unittest.out 480 KB
Newer Older
1 2 3 4 5 6 7 8 9 10 11
 DBCSR| Multiplication driver                                                SMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Use subcommunicators                                                   T
 DBCSR| Use MPI combined types                                                 F
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


12
  **** **** ******  **  PROGRAM STARTED AT               2016-05-31 10:20:17.465
13 14
 ***** ** ***  *** **   PROGRAM STARTED ON                   lauri-Lenovo-Z50-70
 **    ****   ******    PROGRAM STARTED BY                                 lauri
15
 ***** **    ** ** **   PROGRAM PROCESS ID                                  6439
16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48
  **** **  *******  **  PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
                                           ab-base/parsers/cp2k/test/unittests/c
                                           p2k_2.6.2/geo_opt/cg

 CP2K| version string:                                        CP2K version 2.6.2
 CP2K| source code revision number:                                    svn:15893
 CP2K| is freely available from                             http://www.cp2k.org/
 CP2K| Program compiled at                           ke 4.11.2015 08.48.42 +0200
 CP2K| Program compiled on                                   lauri-Lenovo-Z50-70
 CP2K| Program compiled for                          Linux-x86-64-gfortran_basic
 CP2K| Input file name                                               geo_opt.inp

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                     ../../BASIS_SET
 GLOBAL| Geminal file name                                         BASIS_GEMINAL
 GLOBAL| Potential file name                                ../../GTH_POTENTIALS
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                        H2O
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                        GEO_OPT
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| Total number of message passing processes                             1
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal              8070360       8070360       8070360       8070360
49 50 51 52 53 54
 MEMORY| MemFree               3272348       3272348       3272348       3272348
 MEMORY| Buffers                877764        877764        877764        877764
 MEMORY| Cached                1803376       1803376       1803376       1803376
 MEMORY| Slab                   466188        466188        466188        466188
 MEMORY| SReclaimable           428928        428928        428928        428928
 MEMORY| MemLikelyFree         6382416       6382416       6382416       6382416
55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558


 *** Fundamental physical constants (SI units) ***

 *** Literature: B. J. Mohr and B. N. Taylor,
 ***             CODATA recommended values of the fundamental physical
 ***             constants: 2006, Web Version 5.1
 ***             http://physics.nist.gov/constants

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 

 CELL_TOP| Volume [angstrom^3]:                                         1912.997
 CELL_TOP| Vector a [angstrom    12.414     0.000     0.000    |a| =      12.414
 CELL_TOP| Vector b [angstrom     0.000    12.414     0.000    |b| =      12.414
 CELL_TOP| Vector c [angstrom     0.000     0.000    12.414    |c| =      12.414
 CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
 CELL_TOP| Numerically orthorhombic:                                         YES

 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                             1912.997
 CELL| Vector a [angstrom]:      12.414     0.000     0.000    |a| =      12.414
 CELL| Vector b [angstrom]:       0.000    12.414     0.000    |b| =      12.414
 CELL| Vector c [angstrom]:       0.000     0.000    12.414    |c| =      12.414
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                         1912.997
 CELL_REF| Vector a [angstrom    12.414     0.000     0.000    |a| =      12.414
 CELL_REF| Vector b [angstrom     0.000    12.414     0.000    |b| =      12.414
 CELL_REF| Vector c [angstrom     0.000     0.000    12.414    |c| =      12.414
 CELL_REF| Angle (b,c), alpha [degree]:                                   90.000
 CELL_REF| Angle (a,c), beta  [degree]:                                   90.000
 CELL_REF| Angle (a,b), gamma [degree]:                                   90.000
 CELL_REF| Numerically orthorhombic:                                         YES

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K Developers Group (2000 - 2014)           **
 **                                                                           **
 *******************************************************************************

 DFT| Spin restricted Kohn-Sham (RKS) calculation                            RKS
 DFT| Multiplicity                                                             1
 DFT| Number of spin states                                                    1
 DFT| Charge                                                                   0
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NONE
 DFT| XC derivatives                                                          PW
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| PADE:
 FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    4
 QS| Density cutoff [a.u.]:                                                 50.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                                50.0
 QS|                           2) grid level                                16.7
 QS|                           3) grid level                                 5.6
 QS|                           4) grid level                                 1.9
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        15.0
 QS| Consistent realspace mapping and integration 
 QS| Interaction thresholds: eps_pgf_orb:                                3.2E-04
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-09
 QS|                         eps_rho_gspace:                             1.0E-07
 QS|                         eps_rho_rspace:                             1.0E-07
 QS|                         eps_gvg_rspace:                             3.2E-04
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   3.2E-06


