  3605. No. of variables 1740
  3606. No. of equations 3
  3607. Maximum subspace 30
  3608. Convergence 1.0D-04
  3609. Start time 90.2
  3610.  
  3611.  
  3612. iter nsub residual time
  3613. ---- ------ -------- ---------
  3614. 1 3 2.14D+00 93.7
  3615. 2 6 1.86D+00 97.2
  3616. 3 9 1.59D-01 100.8
  3617. 4 12 3.16D-02 104.3
  3618. 5 15 2.22D-02 107.8
  3619. 6 18 3.37D-04 111.3
  3620. 7 21 5.03D-05 114.9
  3621. Electric Dipole Response Matrix (nonzero elements):
  3622.  
  3623. 1 2 3
  3624. 1 11.0364 0.0000 0.0000
  3625. 2 0.0000 10.7148 0.0000
  3626. 3 0.0000 0.0000 10.7400
  3627.  
  3628. DFT Linear Response polarizability / au
  3629. Frequency = 0.0885590 / au
  3630. Wavelength = 514.4971488 / nm
  3631. X Y Z
  3632. -----------------------------------------------
  3633. X 11.0363918 0.0000000 0.0000000
  3634. Y 0.0000000 10.7148457 0.0000000
  3635. Z 0.0000000 0.0000000 10.7399896
  3636. -----------------------------------------------
  3637. Eigenvalues = 11.0363918 10.7399896 10.7148457
  3638. Isotropic = 10.8304090
  3639. Anisotropic = 0.3097405
  3640. -----------------------------------------------
  3641.  
  3642. Imaginary part:
  3643.  
  3644. 1 2 3
  3645. 1 0.1215 0.0000 0.0000
  3646. 2 0.0000 0.1910 0.0000
  3647. 3 0.0000 0.0000 0.1408
  3648.  
  3649. average: 10.8304090235569 + I 0.151116232691837
  3650.  
  3651. Magnetic Dipole Response Matrix (nonzero elements):
  3652. Optical rotation tensor Beta
  3653.  
  3654. 1 2 3
  3655. 1 0.0000 0.4213 0.0000
  3656. 2 0.7469 0.0000 0.0000
  3657. 3 0.0000 0.0000 0.0000
  3658.  
  3659. Imaginary part:
  3660.  
  3661. 1 2 3
  3662. 1 0.0000 0.0152 0.0000
  3663. 2 0.0555 0.0000 0.0000
  3664. 3 0.0000 0.0000 0.0000
  3665. average: -8.983675961984844E-011 + I -4.848677293507419E-012
  3666.  
  3667. Exiting AOResponse driver routine
  3668. Stepsize : 1.040753822039548E-002
  3669.  
  3670. 1591.50 REAL 0.834877
  3671.  
  3672.  
  3673. 1591.50 IMAGINARY 0.000545
  3674.  
  3675.  
  3676. 1591.50 TOTAL 0.835422
  3677.  
  3678. NWChem Property Module
  3679. ----------------------
  3680.  
  3681.  
  3682. TDDFT h2o BP86/aug-cc-pVTZ
  3683.  
  3684.  
  3685. NWChem DFT Module
  3686. -----------------
  3687.  
  3688.  
  3689. TDDFT h2o BP86/aug-cc-pVTZ
  3690.  
  3691.  
  3692. Caching 1-el integrals
  3693.  
  3694. General Information
  3695. -------------------
  3696. SCF calculation type: DFT
  3697. Wavefunction type: closed shell.
  3698. No. of atoms : 3
  3699. No. of electrons : 10
  3700. Alpha electrons : 5
  3701. Beta electrons : 5
  3702. Charge : 0
  3703. Spin multiplicity: 1
  3704. Use of symmetry is: off; symmetry adaption is: off
  3705. Maximum number of iterations: 30
  3706. This is a Direct SCF calculation.
  3707. AO basis - number of functions: 92
  3708. number of shells: 32
  3709. Convergence on energy requested: 1.00D-08
  3710. Convergence on density requested: 1.00D-05
  3711. Convergence on gradient requested: 5.00D-04
  3712.  
  3713. XC Information
  3714. --------------
  3715. Becke 1988 Exchange Functional 1.000
  3716. Perdew 1981 Correlation Functional 1.000 local
  3717. Perdew 1986 Correlation Functional 1.000 non-local
  3718.  
  3719. Grid Information
  3720. ----------------
  3721. Grid used for XC integration: fine
  3722. Radial quadrature: Mura-Knowles
  3723. Angular quadrature: Lebedev.
  3724. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  3725. --- ---------- --------- --------- ---------
  3726. O 0.60 70 10.0 590
  3727. H 0.35 60 13.0 590
  3728. Grid pruning is: on
  3729. Number of quadrature shells: 190
  3730. Spatial weights used: Erf1
  3731.  
  3732. Convergence Information
  3733. -----------------------
  3734. Convergence aids based upon iterative change in
  3735. total energy or number of iterations.
  3736. Levelshifting, if invoked, occurs when the
  3737. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  3738. DIIS, if invoked, will attempt to extrapolate
  3739. using up to (NFOCK): 10 stored Fock matrices.
  3740.  
  3741. Damping( 0%) Levelshifting(0.0) DIIS
  3742. --------------- ------------------- ---------------
  3743. dE on: start N/A start
  3744. dE off: 2 iters N/A 30 iters
  3745.  
  3746.  
  3747. Screening Tolerance Information
  3748. -------------------------------
  3749. Density screening/tol_rho: 1.00D-11
  3750. AO Gaussian exp screening on grid/accAOfunc: 18
  3751. CD Gaussian exp screening on grid/accCDfunc: 20
  3752. XC Gaussian exp screening on grid/accXCfunc: 20
  3753. Schwarz screening/accCoul: 1.00D-09
  3754.  
  3755.  
  3756. Loading old vectors from job with title :
  3757.  
  3758. TDDFT h2o BP86/aug-cc-pVTZ
  3759.  
  3760. Time after variat. SCF: 109.5
  3761. Time prior to 1st pass: 109.5
  3762.  
  3763. Grid_pts file = ./h2o_raman_3.gridpts.0
  3764. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  3765. Max. records in memory = 12 Max. recs in file = 212783
  3766.  
  3767.  
  3768. Memory utilization after 1st SCF pass:
  3769. Heap Space remaining (MW): 12.96 12956396
  3770. Stack Space remaining (MW): 13.11 13106484
  3771.  
  3772. convergence iter energy DeltaE RMS-Dens Diis-err time
  3773. ---------------- ----- ----------------- --------- --------- --------- ------
  3774. d= 0,ls=0.0,diis 1 -76.4660590342 -8.55D+01 8.74D-05 1.03D-04 110.1
  3775. d= 0,ls=0.0,diis 2 -76.4660630776 -4.04D-06 3.95D-05 4.93D-05 110.7
  3776. d= 0,ls=0.0,diis 3 -76.4660636789 -6.01D-07 1.99D-05 4.30D-05 111.3
  3777. d= 0,ls=0.0,diis 4 -76.4660672312 -3.55D-06 1.07D-06 8.15D-08 111.9
  3778. d= 0,ls=0.0,diis 5 -76.4660672386 -7.39D-09 1.42D-07 1.78D-09 112.5
  3779.  
  3780.  
  3781. Total DFT energy = -76.466067238633
  3782. One electron energy = -122.699712497652
  3783. Coulomb energy = 46.514738415049
  3784. Exchange-Corr. energy = -9.308565636068
  3785. Nuclear repulsion energy = 9.027472480039
  3786.  
  3787. Numeric. integr. density = 10.000000023249
  3788.  
  3789. Total iterative time = 3.0s
  3790.  
  3791.  
  3792.  
  3793. DFT Final Molecular Orbital Analysis
  3794. ------------------------------------
  3795.  
  3796. Vector 1 Occ=2.000000D+00 E=-1.878236D+01
  3797. MO Center= 1.5D-09, 2.0D-13, 1.2D-01, r^2= 1.5D-02
  3798. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3799. ----- ------------ --------------- ----- ------------ ---------------
  3800. 1 0.973940 1 O s
  3801.  
  3802. Vector 2 Occ=2.000000D+00 E=-9.297150D-01
  3803. MO Center= 1.4D-08, 4.5D-11, -8.3D-02, r^2= 5.0D-01
  3804. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3805. ----- ------------ --------------- ----- ------------ ---------------
  3806. 2 0.483050 1 O s 4 0.282633 1 O s
  3807.  
  3808. Vector 3 Occ=2.000000D+00 E=-4.824867D-01
  3809. MO Center= -1.9D-08, -2.8D-11, -9.7D-02, r^2= 7.9D-01
  3810. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3811. ----- ------------ --------------- ----- ------------ ---------------
  3812. 9 0.325655 1 O px 6 0.300689 1 O px
  3813. 48 0.224764 2 H s 71 -0.224764 3 H s
  3814.  
  3815. Vector 4 Occ=2.000000D+00 E=-3.466572D-01
  3816. MO Center= -3.3D-09, -3.8D-10, 1.8D-01, r^2= 7.6D-01
  3817. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3818. ----- ------------ --------------- ----- ------------ ---------------
  3819. 11 0.359396 1 O pz 4 0.344066 1 O s
  3820. 8 0.319865 1 O pz 14 0.206641 1 O pz
  3821. 2 0.199838 1 O s 48 -0.175242 2 H s
  3822. 71 -0.175242 3 H s
  3823.  
  3824. Vector 5 Occ=2.000000D+00 E=-2.692823D-01
  3825. MO Center= 2.1D-09, -7.1D-11, 7.3D-02, r^2= 7.2D-01
  3826. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3827. ----- ------------ --------------- ----- ------------ ---------------
  3828. 10 0.428318 1 O py 7 0.365110 1 O py
  3829. 13 0.324945 1 O py
  3830.  
  3831. Vector 6 Occ=0.000000D+00 E=-3.282411D-02
  3832. MO Center= -9.5D-08, 2.1D-09, -7.7D-01, r^2= 7.2D+00
  3833. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3834. ----- ------------ --------------- ----- ------------ ---------------
  3835. 5 0.472480 1 O s 50 -0.459339 2 H s
  3836. 73 -0.459339 3 H s 4 0.363837 1 O s
  3837. 49 -0.352294 2 H s 72 -0.352294 3 H s
  3838. 14 -0.192354 1 O pz 2 0.151762 1 O s
  3839.  
  3840. Vector 7 Occ=0.000000D+00 E= 1.486863D-02
  3841. MO Center= 1.6D-07, 2.4D-10, -7.7D-01, r^2= 1.4D+01
  3842. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3843. ----- ------------ --------------- ----- ------------ ---------------
  3844. 50 2.612785 2 H s 73 -2.612784 3 H s
  3845. 49 0.797644 2 H s 72 -0.797644 3 H s
  3846. 15 -0.641757 1 O px 12 -0.340145 1 O px
  3847. 48 0.158073 2 H s 71 -0.158073 3 H s
  3848.  
  3849. Vector 8 Occ=0.000000D+00 E= 6.560367D-02
  3850. MO Center= -3.7D-07, 2.7D-09, -7.6D-02, r^2= 1.4D+01
  3851. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3852. ----- ------------ --------------- ----- ------------ ---------------
  3853. 5 5.361109 1 O s 49 -2.105246 2 H s
  3854. 72 -2.105246 3 H s 4 1.356311 1 O s
  3855. 17 -1.120185 1 O pz 50 -1.024270 2 H s
  3856. 73 -1.024270 3 H s 57 0.687048 2 H px
  3857. 80 -0.687048 3 H px 59 -0.543301 2 H pz
  3858.  
  3859. Vector 9 Occ=0.000000D+00 E= 9.425703D-02
  3860. MO Center= -1.8D-08, -5.9D-09, 3.5D-01, r^2= 7.1D+00
  3861. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3862. ----- ------------ --------------- ----- ------------ ---------------
  3863. 16 1.489326 1 O py 58 -0.305364 2 H py
  3864. 81 -0.305364 3 H py
  3865.  
  3866. Vector 10 Occ=0.000000D+00 E= 9.868887D-02
  3867. MO Center= -2.0D-06, 7.6D-09, 1.6D-01, r^2= 8.1D+00
  3868. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3869. ----- ------------ --------------- ----- ------------ ---------------
  3870. 17 1.468496 1 O pz 49 0.602168 2 H s
  3871. 72 0.602160 3 H s 50 -0.352186 2 H s
  3872. 73 -0.352196 3 H s 59 -0.298160 2 H pz
  3873. 82 -0.298163 3 H pz 57 0.273787 2 H px
  3874. 80 -0.273790 3 H px 4 0.245488 1 O s
  3875.  
  3876. Vector 11 Occ=0.000000D+00 E= 9.990159D-02
  3877. MO Center= 2.3D-06, 1.8D-10, -8.2D-01, r^2= 1.1D+01
  3878. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3879. ----- ------------ --------------- ----- ------------ ---------------
  3880. 50 2.881754 2 H s 73 -2.881753 3 H s
  3881. 49 2.074797 2 H s 72 -2.074798 3 H s
  3882. 15 -1.535126 1 O px 57 -0.916491 2 H px
  3883. 80 -0.916490 3 H px 59 0.901497 2 H pz
  3884. 82 -0.901496 3 H pz 12 -0.533037 1 O px
  3885.  
  3886. Vector 12 Occ=0.000000D+00 E= 1.475832D-01
  3887. MO Center= -4.0D-08, 1.7D-09, 6.4D-01, r^2= 8.8D+00
  3888. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3889. ----- ------------ --------------- ----- ------------ ---------------
  3890. 15 3.213223 1 O px 49 -2.851164 2 H s
  3891. 72 2.851164 3 H s 50 -2.161405 2 H s
  3892. 73 2.161405 3 H s 12 1.380977 1 O px
  3893. 48 -0.932200 2 H s 71 0.932200 3 H s
  3894. 31 0.575175 1 O d 1
  3895.  
  3896. Vector 13 Occ=0.000000D+00 E= 1.677140D-01
  3897. MO Center= 4.2D-08, -1.6D-09, -1.8D-01, r^2= 6.3D+00
  3898. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3899. ----- ------------ --------------- ----- ------------ ---------------
  3900. 5 3.441169 1 O s 49 -1.642382 2 H s
  3901. 72 -1.642382 3 H s 59 -0.988851 2 H pz
  3902. 82 -0.988851 3 H pz 57 -0.603966 2 H px
  3903. 80 0.603965 3 H px 17 0.459643 1 O pz
  3904. 4 0.436494 1 O s 30 -0.423487 1 O d 0
  3905.  
  3906. Vector 14 Occ=0.000000D+00 E= 1.909067D-01
  3907. MO Center= -5.0D-08, -1.8D-09, -5.1D-01, r^2= 5.9D+00
  3908. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3909. ----- ------------ --------------- ----- ------------ ---------------
  3910. 58 -1.575048 2 H py 81 1.575048 3 H py
  3911. 28 0.469429 1 O d -2 55 -0.227376 2 H py
  3912. 78 0.227376 3 H py 65 0.184073 2 H d -2
  3913. 88 0.184073 3 H d -2 66 -0.166287 2 H d -1
  3914. 89 0.166287 3 H d -1
  3915.  
  3916. Vector 15 Occ=0.000000D+00 E= 2.136239D-01
  3917. MO Center= 4.3D-08, -6.2D-09, -2.7D-01, r^2= 6.4D+00
  3918. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3919. ----- ------------ --------------- ----- ------------ ---------------
  3920. 16 1.980112 1 O py 58 -1.716391 2 H py
  3921. 81 -1.716391 3 H py 13 1.474192 1 O py
  3922. 29 -0.393664 1 O d -1 55 -0.267900 2 H py
  3923. 78 -0.267900 3 H py 65 0.245788 2 H d -2
  3924. 88 -0.245788 3 H d -2
  3925.  
  3926. Vector 16 Occ=0.000000D+00 E= 2.154101D-01
  3927. MO Center= 2.1D-09, 1.5D-09, 2.4D-01, r^2= 6.8D+00
  3928. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3929. ----- ------------ --------------- ----- ------------ ---------------
  3930. 5 7.595202 1 O s 49 -3.859559 2 H s
  3931. 72 -3.859559 3 H s 17 -2.512168 1 O pz
  3932. 14 -1.990548 1 O pz 4 1.466831 1 O s
  3933. 48 -1.067113 2 H s 71 -1.067113 3 H s
  3934. 59 0.622426 2 H pz 82 0.622426 3 H pz
  3935.  
  3936. Vector 17 Occ=0.000000D+00 E= 3.077187D-01
  3937. MO Center= -2.0D-07, -7.2D-11, -3.1D-01, r^2= 8.0D+00
  3938. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3939. ----- ------------ --------------- ----- ------------ ---------------
  3940. 57 3.998121 2 H px 80 3.998123 3 H px
  3941. 15 -3.406526 1 O px 49 -3.095192 2 H s
  3942. 72 3.095196 3 H s 59 1.753364 2 H pz
  3943. 82 -1.753363 3 H pz 12 -1.192378 1 O px
  3944. 50 0.824266 2 H s 73 -0.824265 3 H s
  3945.  
  3946. Vector 18 Occ=0.000000D+00 E= 3.119028D-01
  3947. MO Center= -2.2D-06, 2.8D-10, -8.2D-01, r^2= 8.0D+00
  3948. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3949. ----- ------------ --------------- ----- ------------ ---------------
  3950. 5 8.655829 1 O s 49 -4.839445 2 H s
  3951. 72 -4.839455 3 H s 4 4.120182 1 O s
  3952. 57 2.083480 2 H px 80 -2.083482 3 H px
  3953. 59 -1.787812 2 H pz 82 -1.787817 3 H pz
  3954. 50 -0.750660 2 H s 73 -0.750664 3 H s
  3955.  
  3956. Vector 19 Occ=0.000000D+00 E= 3.237056D-01
  3957. MO Center= 2.3D-06, 5.8D-10, -9.1D-01, r^2= 7.4D+00
  3958. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3959. ----- ------------ --------------- ----- ------------ ---------------
  3960. 49 7.704376 2 H s 72 -7.704368 3 H s
  3961. 57 -2.976201 2 H px 80 -2.976198 3 H px
  3962. 59 2.150963 2 H pz 82 -2.150960 3 H pz
  3963. 50 2.005826 2 H s 73 -2.005824 3 H s
  3964. 15 -1.947015 1 O px 12 -1.650181 1 O px
  3965.  
  3966. Vector 20 Occ=0.000000D+00 E= 4.553521D-01
  3967. MO Center= -2.6D-09, 7.2D-10, 2.2D-01, r^2= 6.2D+00
  3968. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3969. ----- ------------ --------------- ----- ------------ ---------------
  3970. 49 -9.636232 2 H s 72 9.636232 3 H s
  3971. 12 3.599100 1 O px 15 3.036050 1 O px
  3972. 57 2.463404 2 H px 80 2.463404 3 H px
  3973. 31 1.944850 1 O d 1 48 -1.887588 2 H s
  3974. 71 1.887588 3 H s 50 -1.499589 2 H s
  3975.  
  3976. Vector 21 Occ=0.000000D+00 E= 4.946298D-01
  3977. MO Center= -2.7D-08, 2.7D-11, -6.5D-01, r^2= 4.1D+00
  3978. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3979. ----- ------------ --------------- ----- ------------ ---------------
  3980. 5 6.974112 1 O s 49 -4.449492 2 H s
  3981. 72 -4.449492 3 H s 4 1.558069 1 O s
  3982. 32 1.185848 1 O d 2 59 -1.129889 2 H pz
  3983. 82 -1.129889 3 H pz 17 -0.936582 1 O pz
  3984. 30 -0.900654 1 O d 0 14 0.873020 1 O pz
  3985.  
  3986. Vector 22 Occ=0.000000D+00 E= 5.450087D-01
  3987. MO Center= -7.9D-09, 6.3D-10, 2.9D-01, r^2= 4.2D+00
  3988. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3989. ----- ------------ --------------- ----- ------------ ---------------
  3990. 5 3.178057 1 O s 49 -2.017077 2 H s
  3991. 72 -2.017078 3 H s 14 -1.957663 1 O pz
  3992. 17 -1.895047 1 O pz 30 1.610434 1 O d 0
  3993. 4 1.012696 1 O s 59 1.002180 2 H pz
  3994. 82 1.002179 3 H pz 57 0.620051 2 H px
  3995.  
  3996.  
  3997. center of mass
  3998. --------------
  3999. x = 0.00000000 y = 0.00000000 z = 0.10009566
  4000.  
  4001. moments of inertia (a.u.)
  4002. ------------------
  4003. 2.294928247062 0.000000000000 -0.000000111151
  4004. 0.000000000000 6.554085579854 0.000000000000
  4005. -0.000000111151 0.000000000000 4.259157332792
  4006.  
  4007. Multipole analysis of the density
  4008. ---------------------------------
  4009.  
  4010. L x y z total alpha beta nuclear
  4011. - - - - ----- ----- ---- -------
  4012. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  4013.  
  4014. 1 1 0 0 0.000000 0.000000 0.000000 0.000000
  4015. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  4016. 1 0 0 1 -0.711599 -0.357597 -0.357597 0.003596
  4017.  
  4018. 2 2 0 0 -3.360265 -3.793177 -3.793177 4.226088
  4019. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  4020. 2 1 0 1 0.000000 0.000000 0.000000 0.000000
  4021. 2 0 2 0 -5.854192 -2.927096 -2.927096 0.000000
  4022. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  4023. 2 0 0 2 -4.851744 -3.451499 -3.451499 2.051255
  4024.  
  4025. Entering AOResponse driver routine
  4026.  
  4027.  
  4028. --------------------------------------------------------------------------------
  4029.  
  4030. ****************
  4031. *** RESPONSE ***
  4032. ****************
  4033.  
  4034. Response module for NWChem and dynamic CPKS solver
  4035. developed by J. Autschbach and coworkers, SUNY Buffalo
  4036. The methodology used in this program is described in
  4037. J. Chem. Phys. 123 (2005), 114103
  4038. J. Chem. Phys. 122 (2005), 224115
  4039. J. Chem. Phys. 122 (2005), 074105
  4040. Comp. Lett. 3 (2007), 131-150 (contact JA for a copy)
  4041. Please cite this work in publications based on results
  4042. obtained with this code. Thank you!
  4043.  
  4044.  
  4045. -----------------------------------------------
  4046. Solving response equations for perturbing field
  4047. -----------------------------------------------
  4048.  
  4049. number of frequencies: 1
  4050. frequency in a.u.: 0.8855900E-01
  4051. Perturbing field: electric
  4052. Using Dipole Length Gauge
  4053.  
  4054. Applying DAMPING constant of 0.007000 a.u.
  4055.  
  4056. Performing order 1 CPKS
  4057. with frequency omega = 0.8855900E-01 a.u.
  4058.  
  4059.  
  4060. NWChem Dynamic CPHF Module
  4061. --------------------------
  4062.  
  4063.  
  4064. scftype = RHF
  4065. nclosed = 5
  4066. nopen = 0
  4067. variables = 1740
  4068. num. vecs = 3
  4069. tolerance = 1.0D-04
  4070. max. iter = 50
  4071.  
  4072.  
  4073.  
  4074. Iterative solution of linear equations
  4075. No. of variables 1740
  4076. No. of equations 3
  4077. Maximum subspace 30
  4078. Convergence 1.0D-04
  4079. Start time 119.2
  4080.  
  4081.  
  4082. iter nsub residual time
  4083. ---- ------ -------- ---------
  4084. 1 3 2.15D+00 122.7
  4085. 2 6 1.87D+00 126.2
  4086. 3 9 1.60D-01 129.7
  4087. 4 12 3.23D-02 133.3
  4088. 5 15 2.23D-02 136.8
  4089. 6 18 3.41D-04 140.3
  4090. 7 21 5.07D-05 143.8
  4091. Electric Dipole Response Matrix (nonzero elements):
  4092.  
  4093. 1 2 3
  4094. 1 11.1280 0.0000 0.0000
  4095. 2 0.0000 10.7431 0.0000
  4096. 3 0.0000 0.0000 10.7877
  4097.  
  4098. DFT Linear Response polarizability / au
  4099. Frequency = 0.0885590 / au
  4100. Wavelength = 514.4971488 / nm
  4101. X Y Z
  4102. -----------------------------------------------
  4103. X 11.1279545 0.0000000 0.0000002
  4104. Y 0.0000000 10.7430988 0.0000000
  4105. Z 0.0000002 0.0000000 10.7876962
  4106. -----------------------------------------------
  4107. Eigenvalues = 11.1279545 10.7430988 10.7876962
  4108. Isotropic = 10.8862498
  4109. Anisotropic = 0.3646084
  4110. -----------------------------------------------
  4111.  