 ATOMIC KIND INFORMATION

  1. Atomic kind: O                                     Number of atoms:       1

     Orbital Basis Set                                             DZVP-GTH-PADE

       Number of orbital shell sets:                                           2
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                8.304404       0.526521
                                                         2.457945      -0.055011
                                                         0.759736      -0.404341
                                                         0.213639      -0.086026

                          1       2    3s                8.304404       0.000000
                                                         2.457945       0.000000
                                                         0.759736       0.000000
                                                         0.213639       0.223960

                          1       3    3px               8.304404      -2.000758
                                                         2.457945      -1.321077
                                                         0.759736      -0.480331
                                                         0.213639      -0.078647
                          1       3    3py               8.304404      -2.000758
                                                         2.457945      -1.321077
                                                         0.759736      -0.480331
                                                         0.213639      -0.078647
                          1       3    3pz               8.304404      -2.000758
                                                         2.457945      -1.321077
                                                         0.759736      -0.480331
                                                         0.213639      -0.078647

                          1       4    4px               8.304404       0.000000
                                                         2.457945       0.000000
                                                         0.759736       0.000000
                                                         0.213639       0.207033
                          1       4    4py               8.304404       0.000000
                                                         2.457945       0.000000
                                                         0.759736       0.000000
                                                         0.213639       0.207033
                          1       4    4pz               8.304404       0.000000
                                                         2.457945       0.000000
                                                         0.759736       0.000000
                                                         0.213639       0.207033

                          2       1    3dx2              0.800000       1.113825
                          2       1    3dxy              0.800000       1.929201
                          2       1    3dxz              0.800000       1.929201
                          2       1    3dy2              0.800000       1.113825
                          2       1    3dyz              0.800000       1.929201
                          2       1    3dz2              0.800000       1.113825

     Potential information for                                       GTH-PADE-q6

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               8.154466
       Electronic configuration (s p d ...):                               2   4

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.247621  -16.580318    2.395701

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.221786   18.266917
                   1    0.256829

  2. Atomic kind: H                                     Number of atoms:       2

     Orbital Basis Set                                             DZVP-GTH-PADE

       Number of orbital shell sets:                                           2
       Number of orbital shells:                                               3
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                    5
       Number of spherical basis functions:                                    5
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s                8.374435      -0.083834
                                                         1.805868      -0.155208
                                                         0.485253      -0.104875
                                                         0.165824      -0.128813

                          1       2    2s                8.374435       0.000000
                                                         1.805868       0.000000
                                                         0.485253       0.000000
                                                         0.165824       0.185202

                          2       1    2px               0.700000       0.912668
                          2       1    2py               0.700000       0.912668
                          2       1    2pz               0.700000       0.912668

     Potential information for                                       GTH-PADE-q1

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:              12.500000
       Electronic configuration (s p d ...):                                   1

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.200000   -4.180237    0.725075


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   2
                             - Atoms:                                          3
                             - Shell sets:                                     6
                             - Shells:                                        11
                             - Primitive Cartesian functions:                 15
                             - Cartesian basis functions:                     24
                             - Spherical basis functions:                     23

  Maximum angular momentum of- Orbital basis functions:                        2
                             - Local part of the GTH pseudopotential:          2
                             - Non-local part of the GTH pseudopotential:      0


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 O    8   12.235322    1.376642   10.869880      6.00      15.9994
       2     2 H    1   12.415139    2.233125   11.257611      1.00       1.0079
       3     2 H    1   11.922476    1.573799    9.986994      1.00       1.0079