  4112. Imaginary part:
  4113.  
  4114. 1 2 3
  4115. 1 0.1229 0.0000 0.0000
  4116. 2 0.0000 0.1919 0.0000
  4117. 3 0.0000 0.0000 0.1421
  4118.  
  4119. average: 10.8862498170255 + I 0.152309646039520
  4120.  
  4121. Magnetic Dipole Response Matrix (nonzero elements):
  4122. Optical rotation tensor Beta
  4123.  
  4124. 1 2 3
  4125. 1 0.0000 0.4273 0.0000
  4126. 2 0.7787 0.0000 0.0000
  4127. 3 0.0000 0.0000 0.0000
  4128.  
  4129. Imaginary part:
  4130.  
  4131. 1 2 3
  4132. 1 0.0000 0.0156 0.0000
  4133. 2 0.0580 0.0000 0.0000
  4134. 3 0.0000 0.0000 0.0000
  4135. average: -9.100606895849862E-011 + I -4.914994948451014E-012
  4136.  
  4137. Exiting AOResponse driver routine
  4138. NWChem Property Module
  4139. ----------------------
  4140.  
  4141.  
  4142. TDDFT h2o BP86/aug-cc-pVTZ
  4143.  
  4144.  
  4145. NWChem DFT Module
  4146. -----------------
  4147.  
  4148.  
  4149. TDDFT h2o BP86/aug-cc-pVTZ
  4150.  
  4151.  
  4152. Caching 1-el integrals
  4153.  
  4154. General Information
  4155. -------------------
  4156. SCF calculation type: DFT
  4157. Wavefunction type: closed shell.
  4158. No. of atoms : 3
  4159. No. of electrons : 10
  4160. Alpha electrons : 5
  4161. Beta electrons : 5
  4162. Charge : 0
  4163. Spin multiplicity: 1
  4164. Use of symmetry is: off; symmetry adaption is: off
  4165. Maximum number of iterations: 30
  4166. This is a Direct SCF calculation.
  4167. AO basis - number of functions: 92
  4168. number of shells: 32
  4169. Convergence on energy requested: 1.00D-08
  4170. Convergence on density requested: 1.00D-05
  4171. Convergence on gradient requested: 5.00D-04
  4172.  
  4173. XC Information
  4174. --------------
  4175. Becke 1988 Exchange Functional 1.000
  4176. Perdew 1981 Correlation Functional 1.000 local
  4177. Perdew 1986 Correlation Functional 1.000 non-local
  4178.  
  4179. Grid Information
  4180. ----------------
  4181. Grid used for XC integration: fine
  4182. Radial quadrature: Mura-Knowles
  4183. Angular quadrature: Lebedev.
  4184. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  4185. --- ---------- --------- --------- ---------
  4186. O 0.60 70 10.0 590
  4187. H 0.35 60 13.0 590
  4188. Grid pruning is: on
  4189. Number of quadrature shells: 190
  4190. Spatial weights used: Erf1
  4191.  
  4192. Convergence Information
  4193. -----------------------
  4194. Convergence aids based upon iterative change in
  4195. total energy or number of iterations.
  4196. Levelshifting, if invoked, occurs when the
  4197. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  4198. DIIS, if invoked, will attempt to extrapolate
  4199. using up to (NFOCK): 10 stored Fock matrices.
  4200.  
  4201. Damping( 0%) Levelshifting(0.0) DIIS
  4202. --------------- ------------------- ---------------
  4203. dE on: start N/A start
  4204. dE off: 2 iters N/A 30 iters
  4205.  
  4206.  
  4207. Screening Tolerance Information
  4208. -------------------------------
  4209. Density screening/tol_rho: 1.00D-11
  4210. AO Gaussian exp screening on grid/accAOfunc: 18
  4211. CD Gaussian exp screening on grid/accCDfunc: 20
  4212. XC Gaussian exp screening on grid/accXCfunc: 20
  4213. Schwarz screening/accCoul: 1.00D-09
  4214.  
  4215.  
  4216. Loading old vectors from job with title :
  4217.  
  4218. TDDFT h2o BP86/aug-cc-pVTZ
  4219.  
  4220. Time after variat. SCF: 137.7
  4221. Time prior to 1st pass: 137.7
  4222.  
  4223. Grid_pts file = ./h2o_raman_3.gridpts.0
  4224. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  4225. Max. records in memory = 12 Max. recs in file = 212783
  4226.  
  4227.  
  4228. Memory utilization after 1st SCF pass:
  4229. Heap Space remaining (MW): 12.96 12956396
  4230. Stack Space remaining (MW): 13.11 13106484
  4231.  
  4232. convergence iter energy DeltaE RMS-Dens Diis-err time
  4233. ---------------- ----- ----------------- --------- --------- --------- ------
  4234. d= 0,ls=0.0,diis 1 -76.4660352745 -8.56D+01 1.91D-04 3.88D-04 138.3
  4235. d= 0,ls=0.0,diis 2 -76.4660536580 -1.84D-05 6.97D-05 1.52D-04 138.9
  4236. d= 0,ls=0.0,diis 3 -76.4660545356 -8.78D-07 3.79D-05 1.44D-04 139.5
  4237. d= 0,ls=0.0,diis 4 -76.4660663444 -1.18D-05 3.42D-06 9.69D-07 140.1
  4238. d= 0,ls=0.0,diis 5 -76.4660664315 -8.71D-08 3.12D-07 8.15D-09 140.7
  4239. d= 0,ls=0.0,diis 6 -76.4660664323 -8.02D-10 1.07D-08 6.11D-12 141.3
  4240.  
  4241.  
  4242. Total DFT energy = -76.466066432302
  4243. One electron energy = -122.825891138659
  4244. Coulomb energy = 46.576999995129
  4245. Exchange-Corr. energy = -9.315692439500
  4246. Nuclear repulsion energy = 9.098517150729
  4247.  
  4248. Numeric. integr. density = 9.999999987840
  4249.  
  4250. Total iterative time = 3.6s
  4251.  
  4252.  
  4253.  
  4254. DFT Final Molecular Orbital Analysis
  4255. ------------------------------------
  4256.  
  4257. Vector 1 Occ=2.000000D+00 E=-1.878117D+01
  4258. MO Center= -1.7D-09, 2.0D-13, 1.2D-01, r^2= 1.5D-02
  4259. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4260. ----- ------------ --------------- ----- ------------ ---------------
  4261. 1 0.974126 1 O s
  4262.  
  4263. Vector 2 Occ=2.000000D+00 E=-9.328116D-01
  4264. MO Center= -1.5D-08, 4.6D-11, -8.5D-02, r^2= 5.0D-01
  4265. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4266. ----- ------------ --------------- ----- ------------ ---------------
  4267. 2 0.481996 1 O s 4 0.278712 1 O s
  4268.  
  4269. Vector 3 Occ=2.000000D+00 E=-4.850320D-01
  4270. MO Center= 1.9D-08, -2.8D-11, -9.6D-02, r^2= 7.8D-01
  4271. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4272. ----- ------------ --------------- ----- ------------ ---------------
  4273. 9 0.324585 1 O px 6 0.301349 1 O px
  4274. 48 0.227785 2 H s 71 -0.227785 3 H s
  4275.  
  4276. Vector 4 Occ=2.000000D+00 E=-3.471111D-01
  4277. MO Center= 2.5D-09, -3.8D-10, 1.8D-01, r^2= 7.5D-01
  4278. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4279. ----- ------------ --------------- ----- ------------ ---------------
  4280. 11 0.359461 1 O pz 4 0.346460 1 O s
  4281. 8 0.320269 1 O pz 14 0.205423 1 O pz
  4282. 2 0.200647 1 O s 48 -0.175627 2 H s
  4283. 71 -0.175627 3 H s
  4284.  
  4285. Vector 5 Occ=2.000000D+00 E=-2.698670D-01
  4286. MO Center= -2.5D-09, -6.5D-11, 7.2D-02, r^2= 7.2D-01
  4287. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4288. ----- ------------ --------------- ----- ------------ ---------------
  4289. 10 0.428130 1 O py 7 0.365006 1 O py
  4290. 13 0.323786 1 O py
  4291.  
  4292. Vector 6 Occ=0.000000D+00 E=-3.192599D-02
  4293. MO Center= 1.0D-07, 2.2D-09, -7.7D-01, r^2= 7.3D+00
  4294. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4295. ----- ------------ --------------- ----- ------------ ---------------
  4296. 5 0.490310 1 O s 50 -0.466520 2 H s
  4297. 73 -0.466520 3 H s 4 0.368620 1 O s
  4298. 49 -0.355547 2 H s 72 -0.355547 3 H s
  4299. 14 -0.191102 1 O pz 2 0.150132 1 O s
  4300.  
  4301. Vector 7 Occ=0.000000D+00 E= 1.531706D-02
  4302. MO Center= -1.7D-07, 2.4D-10, -7.6D-01, r^2= 1.5D+01
  4303. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4304. ----- ------------ --------------- ----- ------------ ---------------
  4305. 50 -2.653376 2 H s 73 2.653376 3 H s
  4306. 49 -0.812445 2 H s 72 0.812445 3 H s
  4307. 15 0.649808 1 O px 12 0.343894 1 O px
  4308. 48 -0.159881 2 H s 71 0.159881 3 H s
  4309.  
  4310. Vector 8 Occ=0.000000D+00 E= 6.632493D-02
  4311. MO Center= 3.6D-07, 2.8D-09, -5.7D-02, r^2= 1.4D+01
  4312. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4313. ----- ------------ --------------- ----- ------------ ---------------
  4314. 5 5.420793 1 O s 49 -2.144488 2 H s
  4315. 72 -2.144487 3 H s 4 1.378721 1 O s
  4316. 17 -1.145413 1 O pz 50 -1.020153 2 H s
  4317. 73 -1.020153 3 H s 57 0.684764 2 H px
  4318. 80 -0.684764 3 H px 59 -0.541657 2 H pz
  4319.  
  4320. Vector 9 Occ=0.000000D+00 E= 9.413586D-02
  4321. MO Center= 2.2D-08, -5.4D-09, 3.5D-01, r^2= 7.1D+00
  4322. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4323. ----- ------------ --------------- ----- ------------ ---------------
  4324. 16 1.498961 1 O py 58 -0.313581 2 H py
  4325. 81 -0.313581 3 H py
  4326.  
  4327. Vector 10 Occ=0.000000D+00 E= 9.906081D-02
  4328. MO Center= 1.0D-06, 6.9D-09, 1.6D-01, r^2= 8.2D+00
  4329. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4330. ----- ------------ --------------- ----- ------------ ---------------
  4331. 17 1.451837 1 O pz 49 0.531337 2 H s
  4332. 72 0.531341 3 H s 50 -0.371409 2 H s
  4333. 73 -0.371404 3 H s 5 0.357192 1 O s
  4334. 59 -0.323540 2 H pz 82 -0.323539 3 H pz
  4335. 4 0.294113 1 O s 57 0.293466 2 H px
  4336.  
  4337. Vector 11 Occ=0.000000D+00 E= 1.017117D-01
  4338. MO Center= -1.3D-06, 2.0D-10, -8.2D-01, r^2= 1.1D+01
  4339. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4340. ----- ------------ --------------- ----- ------------ ---------------
  4341. 50 -2.928863 2 H s 73 2.928864 3 H s
  4342. 49 -2.181498 2 H s 72 2.181498 3 H s
  4343. 15 1.597393 1 O px 57 0.932761 2 H px
  4344. 80 0.932762 3 H px 59 -0.921501 2 H pz
  4345. 82 0.921501 3 H pz 12 0.564659 1 O px
  4346.  
  4347. Vector 12 Occ=0.000000D+00 E= 1.479442D-01
  4348. MO Center= 3.1D-08, 1.6D-09, 6.4D-01, r^2= 8.7D+00
  4349. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4350. ----- ------------ --------------- ----- ------------ ---------------
  4351. 15 3.198339 1 O px 49 -2.814055 2 H s
  4352. 72 2.814055 3 H s 50 -2.135815 2 H s
  4353. 73 2.135815 3 H s 12 1.398406 1 O px
  4354. 48 -0.948500 2 H s 71 0.948500 3 H s
  4355. 31 0.583704 1 O d 1
  4356.  
  4357. Vector 13 Occ=0.000000D+00 E= 1.683194D-01
  4358. MO Center= -4.0D-08, -1.5D-09, -1.9D-01, r^2= 6.2D+00
  4359. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4360. ----- ------------ --------------- ----- ------------ ---------------
  4361. 5 3.435579 1 O s 49 -1.652053 2 H s
  4362. 72 -1.652052 3 H s 59 -0.986283 2 H pz
  4363. 82 -0.986283 3 H pz 57 -0.620130 2 H px
  4364. 80 0.620131 3 H px 17 0.456667 1 O pz
  4365. 4 0.448832 1 O s 30 -0.424578 1 O d 0
  4366.  
  4367. Vector 14 Occ=0.000000D+00 E= 1.912512D-01
  4368. MO Center= 4.8D-08, -1.8D-09, -5.0D-01, r^2= 5.9D+00
  4369. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4370. ----- ------------ --------------- ----- ------------ ---------------
  4371. 58 1.589710 2 H py 81 -1.589710 3 H py
  4372. 28 -0.474229 1 O d -2 55 0.233758 2 H py
  4373. 78 -0.233758 3 H py 65 -0.186303 2 H d -2
  4374. 88 -0.186303 3 H d -2 66 0.167836 2 H d -1
  4375. 89 -0.167836 3 H d -1
  4376.  
  4377. Vector 15 Occ=0.000000D+00 E= 2.140946D-01
  4378. MO Center= -4.5D-08, -5.4D-09, -2.7D-01, r^2= 6.4D+00
  4379. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4380. ----- ------------ --------------- ----- ------------ ---------------
  4381. 16 1.988322 1 O py 58 -1.728166 2 H py
  4382. 81 -1.728166 3 H py 13 1.503687 1 O py
  4383. 29 -0.397258 1 O d -1 55 -0.275962 2 H py
  4384. 78 -0.275963 3 H py 65 0.248222 2 H d -2
  4385. 88 -0.248222 3 H d -2
  4386.  
  4387. Vector 16 Occ=0.000000D+00 E= 2.160274D-01
  4388. MO Center= -8.9D-09, 7.7D-10, 2.3D-01, r^2= 6.8D+00
  4389. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4390. ----- ------------ --------------- ----- ------------ ---------------
  4391. 5 7.564013 1 O s 49 -3.847395 2 H s
  4392. 72 -3.847396 3 H s 17 -2.514740 1 O pz
  4393. 14 -2.014303 1 O pz 4 1.481419 1 O s
  4394. 48 -1.089669 2 H s 71 -1.089669 3 H s
  4395. 59 0.646125 2 H pz 82 0.646125 3 H pz
  4396.  
  4397. Vector 17 Occ=0.000000D+00 E= 3.082837D-01
  4398. MO Center= 1.6D-07, -6.9D-11, -3.1D-01, r^2= 8.0D+00
  4399. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4400. ----- ------------ --------------- ----- ------------ ---------------
  4401. 57 4.062859 2 H px 80 4.062858 3 H px
  4402. 15 -3.436123 1 O px 49 -3.223226 2 H s
  4403. 72 3.223223 3 H s 59 1.774024 2 H pz
  4404. 82 -1.774026 3 H pz 12 -1.204967 1 O px
  4405. 50 0.847849 2 H s 73 -0.847850 3 H s
  4406.  
  4407. Vector 18 Occ=0.000000D+00 E= 3.136665D-01
  4408. MO Center= 2.2D-06, 2.8D-10, -8.2D-01, r^2= 8.0D+00
  4409. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4410. ----- ------------ --------------- ----- ------------ ---------------
  4411. 5 8.783157 1 O s 49 -4.927783 2 H s
  4412. 72 -4.927773 3 H s 4 4.156118 1 O s
  4413. 57 2.089325 2 H px 80 -2.089323 3 H px
  4414. 59 -1.794476 2 H pz 82 -1.794471 3 H pz
  4415. 50 -0.753514 2 H s 73 -0.753510 3 H s
  4416.  
  4417. Vector 19 Occ=0.000000D+00 E= 3.259142D-01
  4418. MO Center= -2.3D-06, 5.8D-10, -9.0D-01, r^2= 7.4D+00
  4419. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4420. ----- ------------ --------------- ----- ------------ ---------------
  4421. 49 -7.929873 2 H s 72 7.929881 3 H s
  4422. 57 3.033032 2 H px 80 3.033035 3 H px
  4423. 59 -2.164834 2 H pz 82 2.164837 3 H pz
  4424. 50 -2.024267 2 H s 73 2.024268 3 H s
  4425. 15 1.968237 1 O px 12 1.666110 1 O px
  4426.  
  4427. Vector 20 Occ=0.000000D+00 E= 4.551469D-01
  4428. MO Center= 9.5D-09, 7.1D-10, 2.3D-01, r^2= 6.2D+00
  4429. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4430. ----- ------------ --------------- ----- ------------ ---------------
  4431. 49 9.704769 2 H s 72 -9.704769 3 H s
  4432. 12 -3.657291 1 O px 15 -3.025144 1 O px
  4433. 57 -2.459435 2 H px 80 -2.459434 3 H px
  4434. 31 -1.977066 1 O d 1 48 1.955303 2 H s
  4435. 71 -1.955303 3 H s 50 1.499477 2 H s
  4436.  
  4437. Vector 21 Occ=0.000000D+00 E= 4.954442D-01
  4438. MO Center= 2.3D-08, 3.0D-11, -6.4D-01, r^2= 4.1D+00
  4439. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4440. ----- ------------ --------------- ----- ------------ ---------------
  4441. 5 6.917532 1 O s 49 -4.407506 2 H s
  4442. 72 -4.407506 3 H s 4 1.589217 1 O s
  4443. 32 1.204386 1 O d 2 59 -1.112248 2 H pz
  4444. 82 -1.112248 3 H pz 17 -0.923616 1 O pz
  4445. 30 -0.896764 1 O d 0 14 0.862375 1 O pz
  4446.  
  4447. Vector 22 Occ=0.000000D+00 E= 5.451385D-01
  4448. MO Center= 1.1D-08, 6.4D-10, 2.9D-01, r^2= 4.2D+00
  4449. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4450. ----- ------------ --------------- ----- ------------ ---------------
  4451. 5 3.088843 1 O s 14 -1.952695 1 O pz
  4452. 49 -1.957809 2 H s 72 -1.957808 3 H s
  4453. 17 -1.886780 1 O pz 30 1.609057 1 O d 0
  4454. 59 1.021875 2 H pz 82 1.021875 3 H pz
  4455. 4 0.961423 1 O s 57 0.601513 2 H px
  4456.  
  4457.  
  4458. center of mass
  4459. --------------
  4460. x = 0.00000000 y = 0.00000000 z = 0.10009566
  4461.  
  4462. moments of inertia (a.u.)
  4463. ------------------
  4464. 2.259902844563 0.000000000000 0.000000111940
  4465. 0.000000000000 6.452092099144 0.000000000000
  4466. 0.000000111940 0.000000000000 4.192189254581
  4467.  
  4468. Multipole analysis of the density
  4469. ---------------------------------
  4470.  
  4471. L x y z total alpha beta nuclear
  4472. - - - - ----- ----- ---- -------
  4473. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  4474.  
  4475. 1 1 0 0 0.000000 0.000000 0.000000 0.000000
  4476. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  4477. 1 0 0 1 -0.710774 -0.361005 -0.361005 0.011236
  4478.  
  4479. 2 2 0 0 -3.370678 -3.765159 -3.765159 4.159640
  4480. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  4481. 2 1 0 1 0.000000 0.000000 0.000000 0.000000
  4482. 2 0 2 0 -5.840782 -2.920391 -2.920391 0.000000
  4483. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  4484. 2 0 0 2 -4.848494 -3.434227 -3.434227 2.019960
  4485.  
  4486. Entering AOResponse driver routine
  4487.  
  4488.  
  4489. --------------------------------------------------------------------------------
  4490.  
  4491. ****************
  4492. *** RESPONSE ***
  4493. ****************
  4494.  
  4495. Response module for NWChem and dynamic CPKS solver
  4496. developed by J. Autschbach and coworkers, SUNY Buffalo
  4497. The methodology used in this program is described in
  4498. J. Chem. Phys. 123 (2005), 114103
  4499. J. Chem. Phys. 122 (2005), 224115
  4500. J. Chem. Phys. 122 (2005), 074105
  4501. Comp. Lett. 3 (2007), 131-150 (contact JA for a copy)
  4502. Please cite this work in publications based on results
  4503. obtained with this code. Thank you!
  4504.  
  4505.  
  4506. -----------------------------------------------
  4507. Solving response equations for perturbing field
  4508. -----------------------------------------------
  4509.  
  4510. number of frequencies: 1
  4511. frequency in a.u.: 0.8855900E-01
  4512. Perturbing field: electric
  4513. Using Dipole Length Gauge
  4514.  
  4515. Applying DAMPING constant of 0.007000 a.u.
  4516.  
  4517. Performing order 1 CPKS
  4518. with frequency omega = 0.8855900E-01 a.u.
  4519.  
  4520.  
  4521. NWChem Dynamic CPHF Module
  4522. --------------------------
  4523.  
  4524.  
  4525. scftype = RHF
  4526. nclosed = 5
  4527. nopen = 0
  4528. variables = 1740
  4529. num. vecs = 3
  4530. tolerance = 1.0D-04
  4531. max. iter = 50
  4532.  
  4533.  
  4534.  
  4535. Iterative solution of linear equations
  4536. No. of variables 1740
  4537. No. of equations 3
  4538. Maximum subspace 30
  4539. Convergence 1.0D-04
  4540. Start time 148.8
  4541.  
  4542.  
  4543. iter nsub residual time
  4544. ---- ------ -------- ---------
  4545. 1 3 2.10D+00 152.3
  4546. 2 6 1.84D+00 155.8
  4547. 3 9 1.58D-01 159.4
  4548. 4 12 3.05D-02 162.9
  4549. 5 15 2.21D-02 166.4
  4550. 6 18 3.28D-04 170.0
  4551. 7 21 4.93D-05 173.5
  4552. Electric Dipole Response Matrix (nonzero elements):
  4553.  
  4554. 1 2 3
  4555. 1 10.9610 0.0000 0.0000
  4556. 2 0.0000 10.6871 0.0000
  4557. 3 0.0000 0.0000 10.6787
  4558.  
  4559. DFT Linear Response polarizability / au
  4560. Frequency = 0.0885590 / au
  4561. Wavelength = 514.4971488 / nm
  4562. X Y Z
  4563. -----------------------------------------------
  4564. X 10.9609939 0.0000000 -0.0000002
  4565. Y 0.0000000 10.6870852 0.0000000
  4566. Z -0.0000002 0.0000000 10.6786652
  4567. -----------------------------------------------
  4568. Eigenvalues = 10.9609939 10.6870852 10.6786652
  4569. Isotropic = 10.7755814
  4570. Anisotropic = 0.2782143
  4571. -----------------------------------------------
  4572.  
  4573. Imaginary part:
  4574.  
  4575. 1 2 3
  4576. 1 0.1203 0.0000 0.0000
  4577. 2 0.0000 0.1901 0.0000
  4578. 3 0.0000 0.0000 0.1401
  4579.  
  4580. average: 10.7755814265044 + I 0.150135456673921
  4581.  
  4582. Magnetic Dipole Response Matrix (nonzero elements):
  4583. Optical rotation tensor Beta
  4584.  
  4585. 1 2 3
  4586. 1 0.0000 0.4292 0.0000
  4587. 2 0.7050 0.0000 0.0000
  4588. 3 0.0000 0.0000 0.0000
  4589.  
  4590. Imaginary part:
  4591.  
  4592. 1 2 3
  4593. 1 0.0000 0.0153 0.0000
  4594. 2 0.0527 0.0000 0.0000
  4595. 3 0.0000 0.0000 0.0000
  4596. average: -8.988111141925123E-011 + I -4.882223543594888E-012
  4597.  
  4598. Exiting AOResponse driver routine
  4599. Stepsize : 1.022109685841260E-002
  4600.  
  4601. 3680.21 REAL 115.555700
  4602.  
  4603.  