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                             200
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-05
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Mixing method:                              PULAY_MIXING
                                                charge density mixing in g-space
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID| Information for grid number                                          1
 PW_GRID| Cutoff [a.u.]                                                     50.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -37      37                Points:          75
 PW_GRID|   Bounds   2            -37      37                Points:          75
 PW_GRID|   Bounds   3            -37      37                Points:          75
 PW_GRID| Volume element (a.u.^3)  0.3060E-01     Volume (a.u.^3)     12909.5421
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          2
 PW_GRID| Cutoff [a.u.]                                                     16.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -22      22                Points:          45
 PW_GRID|   Bounds   3            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.1417         Volume (a.u.^3)     12909.5421
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          3
 PW_GRID| Cutoff [a.u.]                                                      5.6
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      12                Points:          25
 PW_GRID|   Bounds   2            -12      12                Points:          25
 PW_GRID|   Bounds   3            -12      12                Points:          25
 PW_GRID| Volume element (a.u.^3)  0.8262         Volume (a.u.^3)     12909.5421
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          4
 PW_GRID| Cutoff [a.u.]                                                      1.9
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       7                Points:          15
 PW_GRID|   Bounds   2             -7       7                Points:          15
 PW_GRID|   Bounds   3             -7       7                Points:          15
 PW_GRID| Volume element (a.u.^3)   3.825         Volume (a.u.^3)     12909.5421
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -37      37                Points:          75
 RS_GRID|   Bounds   2            -37      37                Points:          75
 RS_GRID|   Bounds   3            -37      37                Points:          75

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -12      12                Points:          25
 RS_GRID|   Bounds   2            -12      12                Points:          25
 RS_GRID|   Bounds   3            -12      12                Points:          25

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1             -7       7                Points:          15
 RS_GRID|   Bounds   2             -7       7                Points:          15
 RS_GRID|   Bounds   3             -7       7                Points:          15

 DISTRIBUTION OF THE PARTICLES (ROWS)
              Process row      Number of particles         Number of matrix rows
                        0                        3                            -1
                      Sum                        3                            -1

 DISTRIBUTION OF THE PARTICLES (COLUMNS)
              Process col      Number of particles      Number of matrix columns
                        0                        3                            -1
                      Sum                        3                            -1

 *******************************************************************************
 ***                     STARTING GEOMETRY OPTIMIZATION                      ***
 ***                           CONJUGATE GRADIENTS                           ***
 *******************************************************************************

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                  6
              Total number of matrix elements:                               374
              Average number of particle pairs:                                6
              Maximum number of particle pairs:                                6
              Average number of matrix element:                              374
              Maximum number of matrix elements:                             374


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                6
              Maximum number of blocks per CPU:                                6
              Average number of matrix elements per CPU:                     384
              Maximum number of matrix elements per CPU:                     384

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: O

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                               8.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00
    P      4.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         1.68085                     -14.857481728656
                          2         2.15642                     -14.936142370053
                          3        0.890654E-01                 -15.701381433081
                          4        0.300038E-02                 -15.702655347039
                          5        0.124050E-02                 -15.702656532555
                          6        0.771851E-03                 -15.702656682204
                          7        0.254544E-04                 -15.702656776553
                          8        0.154783E-06                 -15.702656776662

 Energy components [Hartree]           Total Energy ::          -15.702656776662
                                        Band Energy ::           -2.982159100248
                                     Kinetic Energy ::           11.942300538966
                                   Potential Energy ::          -27.644957315628
                                      Virial (-V/T) ::            2.314877039430
                                        Core Energy ::          -26.240316547129
                                          XC Energy ::           -3.168822356033
                                     Coulomb Energy ::           13.706482126500
                       Total Pseudopotential Energy ::          -38.217120617695
                       Local Pseudopotential Energy ::          -39.522374145046
                    Nonlocal Pseudopotential Energy ::            1.305253527351
                                        Confinement ::            0.345035316001

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.854038          -23.239548

                       1     1          4.000      -0.318521           -8.667395


 Guess for atomic kind: H

 Electronic structure
    Total number of core electrons                                          0.00
    Total number of valence electrons                                       1.00
    Total number of electrons                                               1.00
    Multiplicity                                                   not specified
    S      1.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.316011E-02                  -0.422390558413
                          2        0.333152E-03                  -0.422399635530
                          3        0.114302E-06                  -0.422399737491

 Energy components [Hartree]           Total Energy ::           -0.422399737491
                                        Band Energy ::           -0.193019372217
                                     Kinetic Energy ::            0.475009752129
                                   Potential Energy ::           -0.897409489620
                                      Virial (-V/T) ::            1.889244348347
                                        Core Energy ::           -0.478923189740
                                          XC Energy ::           -0.248206713182
                                     Coulomb Energy ::            0.304730165431
                       Total Pseudopotential Energy ::           -0.971460622099
                       Local Pseudopotential Energy ::           -0.971460622099
                    Nonlocal Pseudopotential Energy ::            0.000000000000
                                        Confinement ::            0.175276802303