  4604. 3680.21 IMAGINARY 0.040705
  4605.  
  4606.  
  4607. 3680.21 TOTAL 115.596405
  4608.  
  4609. NWChem Property Module
  4610. ----------------------
  4611.  
  4612.  
  4613. TDDFT h2o BP86/aug-cc-pVTZ
  4614.  
  4615.  
  4616. NWChem DFT Module
  4617. -----------------
  4618.  
  4619.  
  4620. TDDFT h2o BP86/aug-cc-pVTZ
  4621.  
  4622.  
  4623. Caching 1-el integrals
  4624.  
  4625. General Information
  4626. -------------------
  4627. SCF calculation type: DFT
  4628. Wavefunction type: closed shell.
  4629. No. of atoms : 3
  4630. No. of electrons : 10
  4631. Alpha electrons : 5
  4632. Beta electrons : 5
  4633. Charge : 0
  4634. Spin multiplicity: 1
  4635. Use of symmetry is: off; symmetry adaption is: off
  4636. Maximum number of iterations: 30
  4637. This is a Direct SCF calculation.
  4638. AO basis - number of functions: 92
  4639. number of shells: 32
  4640. Convergence on energy requested: 1.00D-08
  4641. Convergence on density requested: 1.00D-05
  4642. Convergence on gradient requested: 5.00D-04
  4643.  
  4644. XC Information
  4645. --------------
  4646. Becke 1988 Exchange Functional 1.000
  4647. Perdew 1981 Correlation Functional 1.000 local
  4648. Perdew 1986 Correlation Functional 1.000 non-local
  4649.  
  4650. Grid Information
  4651. ----------------
  4652. Grid used for XC integration: fine
  4653. Radial quadrature: Mura-Knowles
  4654. Angular quadrature: Lebedev.
  4655. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  4656. --- ---------- --------- --------- ---------
  4657. O 0.60 70 10.0 590
  4658. H 0.35 60 13.0 590
  4659. Grid pruning is: on
  4660. Number of quadrature shells: 190
  4661. Spatial weights used: Erf1
  4662.  
  4663. Convergence Information
  4664. -----------------------
  4665. Convergence aids based upon iterative change in
  4666. total energy or number of iterations.
  4667. Levelshifting, if invoked, occurs when the
  4668. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  4669. DIIS, if invoked, will attempt to extrapolate
  4670. using up to (NFOCK): 10 stored Fock matrices.
  4671.  
  4672. Damping( 0%) Levelshifting(0.0) DIIS
  4673. --------------- ------------------- ---------------
  4674. dE on: start N/A start
  4675. dE off: 2 iters N/A 30 iters
  4676.  
  4677.  
  4678. Screening Tolerance Information
  4679. -------------------------------
  4680. Density screening/tol_rho: 1.00D-11
  4681. AO Gaussian exp screening on grid/accAOfunc: 18
  4682. CD Gaussian exp screening on grid/accCDfunc: 20
  4683. XC Gaussian exp screening on grid/accXCfunc: 20
  4684. Schwarz screening/accCoul: 1.00D-09
  4685.  
  4686.  
  4687. Loading old vectors from job with title :
  4688.  
  4689. TDDFT h2o BP86/aug-cc-pVTZ
  4690.  
  4691. Time after variat. SCF: 166.5
  4692. Time prior to 1st pass: 166.5
  4693.  
  4694. Grid_pts file = ./h2o_raman_3.gridpts.0
  4695. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  4696. Max. records in memory = 12 Max. recs in file = 212783
  4697.  
  4698.  
  4699. Memory utilization after 1st SCF pass:
  4700. Heap Space remaining (MW): 12.96 12956396
  4701. Stack Space remaining (MW): 13.11 13106484
  4702.  
  4703. convergence iter energy DeltaE RMS-Dens Diis-err time
  4704. ---------------- ----- ----------------- --------- --------- --------- ------
  4705. d= 0,ls=0.0,diis 1 -76.4660494347 -8.55D+01 1.38D-04 2.00D-04 167.3
  4706. d= 0,ls=0.0,diis 2 -76.4660616355 -1.22D-05 4.09D-05 4.35D-05 167.9
  4707. d= 0,ls=0.0,diis 3 -76.4660608151 8.20D-07 2.40D-05 5.41D-05 168.5
  4708. d= 0,ls=0.0,diis 4 -76.4660652308 -4.42D-06 4.04D-06 1.05D-06 169.1
  4709. d= 0,ls=0.0,diis 5 -76.4660653284 -9.76D-08 4.45D-07 9.05D-09 169.7
  4710. d= 0,ls=0.0,diis 6 -76.4660653294 -9.98D-10 6.07D-08 2.78D-10 170.3
  4711.  
  4712.  
  4713. Total DFT energy = -76.466065329399
  4714. One electron energy = -122.762769233756
  4715. Coulomb energy = 46.545837212488
  4716. Exchange-Corr. energy = -9.312125551294
  4717. Nuclear repulsion energy = 9.062992243164
  4718.  
  4719. Numeric. integr. density = 10.000000004440
  4720.  
  4721. Total iterative time = 3.8s
  4722.  
  4723.  
  4724.  
  4725. DFT Final Molecular Orbital Analysis
  4726. ------------------------------------
  4727.  
  4728. Vector 1 Occ=2.000000D+00 E=-1.878176D+01
  4729. MO Center= -3.6D-04, -2.7D-17, 1.2D-01, r^2= 1.5D-02
  4730. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4731. ----- ------------ --------------- ----- ------------ ---------------
  4732. 1 0.974034 1 O s
  4733.  
  4734. Vector 2 Occ=2.000000D+00 E=-9.312679D-01
  4735. MO Center= -3.1D-03, -2.9D-15, -8.4D-02, r^2= 5.0D-01
  4736. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4737. ----- ------------ --------------- ----- ------------ ---------------
  4738. 2 0.482516 1 O s 4 0.280645 1 O s
  4739.  
  4740. Vector 3 Occ=2.000000D+00 E=-4.837544D-01
  4741. MO Center= 4.2D-03, 2.3D-15, -9.6D-02, r^2= 7.8D-01
  4742. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4743. ----- ------------ --------------- ----- ------------ ---------------
  4744. 9 0.325125 1 O px 6 0.301016 1 O px
  4745. 71 -0.227636 3 H s 48 0.224884 2 H s
  4746.  
  4747. Vector 4 Occ=2.000000D+00 E=-3.468832D-01
  4748. MO Center= 6.4D-04, -1.5D-14, 1.8D-01, r^2= 7.5D-01
  4749. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4750. ----- ------------ --------------- ----- ------------ ---------------
  4751. 11 0.359427 1 O pz 4 0.345274 1 O s
  4752. 8 0.320067 1 O pz 14 0.206029 1 O pz
  4753. 2 0.200243 1 O s 48 -0.175069 2 H s
  4754. 71 -0.175809 3 H s
  4755.  
  4756. Vector 5 Occ=2.000000D+00 E=-2.695741D-01
  4757. MO Center= -5.1D-04, 1.0D-14, 7.3D-02, r^2= 7.2D-01
  4758. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4759. ----- ------------ --------------- ----- ------------ ---------------
  4760. 10 0.428224 1 O py 7 0.365058 1 O py
  4761. 13 0.324364 1 O py
  4762.  
  4763. Vector 6 Occ=0.000000D+00 E=-3.237868D-02
  4764. MO Center= 2.2D-02, -2.4D-14, -7.7D-01, r^2= 7.3D+00
  4765. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4766. ----- ------------ --------------- ----- ------------ ---------------
  4767. 5 0.481225 1 O s 50 -0.470821 2 H s
  4768. 73 -0.454915 3 H s 4 0.366168 1 O s
  4769. 49 -0.356203 2 H s 72 -0.351537 3 H s
  4770. 14 -0.191714 1 O pz 2 0.150950 1 O s
  4771.  
  4772. Vector 7 Occ=0.000000D+00 E= 1.509528D-02
  4773. MO Center= -3.1D-02, 9.2D-14, -7.7D-01, r^2= 1.5D+01
  4774. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4775. ----- ------------ --------------- ----- ------------ ---------------
  4776. 73 2.641516 3 H s 50 -2.624495 2 H s
  4777. 72 0.813631 3 H s 49 -0.796412 2 H s
  4778. 15 0.645763 1 O px 12 0.341999 1 O px
  4779. 71 0.160679 3 H s 48 -0.157262 2 H s
  4780.  
  4781. Vector 8 Occ=0.000000D+00 E= 6.595381D-02
  4782. MO Center= 6.7D-02, -9.2D-14, -6.7D-02, r^2= 1.4D+01
  4783. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4784. ----- ------------ --------------- ----- ------------ ---------------
  4785. 5 5.389549 1 O s 49 -2.131265 2 H s
  4786. 72 -2.116936 3 H s 4 1.367328 1 O s
  4787. 17 -1.132181 1 O pz 50 -1.072448 2 H s
  4788. 73 -0.971856 3 H s 57 0.696342 2 H px
  4789. 80 -0.675390 3 H px 59 -0.554273 2 H pz
  4790.  
  4791. Vector 9 Occ=0.000000D+00 E= 9.419621D-02
  4792. MO Center= 4.3D-03, 1.4D-13, 3.5D-01, r^2= 7.1D+00
  4793. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4794. ----- ------------ --------------- ----- ------------ ---------------
  4795. 16 1.494148 1 O py 81 -0.314656 3 H py
  4796. 58 -0.304297 2 H py
  4797.  
  4798. Vector 10 Occ=0.000000D+00 E= 9.877945D-02
  4799. MO Center= 2.3D-01, -3.9D-13, 1.2D-01, r^2= 8.3D+00
  4800. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4801. ----- ------------ --------------- ----- ------------ ---------------
  4802. 17 1.432846 1 O pz 72 0.995204 3 H s
  4803. 50 -0.951918 2 H s 59 -0.483048 2 H pz
  4804. 57 0.461263 2 H px 15 0.319580 1 O px
  4805. 4 0.253737 1 O s 73 0.253986 3 H s
  4806. 5 0.236774 1 O s 14 -0.221702 1 O pz
  4807.  
  4808. Vector 11 Occ=0.000000D+00 E= 1.009127D-01
  4809. MO Center= -2.9D-01, 5.3D-14, -7.8D-01, r^2= 1.1D+01
  4810. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4811. ----- ------------ --------------- ----- ------------ ---------------
  4812. 73 2.938221 3 H s 50 -2.744448 2 H s
  4813. 49 -2.133492 2 H s 72 2.036688 3 H s
  4814. 15 1.532943 1 O px 80 0.980172 3 H px
  4815. 82 0.974367 3 H pz 57 0.830662 2 H px
  4816. 59 -0.811510 2 H pz 12 0.537905 1 O px
  4817.  
  4818. Vector 12 Occ=0.000000D+00 E= 1.477604D-01
  4819. MO Center= 1.0D-02, -1.1D-13, 6.4D-01, r^2= 8.7D+00
  4820. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4821. ----- ------------ --------------- ----- ------------ ---------------
  4822. 15 3.206024 1 O px 49 -2.863025 2 H s
  4823. 72 2.802935 3 H s 50 -2.155694 2 H s
  4824. 73 2.142271 3 H s 12 1.389647 1 O px
  4825. 48 -0.939937 2 H s 71 0.940655 3 H s
  4826. 31 0.579391 1 O d 1
  4827.  
  4828. Vector 13 Occ=0.000000D+00 E= 1.680166D-01
  4829. MO Center= 1.9D-03, 1.6D-13, -1.8D-01, r^2= 6.2D+00
  4830. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4831. ----- ------------ --------------- ----- ------------ ---------------
  4832. 5 3.437602 1 O s 49 -1.646870 2 H s
  4833. 72 -1.646849 3 H s 59 -0.995789 2 H pz
  4834. 82 -0.979315 3 H pz 80 0.619077 3 H px
  4835. 57 -0.605104 2 H px 17 0.458309 1 O pz
  4836. 4 0.442455 1 O s 30 -0.424054 1 O d 0
  4837.  
  4838. Vector 14 Occ=0.000000D+00 E= 1.910774D-01
  4839. MO Center= 1.2D-02, -2.3D-14, -5.0D-01, r^2= 5.9D+00
  4840. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4841. ----- ------------ --------------- ----- ------------ ---------------
  4842. 58 1.595641 2 H py 81 -1.568719 3 H py
  4843. 28 -0.471762 1 O d -2 55 0.230477 2 H py
  4844. 78 -0.230524 3 H py 65 -0.187091 2 H d -2
  4845. 88 -0.183219 3 H d -2 66 0.167611 2 H d -1
  4846. 89 -0.166468 3 H d -1
  4847.  