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          1.000      -0.193019           -5.252324

 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                            8                 8.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -8.0000036792       -0.0000036792
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0002780384
  Total charge density g-space grids:           0.0002780384

559
     1 NoMix/Diag. 0.50E+00    0.1     1.13047649       -17.0019631348 -1.70E+01
560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9998887767        0.0001112233
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0003929409
  Total charge density g-space grids:           0.0003929409

     2 Pulay/Diag. 0.50E+00    0.2     0.38473426       -15.9278802655  1.07E+00

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997670154        0.0002329846
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005147022
  Total charge density g-space grids:           0.0005147022

     3 Pulay/Diag. 0.50E+00    0.2     0.07793383       -17.4323706972 -1.50E+00

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997731213        0.0002268787
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005085963
  Total charge density g-space grids:           0.0005085963

     4 Pulay/Diag. 0.50E+00    0.2     0.00860113       -17.1491094344  2.83E-01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997706989        0.0002293011
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005110188
  Total charge density g-space grids:           0.0005110188

     5 Pulay/Diag. 0.50E+00    0.2     0.00397228       -17.1763539146 -2.72E-02

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997705264        0.0002294736
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005111912
  Total charge density g-space grids:           0.0005111912

     6 Pulay/Diag. 0.50E+00    0.2     0.00118787       -17.1538069467  2.25E-02

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997700852        0.0002299148
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005116324
  Total charge density g-space grids:           0.0005116324

     7 Pulay/Diag. 0.50E+00    0.2     0.00058182       -17.1500462631  3.76E-03

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997697568        0.0002302432
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005119608
  Total charge density g-space grids:           0.0005119608

     8 Pulay/Diag. 0.50E+00    0.2     0.00051741       -17.1497234460  3.23E-04

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997696752        0.0002303248
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005120424
  Total charge density g-space grids:           0.0005120424

     9 Pulay/Diag. 0.50E+00    0.2     0.00020949       -17.1488945472  8.29E-04

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997696145        0.0002303855
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005121031
  Total charge density g-space grids:           0.0005121031

    10 Pulay/Diag. 0.50E+00    0.2     0.00007913       -17.1490319035 -1.37E-04

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997696054        0.0002303946
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005121122
  Total charge density g-space grids:           0.0005121122

    11 Pulay/Diag. 0.50E+00    0.2     0.00003440       -17.1488486191  1.83E-04

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997695916        0.0002304084
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005121260
  Total charge density g-space grids:           0.0005121260

    12 Pulay/Diag. 0.50E+00    0.2     0.00001646       -17.1488818860 -3.33E-05

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997695897        0.0002304103
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005121279
  Total charge density g-space grids:           0.0005121279

    13 Pulay/Diag. 0.50E+00    0.2     0.00000459       -17.1488284649  5.34E-05

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:         -7.9997695897        0.0002304103
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005121279
  Total charge density g-space grids:           0.0005121279

  Overlap energy of the core charge distribution:               0.00000008790619
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     12.86724943365228
  Hartree energy:                                              17.95658455742420
  Exchange-correlation energy:                                 -4.13977199794821

  Total energy:                                               -17.14882846488038


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.650970                 -0.650970
       2     H        2          0.676279                  0.323721
       3     H        2          0.672752                  0.327248
 # Total charge                  8.000000                  0.000000


 !-----------------------------------------------------------------------------!
                           Hirschfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.557                         -0.557
      2       H      2       1.000          0.722                          0.278
      3       H      2       1.000          0.721                          0.279

  Total Charge                                                             0.000
 !-----------------------------------------------------------------------------!

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997695888        0.0002304112
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005121288
  Total charge density g-space grids:           0.0005121288


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.148823763526391


704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731
 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      O           0.00000000     0.00000000     0.00000000
      2      2      H           0.01638779     0.02090816     0.02695247
      3      2      H           0.03136767    -0.00972636     0.16477492
 SUM OF ATOMIC FORCES           0.04775546     0.01118180     0.19172740     0.19790152

 STRESS TENSOR [GPa]

            X               Y               Z
  X      -1.50079594      0.00529169      0.03398662
  Y       0.00529169      0.92151135      0.01050992
  Z       0.03398662      0.01050992      0.39509842

  1/3 Trace(stress tensor):  -6.13953903E-02

  Det(stress tensor)      :  -5.47327242E-01


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -1.50141575      0.39549376      0.92173581

          0.99983746      0.01785996      0.00246607
         -0.00210598     -0.02015259      0.99979470
         -0.01790599      0.99963738      0.02011170

732 733 734
 --------  Informations at step =     0 ------------
  Optimization Method        =                   SD
  Total Energy               =       -17.1488237635
735
  Used time                  =                2.778
736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                  6
              Total number of matrix elements:                               374
              Average number of particle pairs:                                6
              Maximum number of particle pairs:                                6
              Average number of matrix element:                              374
              Maximum number of matrix elements:                             374


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                6
              Maximum number of blocks per CPU:                                6
              Average number of matrix elements per CPU:                     384
              Maximum number of matrix elements per CPU:                     384

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 0

  B(1) =   1.000000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997695888        0.0002304112
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005121288
  Total charge density g-space grids:           0.0005121288

     1 Pulay/Diag. 0.50E+00    0.1     0.00000347       -17.1488237635 -1.71E+01

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:         -7.9997695888        0.0002304112
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005121288
  Total charge density g-space grids:           0.0005121288

  Overlap energy of the core charge distribution:               0.00000008790619
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     12.86725544193982
  Hartree energy:                                              17.95658438062815
  Exchange-correlation energy:                                 -4.13977312808572

  Total energy:                                               -17.14882376352639


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.650964                 -0.650964
       2     H        2          0.676282                  0.323718
       3     H        2          0.672755                  0.327245
 # Total charge                  8.000000                 -0.000000


 !-----------------------------------------------------------------------------!
                           Hirschfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.557                         -0.557
      2       H      2       1.000          0.722                          0.278
      3       H      2       1.000          0.721                          0.279

  Total Charge                                                             0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.148823763526394


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                  6
              Total number of matrix elements:                               374
              Average number of particle pairs:                                6
              Maximum number of particle pairs:                                6
              Average number of matrix element:                              374
              Maximum number of matrix elements:                             374


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                6
              Maximum number of blocks per CPU:                                6
              Average number of matrix elements per CPU:                     384
              Maximum number of matrix elements per CPU:                     384

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 0

  B(1) =   2.000000
  B(2) =  -1.000000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997579383        0.0002420617
  Core density on regular grids:                8.0006281868        0.0006281868
  Total charge density on r-space grids:        0.0008702485
  Total charge density g-space grids:           0.0008702485

     1 Pulay/Diag. 0.50E+00    0.1     0.12145101       -17.1312295746 -1.71E+01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997775900        0.0002224100
  Core density on regular grids:                8.0006281868        0.0006281868
  Total charge density on r-space grids:        0.0008505968
  Total charge density g-space grids:           0.0008505968

     2 Pulay/Diag. 0.50E+00    0.2     0.03175470       -17.0223034525  1.09E-01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997961675        0.0002038325
  Core density on regular grids:                8.0006281868        0.0006281868
  Total charge density on r-space grids:        0.0008320193
  Total charge density g-space grids:           0.0008320193

     3 Pulay/Diag. 0.50E+00    0.2     0.01472258       -17.1492710110 -1.27E-01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997952342        0.0002047658
  Core density on regular grids:                8.0006281868        0.0006281868
  Total charge density on r-space grids:        0.0008329526
  Total charge density g-space grids:           0.0008329526

     4 Pulay/Diag. 0.50E+00    0.2     0.00469377       -17.1207358040  2.85E-02

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997953768        0.0002046232
  Core density on regular grids:                8.0006281868        0.0006281868
  Total charge density on r-space grids:        0.0008328100
  Total charge density g-space grids:           0.0008328100

     5 Pulay/Diag. 0.50E+00    0.2     0.00051269       -17.1347756165 -1.40E-02

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997953599        0.0002046401
  Core density on regular grids:                8.0006281868        0.0006281868
  Total charge density on r-space grids:        0.0008328269
  Total charge density g-space grids:           0.0008328269

     6 Pulay/Diag. 0.50E+00    0.2     0.00016243       -17.1335791665  1.20E-03

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997953516        0.0002046484
  Core density on regular grids:                8.0006281868        0.0006281868
  Total charge density on r-space grids:        0.0008328352
  Total charge density g-space grids:           0.0008328352