  4848. Vector 15 Occ=0.000000D+00 E= 2.138609D-01
  4849. MO Center= -1.1D-02, 6.3D-13, -2.7D-01, r^2= 6.4D+00
  4850. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4851. ----- ------------ --------------- ----- ------------ ---------------
  4852. 16 1.984149 1 O py 81 -1.747648 3 H py
  4853. 58 -1.696852 2 H py 13 1.489020 1 O py
  4854. 29 -0.395459 1 O d -1 78 -0.278853 3 H py
  4855. 55 -0.265064 2 H py 88 -0.250696 3 H d -2
  4856. 65 0.243309 2 H d -2
  4857.  
  4858. Vector 16 Occ=0.000000D+00 E= 2.157199D-01
  4859. MO Center= -2.3D-03, -3.6D-13, 2.3D-01, r^2= 6.8D+00
  4860. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4861. ----- ------------ --------------- ----- ------------ ---------------
  4862. 5 7.579667 1 O s 72 -3.865783 3 H s
  4863. 49 -3.841316 2 H s 17 -2.513410 1 O pz
  4864. 14 -2.002500 1 O pz 4 1.474339 1 O s
  4865. 71 -1.103911 3 H s 48 -1.053110 2 H s
  4866. 82 0.644671 3 H pz 59 0.623855 2 H pz
  4867.  
  4868. Vector 17 Occ=0.000000D+00 E= 3.079962D-01
  4869. MO Center= 1.2D-02, 3.5D-14, -3.1D-01, r^2= 8.0D+00
  4870. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4871. ----- ------------ --------------- ----- ------------ ---------------
  4872. 57 4.096837 2 H px 80 3.971761 3 H px
  4873. 15 -3.415075 1 O px 49 -3.345978 2 H s
  4874. 72 2.998685 3 H s 82 -1.833991 3 H pz
  4875. 59 1.681982 2 H pz 12 -1.194089 1 O px
  4876. 73 -0.858070 3 H s 50 0.803987 2 H s
  4877.  
  4878. Vector 18 Occ=0.000000D+00 E= 3.126891D-01
  4879. MO Center= 2.6D-01, 2.7D-15, -8.2D-01, r^2= 7.9D+00
  4880. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4881. ----- ------------ --------------- ----- ------------ ---------------
  4882. 5 8.669144 1 O s 49 -5.394235 2 H s
  4883. 72 -4.314792 3 H s 4 4.115097 1 O s
  4884. 57 2.197743 2 H px 59 -2.031853 2 H pz
  4885. 80 -1.955615 3 H px 82 -1.531851 3 H pz
  4886. 50 -0.957026 2 H s 73 -0.539514 3 H s
  4887.  
  4888. Vector 19 Occ=0.000000D+00 E= 3.249113D-01
  4889. MO Center= -2.7D-01, 2.4D-15, -9.0D-01, r^2= 7.3D+00
  4890. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4891. ----- ------------ --------------- ----- ------------ ---------------
  4892. 72 8.302074 3 H s 49 -7.282222 2 H s
  4893. 80 3.188676 3 H px 57 2.804418 2 H px
  4894. 82 2.314665 3 H pz 73 2.077064 3 H s
  4895. 59 -1.981323 2 H pz 15 1.947210 1 O px
  4896. 50 -1.935335 2 H s 12 1.649465 1 O px
  4897.  
  4898. Vector 20 Occ=0.000000D+00 E= 4.552491D-01
  4899. MO Center= 5.1D-03, -3.9D-14, 2.2D-01, r^2= 6.2D+00
  4900. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4901. ----- ------------ --------------- ----- ------------ ---------------
  4902. 49 9.702745 2 H s 72 -9.637402 3 H s
  4903. 12 -3.627990 1 O px 15 -3.030618 1 O px
  4904. 57 -2.478905 2 H px 80 -2.443793 3 H px
  4905. 31 -1.960837 1 O d 1 71 -1.942526 3 H s
  4906. 48 1.899948 2 H s 50 1.501568 2 H s
  4907.  
  4908. Vector 21 Occ=0.000000D+00 E= 4.950400D-01
  4909. MO Center= 3.4D-03, -2.4D-15, -6.4D-01, r^2= 4.1D+00
  4910. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4911. ----- ------------ --------------- ----- ------------ ---------------
  4912. 5 6.945142 1 O s 49 -4.447359 2 H s
  4913. 72 -4.408747 3 H s 4 1.573023 1 O s
  4914. 32 1.195122 1 O d 2 59 -1.131741 2 H pz
  4915. 82 -1.110318 3 H pz 17 -0.929974 1 O pz
  4916. 30 -0.898788 1 O d 0 14 0.867968 1 O pz
  4917.  
  4918. Vector 22 Occ=0.000000D+00 E= 5.450733D-01
  4919. MO Center= 1.9D-03, -2.9D-15, 2.9D-01, r^2= 4.2D+00
  4920. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4921. ----- ------------ --------------- ----- ------------ ---------------
  4922. 5 3.133752 1 O s 49 -1.992292 2 H s
  4923. 72 -1.982968 3 H s 14 -1.955454 1 O pz
  4924. 17 -1.890957 1 O pz 30 1.609761 1 O d 0
  4925. 82 1.019640 3 H pz 59 1.004467 2 H pz
  4926. 4 0.987603 1 O s 57 0.616660 2 H px
  4927.  
  4928.  
  4929. center of mass
  4930. --------------
  4931. x = 0.00000000 y = 0.00000000 z = 0.10009566
  4932.  
  4933. moments of inertia (a.u.)
  4934. ------------------
  4935. 2.277416965724 0.000000000000 0.024329657406
  4936. 0.000000000000 6.503089072923 0.000000000000
  4937. 0.024329657406 0.000000000000 4.225672107198
  4938.  
  4939. Multipole analysis of the density
  4940. ---------------------------------
  4941.  
  4942. L x y z total alpha beta nuclear
  4943. - - - - ----- ----- ---- -------
  4944. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  4945.  
  4946. 1 1 0 0 0.002230 -0.001538 -0.001538 0.005307
  4947. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  4948. 1 0 0 1 -0.711194 -0.359305 -0.359305 0.007416
  4949.  
  4950. 2 2 0 0 -3.365449 -3.779154 -3.779154 4.192859
  4951. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  4952. 2 1 0 1 -0.007358 0.007791 0.007791 -0.022940
  4953. 2 0 2 0 -5.847488 -2.923744 -2.923744 0.000000
  4954. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  4955. 2 0 0 2 -4.850120 -3.442865 -3.442865 2.035611
  4956.  
  4957. Entering AOResponse driver routine
  4958.  
  4959.  
  4960. --------------------------------------------------------------------------------
  4961.  
  4962. ****************
  4963. *** RESPONSE ***
  4964. ****************
  4965.  
  4966. Response module for NWChem and dynamic CPKS solver
  4967. developed by J. Autschbach and coworkers, SUNY Buffalo
  4968. The methodology used in this program is described in
  4969. J. Chem. Phys. 123 (2005), 114103
  4970. J. Chem. Phys. 122 (2005), 224115
  4971. J. Chem. Phys. 122 (2005), 074105
  4972. Comp. Lett. 3 (2007), 131-150 (contact JA for a copy)
  4973. Please cite this work in publications based on results
  4974. obtained with this code. Thank you!
  4975.  
  4976.  
  4977. -----------------------------------------------
  4978. Solving response equations for perturbing field
  4979. -----------------------------------------------
  4980.  
  4981. number of frequencies: 1
  4982. frequency in a.u.: 0.8855900E-01
  4983. Perturbing field: electric
  4984. Using Dipole Length Gauge
  4985.  
  4986. Applying DAMPING constant of 0.007000 a.u.
  4987.  
  4988. Performing order 1 CPKS
  4989. with frequency omega = 0.8855900E-01 a.u.
  4990.  
  4991.  
  4992. NWChem Dynamic CPHF Module
  4993. --------------------------
  4994.  
  4995.  
  4996. scftype = RHF
  4997. nclosed = 5
  4998. nopen = 0
  4999. variables = 1740
  5000. num. vecs = 3
  5001. tolerance = 1.0D-04
  5002. max. iter = 50
  5003.  
  5004.  
  5005.  
  5006. Iterative solution of linear equations
  5007. No. of variables 1740
  5008. No. of equations 3
  5009. Maximum subspace 30
  5010. Convergence 1.0D-04
  5011. Start time 178.7
  5012.  
  5013.  
  5014. iter nsub residual time
  5015. ---- ------ -------- ---------
  5016. 1 3 2.11D+00 182.2
  5017. 2 6 1.85D+00 185.7
  5018. 3 9 1.59D-01 189.3
  5019. 4 12 3.14D-02 192.8
  5020. 5 15 2.19D-02 196.3
  5021. 6 18 3.34D-04 199.8
  5022. 7 21 5.00D-05 203.3
  5023. Electric Dipole Response Matrix (nonzero elements):
  5024.  
  5025. 1 2 3
  5026. 1 11.0443 0.0000 -0.0432
  5027. 2 0.0000 10.7151 0.0000
  5028. 3 -0.0432 0.0000 10.7332
  5029.  
  5030. DFT Linear Response polarizability / au
  5031. Frequency = 0.0885590 / au
  5032. Wavelength = 514.4971488 / nm
  5033. X Y Z
  5034. -----------------------------------------------
  5035. X 11.0442876 0.0000000 -0.0431936
  5036. Y 0.0000000 10.7150700 0.0000000
  5037. Z -0.0431936 0.0000000 10.7332124
  5038. -----------------------------------------------
  5039. Eigenvalues = 11.0501737 10.7273263 10.7150700
  5040. Isotropic = 10.8308567
  5041. Anisotropic = 0.3291468
  5042. -----------------------------------------------
  5043.  
  5044. Imaginary part:
  5045.  
  5046. 1 2 3
  5047. 1 0.1216 0.0000 -0.0008
  5048. 2 0.0000 0.1910 0.0000
  5049. 3 -0.0008 0.0000 0.1411
  5050.  
  5051. average: 10.8308566558159 + I 0.151220652991353
  5052.  
  5053. Magnetic Dipole Response Matrix (nonzero elements):
  5054. Optical rotation tensor Beta
  5055.  
  5056. 1 2 3
  5057. 1 0.0000 0.4284 0.0000
  5058. 2 0.7417 0.0000 0.0397
  5059. 3 0.0000 -0.0335 0.0000
  5060.  
  5061. Imaginary part:
  5062.  
  5063. 1 2 3
  5064. 1 0.0000 0.0155 0.0000
  5065. 2 0.0554 0.0000 0.0027
  5066. 3 0.0000 -0.0015 0.0000
  5067. average: 8.052090678834607E-014 + I -7.023011755728411E-014
  5068.  
  5069. Exiting AOResponse driver routine
  5070. NWChem Property Module
  5071. ----------------------
  5072.  
  5073.  
  5074. TDDFT h2o BP86/aug-cc-pVTZ
  5075.  
  5076.  
  5077. NWChem DFT Module
  5078. -----------------
  5079.  
  5080.  
  5081. TDDFT h2o BP86/aug-cc-pVTZ
  5082.  
  5083.  
  5084. Caching 1-el integrals
  5085.  
  5086. General Information
  5087. -------------------
  5088. SCF calculation type: DFT
  5089. Wavefunction type: closed shell.
  5090. No. of atoms : 3
  5091. No. of electrons : 10
  5092. Alpha electrons : 5
  5093. Beta electrons : 5
  5094. Charge : 0
  5095. Spin multiplicity: 1
  5096. Use of symmetry is: off; symmetry adaption is: off
  5097. Maximum number of iterations: 30
  5098. This is a Direct SCF calculation.
  5099. AO basis - number of functions: 92
  5100. number of shells: 32
  5101. Convergence on energy requested: 1.00D-08
  5102. Convergence on density requested: 1.00D-05
  5103. Convergence on gradient requested: 5.00D-04
  5104.  
  5105. XC Information
  5106. --------------
  5107. Becke 1988 Exchange Functional 1.000
  5108. Perdew 1981 Correlation Functional 1.000 local
  5109. Perdew 1986 Correlation Functional 1.000 non-local
  5110.  