     7 Pulay/Diag. 0.50E+00    0.2     0.00005727       -17.1332684376  3.11E-04

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997953491        0.0002046509
  Core density on regular grids:                8.0006281868        0.0006281868
  Total charge density on r-space grids:        0.0008328377
  Total charge density g-space grids:           0.0008328377

     8 Pulay/Diag. 0.50E+00    0.2     0.00002319       -17.1332230758  4.54E-05

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997953434        0.0002046566
  Core density on regular grids:                8.0006281868        0.0006281868
  Total charge density on r-space grids:        0.0008328434
  Total charge density g-space grids:           0.0008328434

     9 Pulay/Diag. 0.50E+00    0.2     0.00002007       -17.1332206431  2.43E-06

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997953425        0.0002046575
  Core density on regular grids:                8.0006281868        0.0006281868
  Total charge density on r-space grids:        0.0008328444
  Total charge density g-space grids:           0.0008328444

    10 Pulay/Diag. 0.50E+00    0.2     0.00000677       -17.1332137852  6.86E-06

  *** SCF run converged in    10 steps ***


  Electronic density on regular grids:         -7.9997953425        0.0002046575
  Core density on regular grids:                8.0006281868        0.0006281868
  Total charge density on r-space grids:        0.0008328444
  Total charge density g-space grids:           0.0008328444

  Overlap energy of the core charge distribution:               0.00000072922704
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     12.99254473955432
  Hartree energy:                                              17.87968575238002
  Exchange-correlation energy:                                 -4.17255446047381

  Total energy:                                               -17.13321378522726


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.645414                 -0.645414
       2     H        2          0.680490                  0.319510
       3     H        2          0.674096                  0.325904
 # Total charge                  8.000000                 -0.000000


 !-----------------------------------------------------------------------------!
                           Hirschfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.545                         -0.545
      2       H      2       1.000          0.714                          0.286
      3       H      2       1.000          0.740                          0.260

  Total Charge                                                             0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.133213785227262


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                  6
              Total number of matrix elements:                               374
              Average number of particle pairs:                                6
              Maximum number of particle pairs:                                6
              Average number of matrix element:                              374
              Maximum number of matrix elements:                             374


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                6
              Maximum number of blocks per CPU:                                6
              Average number of matrix elements per CPU:                     384
              Maximum number of matrix elements per CPU:                     384

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 1

  B(1) =   2.500000
  B(2) =  -2.000000
  B(3) =   0.500000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9998953606        0.0001046394
  Core density on regular grids:                7.9998192544       -0.0001807456
  Total charge density on r-space grids:       -0.0000761062
  Total charge density g-space grids:          -0.0000761062

     1 Pulay/Diag. 0.50E+00    0.1     0.52294805       -17.1144949539 -1.71E+01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9998111317        0.0001888683
  Core density on regular grids:                7.9998192544       -0.0001807456
  Total charge density on r-space grids:        0.0000081226
  Total charge density g-space grids:           0.0000081226

1041
     2 Pulay/Diag. 0.50E+00    0.1     0.14549508       -17.6199469702 -5.05E-01
1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997388983        0.0002611017
  Core density on regular grids:                7.9998192544       -0.0001807456
  Total charge density on r-space grids:        0.0000803561
  Total charge density g-space grids:           0.0000803561

     3 Pulay/Diag. 0.50E+00    0.2     0.06051442       -17.0005728752  6.19E-01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997426889        0.0002573111
  Core density on regular grids:                7.9998192544       -0.0001807456
  Total charge density on r-space grids:        0.0000765655
  Total charge density g-space grids:           0.0000765655

     4 Pulay/Diag. 0.50E+00    0.2     0.01710346       -17.1782557440 -1.78E-01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997423366        0.0002576634
  Core density on regular grids:                7.9998192544       -0.0001807456
  Total charge density on r-space grids:        0.0000769178
  Total charge density g-space grids:           0.0000769178

     5 Pulay/Diag. 0.50E+00    0.2     0.00213141       -17.1386610792  3.96E-02

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997424775        0.0002575225
  Core density on regular grids:                7.9998192544       -0.0001807456
  Total charge density on r-space grids:        0.0000767769
  Total charge density g-space grids:           0.0000767769

     6 Pulay/Diag. 0.50E+00    0.2     0.00066722       -17.1434161912 -4.76E-03

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997426095        0.0002573905
  Core density on regular grids:                7.9998192544       -0.0001807456
  Total charge density on r-space grids:        0.0000766449
  Total charge density g-space grids:           0.0000766449

     7 Pulay/Diag. 0.50E+00    0.2     0.00018024       -17.1451118242 -1.70E-03

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997426120        0.0002573880
  Core density on regular grids:                7.9998192544       -0.0001807456
  Total charge density on r-space grids:        0.0000766424
  Total charge density g-space grids:           0.0000766424

     8 Pulay/Diag. 0.50E+00    0.2     0.00008139       -17.1453800342 -2.68E-04

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997426581        0.0002573419
  Core density on regular grids:                7.9998192544       -0.0001807456
  Total charge density on r-space grids:        0.0000765962
  Total charge density g-space grids:           0.0000765962

     9 Pulay/Diag. 0.50E+00    0.2     0.00006821       -17.1453240346  5.60E-05

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997426627        0.0002573373
  Core density on regular grids:                7.9998192544       -0.0001807456
  Total charge density on r-space grids:        0.0000765917
  Total charge density g-space grids:           0.0000765917

    10 Pulay/Diag. 0.50E+00    0.2     0.00003065       -17.1453940807 -7.00E-05

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997426669        0.0002573331
  Core density on regular grids:                7.9998192544       -0.0001807456
  Total charge density on r-space grids:        0.0000765875
  Total charge density g-space grids:           0.0000765875

    11 Pulay/Diag. 0.50E+00    0.2     0.00001015       -17.1453131123  8.10E-05

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997426695        0.0002573305
  Core density on regular grids:                7.9998192544       -0.0001807456
  Total charge density on r-space grids:        0.0000765849
  Total charge density g-space grids:           0.0000765849

    12 Pulay/Diag. 0.50E+00    0.2     0.00000643       -17.1453247763 -1.17E-05

  *** SCF run converged in    12 steps ***


  Electronic density on regular grids:         -7.9997426695        0.0002573305
  Core density on regular grids:                7.9998192544       -0.0001807456
  Total charge density on r-space grids:        0.0000765849
  Total charge density g-space grids:           0.0000765849

  Overlap energy of the core charge distribution:               0.00000011004855
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     12.72972618558615
  Hartree energy:                                              18.05634434664654
  Exchange-correlation energy:                                 -4.09850487269383

  Total energy:                                               -17.14532477632743


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.645891                 -0.645891
       2     H        2          0.669963                  0.330037
       3     H        2          0.684146                  0.315854
 # Total charge                  8.000000                 -0.000000


 !-----------------------------------------------------------------------------!
                           Hirschfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.567                         -0.567
      2       H      2       1.000          0.733                          0.267
      3       H      2       1.000          0.700                          0.300

  Total Charge                                                             0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.145324776327428


 *******************************************************************************
 ***                 MNBRACK - NUMBER OF ENERGY EVALUATIONS :       3        ***
 *******************************************************************************

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                  6
              Total number of matrix elements:                               374
              Average number of particle pairs:                                6
              Maximum number of particle pairs:                                6
              Average number of matrix element:                              374
              Maximum number of matrix elements:                             374


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                6
              Maximum number of blocks per CPU:                                6
              Average number of matrix elements per CPU:                     384
              Maximum number of matrix elements per CPU:                     384

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 2

  B(1) =   2.800000
  B(2) =  -2.800000
  B(3) =   1.200000
  B(4) =  -0.200000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9995702795        0.0004297205
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0007114382
  Total charge density g-space grids:           0.0007114382

     1 Pulay/Diag. 0.50E+00    0.1     0.67965058       -17.0604137380 -1.71E+01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9996772578        0.0003227422
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0006044598
  Total charge density g-space grids:           0.0006044598

     2 Pulay/Diag. 0.50E+00    0.2     0.21751174       -16.3843592939  6.76E-01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997742072        0.0002257928
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005075104
  Total charge density g-space grids:           0.0005075104

     3 Pulay/Diag. 0.50E+00    0.2     0.10242506       -17.2759628633 -8.92E-01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997692915        0.0002307085
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005124261
  Total charge density g-space grids:           0.0005124261