  5111. Grid Information
  5112. ----------------
  5113. Grid used for XC integration: fine
  5114. Radial quadrature: Mura-Knowles
  5115. Angular quadrature: Lebedev.
  5116. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  5117. --- ---------- --------- --------- ---------
  5118. O 0.60 70 10.0 590
  5119. H 0.35 60 13.0 590
  5120. Grid pruning is: on
  5121. Number of quadrature shells: 190
  5122. Spatial weights used: Erf1
  5123.  
  5124. Convergence Information
  5125. -----------------------
  5126. Convergence aids based upon iterative change in
  5127. total energy or number of iterations.
  5128. Levelshifting, if invoked, occurs when the
  5129. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  5130. DIIS, if invoked, will attempt to extrapolate
  5131. using up to (NFOCK): 10 stored Fock matrices.
  5132.  
  5133. Damping( 0%) Levelshifting(0.0) DIIS
  5134. --------------- ------------------- ---------------
  5135. dE on: start N/A start
  5136. dE off: 2 iters N/A 30 iters
  5137.  
  5138.  
  5139. Screening Tolerance Information
  5140. -------------------------------
  5141. Density screening/tol_rho: 1.00D-11
  5142. AO Gaussian exp screening on grid/accAOfunc: 18
  5143. CD Gaussian exp screening on grid/accCDfunc: 20
  5144. XC Gaussian exp screening on grid/accXCfunc: 20
  5145. Schwarz screening/accCoul: 1.00D-09
  5146.  
  5147.  
  5148. Loading old vectors from job with title :
  5149.  
  5150. TDDFT h2o BP86/aug-cc-pVTZ
  5151.  
  5152. Time after variat. SCF: 195.5
  5153. Time prior to 1st pass: 195.5
  5154.  
  5155. Grid_pts file = ./h2o_raman_3.gridpts.0
  5156. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  5157. Max. records in memory = 12 Max. recs in file = 212783
  5158.  
  5159.  
  5160. Memory utilization after 1st SCF pass:
  5161. Heap Space remaining (MW): 12.96 12956396
  5162. Stack Space remaining (MW): 13.11 13106484
  5163.  
  5164. convergence iter energy DeltaE RMS-Dens Diis-err time
  5165. ---------------- ----- ----------------- --------- --------- --------- ------
  5166. d= 0,ls=0.0,diis 1 -76.4660331410 -8.55D+01 1.99D-04 4.02D-04 196.1
  5167. d= 0,ls=0.0,diis 2 -76.4660623426 -2.92D-05 3.36D-05 3.11D-05 196.7
  5168. d= 0,ls=0.0,diis 3 -76.4660647504 -2.41D-06 1.15D-05 5.71D-06 197.3
  5169. d= 0,ls=0.0,diis 4 -76.4660653115 -5.61D-07 2.32D-06 2.02D-07 197.9
  5170. d= 0,ls=0.0,diis 5 -76.4660653193 -7.76D-09 1.05D-06 1.20D-07 198.5
  5171.  
  5172.  
  5173. Total DFT energy = -76.466065319303
  5174. One electron energy = -122.762035195853
  5175. Coulomb energy = 46.545003104184
  5176. Exchange-Corr. energy = -9.312025794897
  5177. Nuclear repulsion energy = 9.062992567263
  5178.  
  5179. Numeric. integr. density = 10.000000004463
  5180.  
  5181. Total iterative time = 3.0s
  5182.  
  5183.  
  5184.  
  5185. DFT Final Molecular Orbital Analysis
  5186. ------------------------------------
  5187.  
  5188. Vector 1 Occ=2.000000D+00 E=-1.878176D+01
  5189. MO Center= 3.6D-04, 2.6D-20, 1.2D-01, r^2= 1.5D-02
  5190. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5191. ----- ------------ --------------- ----- ------------ ---------------
  5192. 1 0.974034 1 O s
  5193.  
  5194. Vector 2 Occ=2.000000D+00 E=-9.312680D-01
  5195. MO Center= 3.1D-03, 2.7D-16, -8.4D-02, r^2= 5.0D-01
  5196. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5197. ----- ------------ --------------- ----- ------------ ---------------
  5198. 2 0.482516 1 O s 4 0.280645 1 O s
  5199.  
  5200. Vector 3 Occ=2.000000D+00 E=-4.837546D-01
  5201. MO Center= -4.2D-03, 1.0D-16, -9.6D-02, r^2= 7.8D-01
  5202. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5203. ----- ------------ --------------- ----- ------------ ---------------
  5204. 9 0.325125 1 O px 6 0.301016 1 O px
  5205. 48 0.227635 2 H s 71 -0.224884 3 H s
  5206.  
  5207. Vector 4 Occ=2.000000D+00 E=-3.468833D-01
  5208. MO Center= -6.4D-04, 3.8D-16, 1.8D-01, r^2= 7.5D-01
  5209. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5210. ----- ------------ --------------- ----- ------------ ---------------
  5211. 11 0.359427 1 O pz 4 0.345274 1 O s
  5212. 8 0.320067 1 O pz 14 0.206029 1 O pz
  5213. 2 0.200243 1 O s 48 -0.175809 2 H s
  5214. 71 -0.175069 3 H s
  5215.  
  5216. Vector 5 Occ=2.000000D+00 E=-2.695742D-01
  5217. MO Center= 5.1D-04, -5.5D-16, 7.3D-02, r^2= 7.2D-01
  5218. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5219. ----- ------------ --------------- ----- ------------ ---------------
  5220. 10 0.428224 1 O py 7 0.365058 1 O py
  5221. 13 0.324364 1 O py
  5222.  
  5223. Vector 6 Occ=0.000000D+00 E=-3.237871D-02
  5224. MO Center= -2.2D-02, 3.9D-15, -7.7D-01, r^2= 7.3D+00
  5225. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5226. ----- ------------ --------------- ----- ------------ ---------------
  5227. 5 0.481224 1 O s 73 -0.470822 3 H s
  5228. 50 -0.454913 2 H s 4 0.366168 1 O s
  5229. 72 -0.356204 3 H s 49 -0.351537 2 H s
  5230. 14 -0.191714 1 O pz 2 0.150950 1 O s
  5231.  
  5232. Vector 7 Occ=0.000000D+00 E= 1.509525D-02
  5233. MO Center= 3.1D-02, -4.7D-15, -7.7D-01, r^2= 1.5D+01
  5234. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5235. ----- ------------ --------------- ----- ------------ ---------------
  5236. 50 2.641515 2 H s 73 -2.624494 3 H s
  5237. 49 0.813630 2 H s 72 -0.796411 3 H s
  5238. 15 -0.645763 1 O px 12 -0.341998 1 O px
  5239. 48 0.160679 2 H s 71 -0.157262 3 H s
  5240.  
  5241. Vector 8 Occ=0.000000D+00 E= 6.595379D-02
  5242. MO Center= -6.7D-02, -2.1D-14, -6.7D-02, r^2= 1.4D+01
  5243. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5244. ----- ------------ --------------- ----- ------------ ---------------
  5245. 5 5.389547 1 O s 72 -2.131265 3 H s
  5246. 49 -2.116934 2 H s 4 1.367328 1 O s
  5247. 17 -1.132180 1 O pz 73 -1.072449 3 H s
  5248. 50 -0.971855 2 H s 80 -0.696343 3 H px
  5249. 57 0.675389 2 H px 82 -0.554273 3 H pz
  5250.  
  5251. Vector 9 Occ=0.000000D+00 E= 9.419621D-02
  5252. MO Center= -4.3D-03, 2.5D-14, 3.5D-01, r^2= 7.1D+00
  5253. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5254. ----- ------------ --------------- ----- ------------ ---------------
  5255. 16 1.494148 1 O py 58 -0.314658 2 H py
  5256. 81 -0.304295 3 H py
  5257.  
  5258. Vector 10 Occ=0.000000D+00 E= 9.877942D-02
  5259. MO Center= -2.3D-01, -1.9D-15, 1.2D-01, r^2= 8.3D+00
  5260. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5261. ----- ------------ --------------- ----- ------------ ---------------
  5262. 17 1.432839 1 O pz 49 0.995254 2 H s
  5263. 73 -0.951985 3 H s 82 -0.483066 3 H pz
  5264. 80 -0.461282 3 H px 15 -0.319618 1 O px
  5265. 4 0.253733 1 O s 50 0.254058 2 H s
  5266. 5 0.236765 1 O s 14 -0.221700 1 O pz
  5267.  
  5268. Vector 11 Occ=0.000000D+00 E= 1.009127D-01
  5269. MO Center= 2.9D-01, -2.4D-16, -7.8D-01, r^2= 1.1D+01
  5270. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5271. ----- ------------ --------------- ----- ------------ ---------------
  5272. 50 2.938216 2 H s 73 -2.744425 3 H s
  5273. 72 -2.133494 3 H s 49 2.036665 2 H s
  5274. 15 -1.532934 1 O px 57 -0.980175 2 H px
  5275. 59 0.974371 2 H pz 80 -0.830650 3 H px
  5276. 82 -0.811497 3 H pz 12 -0.537902 1 O px
  5277.  
  5278. Vector 12 Occ=0.000000D+00 E= 1.477604D-01
  5279. MO Center= -1.0D-02, -5.7D-15, 6.4D-01, r^2= 8.7D+00
  5280. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5281. ----- ------------ --------------- ----- ------------ ---------------
  5282. 15 3.206024 1 O px 72 2.863030 3 H s
  5283. 49 -2.802931 2 H s 73 2.155695 3 H s
  5284. 50 -2.142271 2 H s 12 1.389647 1 O px
  5285. 48 -0.940653 2 H s 71 0.939938 3 H s
  5286. 31 0.579391 1 O d 1
  5287.  
  5288. Vector 13 Occ=0.000000D+00 E= 1.680166D-01
  5289. MO Center= -1.9D-03, -9.6D-16, -1.8D-01, r^2= 6.2D+00
  5290. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5291. ----- ------------ --------------- ----- ------------ ---------------
  5292. 5 3.437603 1 O s 49 -1.646849 2 H s
  5293. 72 -1.646871 3 H s 82 -0.995790 3 H pz
  5294. 59 -0.979314 2 H pz 57 -0.619076 2 H px
  5295. 80 0.605104 3 H px 17 0.458309 1 O pz
  5296. 4 0.442455 1 O s 30 -0.424053 1 O d 0
  5297.  
  5298. Vector 14 Occ=0.000000D+00 E= 1.910774D-01
  5299. MO Center= -1.2D-02, 9.4D-15, -5.0D-01, r^2= 5.9D+00
  5300. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5301. ----- ------------ --------------- ----- ------------ ---------------
  5302. 81 1.595649 3 H py 58 -1.568711 2 H py
  5303. 28 0.471762 1 O d -2 55 -0.230523 2 H py
  5304. 78 0.230478 3 H py 88 0.187092 3 H d -2
  5305. 65 0.183217 2 H d -2 89 0.167612 3 H d -1
  5306. 66 -0.166467 2 H d -1
  5307.  
  5308. Vector 15 Occ=0.000000D+00 E= 2.138609D-01
  5309. MO Center= 1.1D-02, -3.1D-14, -2.7D-01, r^2= 6.4D+00
  5310. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5311. ----- ------------ --------------- ----- ------------ ---------------
  5312. 16 1.984149 1 O py 58 -1.747655 2 H py
  5313. 81 -1.696846 3 H py 13 1.489020 1 O py
  5314. 29 -0.395459 1 O d -1 55 -0.278854 2 H py
  5315. 78 -0.265063 3 H py 65 0.250697 2 H d -2
  5316. 88 -0.243308 3 H d -2
  5317.  
  5318. Vector 16 Occ=0.000000D+00 E= 2.157199D-01
  5319. MO Center= 2.3D-03, 2.4D-14, 2.3D-01, r^2= 6.8D+00
  5320. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5321. ----- ------------ --------------- ----- ------------ ---------------
  5322. 5 7.579668 1 O s 49 -3.865791 2 H s
  5323. 72 -3.841308 3 H s 17 -2.513410 1 O pz
  5324. 14 -2.002500 1 O pz 4 1.474339 1 O s
  5325. 48 -1.103911 2 H s 71 -1.053110 3 H s
  5326. 59 0.644671 2 H pz 82 0.623856 3 H pz
  5327.  
  5328. Vector 17 Occ=0.000000D+00 E= 3.079962D-01
  5329. MO Center= -1.2D-02, 2.7D-15, -3.1D-01, r^2= 8.0D+00
  5330. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5331. ----- ------------ --------------- ----- ------------ ---------------
  5332. 80 4.096846 3 H px 57 3.971753 2 H px
  5333. 15 -3.415074 1 O px 72 3.346002 3 H s
  5334. 49 -2.998667 2 H s 59 1.833997 2 H pz
  5335. 82 -1.681973 3 H pz 12 -1.194088 1 O px
  5336. 50 0.858073 2 H s 73 -0.803983 3 H s
  5337.  
  5338. Vector 18 Occ=0.000000D+00 E= 3.126890D-01
  5339. MO Center= -2.6D-01, -1.7D-15, -8.2D-01, r^2= 7.9D+00
  5340. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5341. ----- ------------ --------------- ----- ------------ ---------------
  5342. 5 8.669136 1 O s 72 -5.394267 3 H s
  5343. 49 -4.314750 2 H s 4 4.115093 1 O s
  5344. 80 -2.197744 3 H px 82 -2.031873 3 H pz
  5345. 57 1.955611 2 H px 59 -1.531827 2 H pz
  5346. 73 -0.957043 3 H s 50 -0.539497 2 H s
  5347.  
  5348. Vector 19 Occ=0.000000D+00 E= 3.249113D-01
  5349. MO Center= 2.7D-01, 4.3D-16, -9.0D-01, r^2= 7.3D+00
  5350. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5351. ----- ------------ --------------- ----- ------------ ---------------
  5352. 49 8.302105 2 H s 72 -7.282182 3 H s
  5353. 57 -3.188688 2 H px 80 -2.804403 3 H px
  5354. 59 2.314676 2 H pz 50 2.077068 2 H s
  5355. 82 -1.981309 3 H pz 15 -1.947209 1 O px
  5356. 73 -1.935329 3 H s 12 -1.649464 1 O px
  5357.  
  5358. Vector 20 Occ=0.000000D+00 E= 4.552491D-01
  5359. MO Center= -5.1D-03, 1.1D-15, 2.2D-01, r^2= 6.2D+00
  5360. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5361. ----- ------------ --------------- ----- ------------ ---------------
  5362. 72 9.702756 3 H s 49 -9.637393 2 H s
  5363. 12 3.627990 1 O px 15 3.030618 1 O px
  5364. 80 2.478907 3 H px 57 2.443793 2 H px
  5365. 31 1.960837 1 O d 1 48 -1.942526 2 H s
  5366. 71 1.899949 3 H s 50 -1.497516 2 H s
  5367.  
  5368. Vector 21 Occ=0.000000D+00 E= 4.950400D-01
  5369. MO Center= -3.4D-03, -1.2D-15, -6.4D-01, r^2= 4.1D+00
  5370. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5371. ----- ------------ --------------- ----- ------------ ---------------
  5372. 5 6.945142 1 O s 72 -4.447353 3 H s
  5373. 49 -4.408752 2 H s 4 1.573023 1 O s
  5374. 32 1.195122 1 O d 2 82 -1.131742 3 H pz
  5375. 59 -1.110317 2 H pz 17 -0.929974 1 O pz
  5376. 30 -0.898788 1 O d 0 14 0.867968 1 O pz
  5377.  
  5378. Vector 22 Occ=0.000000D+00 E= 5.450733D-01
  5379. MO Center= -1.9D-03, -1.2D-15, 2.9D-01, r^2= 4.2D+00
  5380. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5381. ----- ------------ --------------- ----- ------------ ---------------
  5382. 5 3.133753 1 O s 49 -1.982974 2 H s
  5383. 72 -1.992287 3 H s 14 -1.955454 1 O pz
  5384. 17 -1.890957 1 O pz 30 1.609761 1 O d 0
  5385. 59 1.019639 2 H pz 82 1.004468 3 H pz
  5386. 4 0.987604 1 O s 80 -0.616659 3 H px
  5387.  
  5388.  
  5389. center of mass
  5390. --------------
  5391. x = 0.00000000 y = 0.00000000 z = 0.10009566
  5392.  
  5393. moments of inertia (a.u.)
  5394. ------------------
  5395. 2.277416832051 0.000000000000 -0.024329654910
  5396. 0.000000000000 6.503088606075 0.000000000000
  5397. -0.024329654910 0.000000000000 4.225671774023
  5398.  
  5399. Multipole analysis of the density
  5400. ---------------------------------
  5401.  
  5402. L x y z total alpha beta nuclear
  5403. - - - - ----- ----- ---- -------
  5404. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  5405.  
  5406. 1 1 0 0 -0.002228 0.001540 0.001540 -0.005307
  5407. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  5408. 1 0 0 1 -0.711194 -0.359305 -0.359305 0.007416
  5409.  
  5410. 2 2 0 0 -3.365448 -3.779154 -3.779154 4.192859
  5411. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  5412. 2 1 0 1 0.007357 -0.007791 -0.007791 0.022940
  5413. 2 0 2 0 -5.847486 -2.923743 -2.923743 0.000000
  5414. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  5415. 2 0 0 2 -4.850118 -3.442865 -3.442865 2.035611
  5416.  
  5417. Entering AOResponse driver routine
  5418.  
  5419.  
  5420. --------------------------------------------------------------------------------
  5421.  
  5422. ****************
  5423. *** RESPONSE ***
  5424. ****************
  5425.  
  5426. Response module for NWChem and dynamic CPKS solver
  5427. developed by J. Autschbach and coworkers, SUNY Buffalo
  5428. The methodology used in this program is described in
  5429. J. Chem. Phys. 123 (2005), 114103
  5430. J. Chem. Phys. 122 (2005), 224115
  5431. J. Chem. Phys. 122 (2005), 074105
  5432. Comp. Lett. 3 (2007), 131-150 (contact JA for a copy)
  5433. Please cite this work in publications based on results
  5434. obtained with this code. Thank you!
  5435.  
  5436.  
  5437. -----------------------------------------------
  5438. Solving response equations for perturbing field
  5439. -----------------------------------------------
  5440.  
  5441. number of frequencies: 1
  5442. frequency in a.u.: 0.8855900E-01
  5443. Perturbing field: electric
  5444. Using Dipole Length Gauge
  5445.  
  5446. Applying DAMPING constant of 0.007000 a.u.
  5447.  
  5448. Performing order 1 CPKS
  5449. with frequency omega = 0.8855900E-01 a.u.
  5450.  
  5451.  
  5452. NWChem Dynamic CPHF Module
  5453. --------------------------
  5454.  
  5455.  
  5456. scftype = RHF
  5457. nclosed = 5
  5458. nopen = 0
  5459. variables = 1740
  5460. num. vecs = 3
  5461. tolerance = 1.0D-04
  5462. max. iter = 50
  5463.  
  5464.  
  5465.  
  5466. Iterative solution of linear equations
  5467. No. of variables 1740
  5468. No. of equations 3
  5469. Maximum subspace 30
  5470. Convergence 1.0D-04
  5471. Start time 207.7
  5472.  
  5473.  
  5474. iter nsub residual time
  5475. ---- ------ -------- ---------
  5476. 1 3 2.11D+00 211.3
  5477. 2 6 1.85D+00 214.8
  5478. 3 9 1.59D-01 218.3
  5479. 4 12 3.14D-02 221.9
  5480. 5 15 2.19D-02 225.4
  5481. 6 18 3.34D-04 228.9
  5482. 7 21 5.00D-05 232.4
  5483. Electric Dipole Response Matrix (nonzero elements):
  5484.  
  5485. 1 2 3
  5486. 1 11.0443 0.0000 0.0432
  5487. 2 0.0000 10.7151 0.0000
  5488. 3 0.0432 0.0000 10.7332
  5489.  
  5490. DFT Linear Response polarizability / au
  5491. Frequency = 0.0885590 / au
  5492. Wavelength = 514.4971488 / nm
  5493. X Y Z
  5494. -----------------------------------------------
  5495. X 11.0442866 0.0000000 0.0431928
  5496. Y 0.0000000 10.7150692 0.0000000
  5497. Z 0.0431928 0.0000000 10.7332116
  5498. -----------------------------------------------
  5499. Eigenvalues = 10.7273256 11.0501725 10.7150692
  5500. Isotropic = 10.8308558
  5501. Anisotropic = 0.3291463
  5502. -----------------------------------------------
  5503.  
  5504. Imaginary part:
  5505.  
  5506. 1 2 3
  5507. 1 0.1216 0.0000 0.0008
  5508. 2 0.0000 0.1910 0.0000
  5509. 3 0.0008 0.0000 0.1411
  5510.  
  5511. average: 10.8308557958395 + I 0.151220721375605
  5512.  
  5513. Magnetic Dipole Response Matrix (nonzero elements):
  5514. Optical rotation tensor Beta
  5515.  
  5516. 1 2 3
  5517. 1 0.0000 0.4284 0.0000
  5518. 2 0.7417 0.0000 -0.0397
  5519. 3 0.0000 0.0336 0.0000
  5520.  
  5521. Imaginary part:
  5522.  
  5523. 1 2 3
  5524. 1 0.0000 0.0155 0.0000
  5525. 2 0.0554 0.0000 -0.0027
  5526. 3 0.0000 0.0015 0.0000
  5527. average: -6.073320341359157E-015 + I 6.467810602309051E-014
  5528.  
  5529. Exiting AOResponse driver routine
  5530. Stepsize : 1.039961178671828E-002
  5531.  
  5532. 3783.86 REAL 28.406660
  5533.  
  5534.  
  5535. 3783.86 IMAGINARY 0.009970
  5536.  
  5537.  
  5538. 3783.86 TOTAL 28.416630
  5539.  
  5540.  
  5541. Raman scattering data written to ./h2o_raman_3.normal
  5542.  
  5543.  
  5544. Task times cpu: 207.1s wall: 213.2s
  5545.  
  5546.  
  5547. NWChem Input Module
  5548. -------------------
  5549.  
  5550.  
  5551. Summary of allocated global arrays
  5552. -----------------------------------
  5553. No active global arrays
  5554.  
  5555.  
  5556.  
  5557. GA Statistics for process 0
  5558. ------------------------------
  5559.  
  5560. create destroy get put acc scatter gather read&inc
  5561. calls: 6750 6750 5.57e+06 5.98e+04 1.67e+06 4130 0 0
  5562. number of processes/call 1.17e+00 2.69e+00 1.19e+00 3.21e+00 0.00e+00
  5563. bytes total: 3.39e+09 1.11e+08 1.44e+09 2.33e+07 0.00e+00 0.00e+00
  5564. bytes remote: 2.72e+09 4.02e+07 1.20e+09 -4.45e+07 0.00e+00 0.00e+00
  5565. Max memory consumed for GA by this process: 1184232 bytes
  5566.  
  5567. MA_summarize_allocated_blocks: starting scan ...
  5568. MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
  5569. MA usage statistics:
  5570.  
  5571. allocation statistics:
  5572. heap stack
  5573. ---- -----
  5574. current number of blocks 0 0
  5575. maximum number of blocks 24 56
  5576. current total bytes 0 0
  5577. maximum total bytes 1205184 111509496
  5578. maximum total K-bytes 1206 111510
  5579. maximum total M-bytes 2 112
  5580.  
  5581.  
  5582. CITATION
  5583. --------
  5584. Please cite the following reference when publishing
  5585. results obtained with NWChem:
  5586.  
  5587. M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
  5588. T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
  5589. E. Apra, T.L. Windus, W.A. de Jong
  5590. "NWChem: a comprehensive and scalable open-source
  5591. solution for large scale molecular simulations"
  5592. Comput. Phys. Commun. 181, 1477 (2010)
  5593. doi:10.1016/j.cpc.2010.04.018
  5594.  
  5595. AUTHORS & CONTRIBUTORS
  5596. ----------------------
  5597. E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
  5598. M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
  5599. J. Autschbach, F. Aquino, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao,
  5600. P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann,
  5601. J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen,
  5602. M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby,
  5603. E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
  5604. R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
  5605. D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
  5606. K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
  5607. B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
  5608. X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
  5609. M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
  5610.  
  5611. Total times cpu: 223.6s wall: 232.5s
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