     4 Pulay/Diag. 0.50E+00    0.2     0.03148526       -17.0731936674  2.03E-01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997700622        0.0002299378
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005116554
  Total charge density g-space grids:           0.0005116554

     5 Pulay/Diag. 0.50E+00    0.2     0.00384844       -17.1625755225 -8.94E-02

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997698324        0.0002301676
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005118852
  Total charge density g-space grids:           0.0005118852

     6 Pulay/Diag. 0.50E+00    0.2     0.00150305       -17.1527627464  9.81E-03

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997697131        0.0002302869
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005120045
  Total charge density g-space grids:           0.0005120045

     7 Pulay/Diag. 0.50E+00    0.2     0.00043080       -17.1492845243  3.48E-03

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997696664        0.0002303336
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005120512
  Total charge density g-space grids:           0.0005120512

     8 Pulay/Diag. 0.50E+00    0.2     0.00020806       -17.1489338057  3.51E-04

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997696068        0.0002303932
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005121109
  Total charge density g-space grids:           0.0005121109

     9 Pulay/Diag. 0.50E+00    0.2     0.00013527       -17.1488161672  1.18E-04

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997696013        0.0002303987
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005121164
  Total charge density g-space grids:           0.0005121164

    10 Pulay/Diag. 0.50E+00    0.2     0.00005218       -17.1487485979  6.76E-05

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997695939        0.0002304061
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005121237
  Total charge density g-space grids:           0.0005121237

    11 Pulay/Diag. 0.50E+00    0.2     0.00002429       -17.1488594322 -1.11E-04

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997695900        0.0002304100
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005121276
  Total charge density g-space grids:           0.0005121276

    12 Pulay/Diag. 0.50E+00    0.2     0.00001199       -17.1488186096  4.08E-05

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997695889        0.0002304111
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005121287
  Total charge density g-space grids:           0.0005121287

    13 Pulay/Diag. 0.50E+00    0.2     0.00000585       -17.1488368774 -1.83E-05

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:         -7.9997695889        0.0002304111
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005121287
  Total charge density g-space grids:           0.0005121287

  Overlap energy of the core charge distribution:               0.00000008790619
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     12.86724176947690
  Hartree energy:                                              17.95658396360291
  Exchange-correlation energy:                                 -4.13977215249191

  Total energy:                                               -17.14883687742075


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.650967                 -0.650967
       2     H        2          0.676280                  0.323720
       3     H        2          0.672753                  0.327247
 # Total charge                  8.000000                  0.000000


 !-----------------------------------------------------------------------------!
                           Hirschfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.557                         -0.557
      2       H      2       1.000          0.722                          0.278
      3       H      2       1.000          0.721                          0.279

  Total Charge                                                             0.000
 !-----------------------------------------------------------------------------!

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997695883        0.0002304117
  Core density on regular grids:                8.0002817176        0.0002817176
  Total charge density on r-space grids:        0.0005121293
  Total charge density g-space grids:           0.0005121293


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.148823763528661


1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386
 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      O           0.00000000     0.00000000     0.00000000
      2      2      H           0.01638782     0.02090843     0.02695251
      3      2      H           0.03136772    -0.00972636     0.16477519
 SUM OF ATOMIC FORCES           0.04775554     0.01118207     0.19172769     0.19790184

 STRESS TENSOR [GPa]

            X               Y               Z
  X      -1.50079592      0.00529186      0.03398638
  Y       0.00529186      0.92151193      0.01051033
  Z       0.03398638      0.01051033      0.39509755

  1/3 Trace(stress tensor):  -6.13954826E-02

  Det(stress tensor)      :  -5.47326351E-01


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -1.50141573      0.39549287      0.92173641

          0.99983746      0.01785984      0.00246615
         -0.00210605     -0.02015332      0.99979468
         -0.01790587      0.99963737      0.02011243

1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442
 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                  6
              Total number of matrix elements:                               374
              Average number of particle pairs:                                6
              Maximum number of particle pairs:                                6
              Average number of matrix element:                              374
              Maximum number of matrix elements:                             374


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                6
              Maximum number of blocks per CPU:                                6
              Average number of matrix elements per CPU:                     384
              Maximum number of matrix elements per CPU:                     384

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -8.0000100993       -0.0000100993
  Core density on regular grids:                7.9999652714       -0.0000347286
  Total charge density on r-space grids:       -0.0000448278
  Total charge density g-space grids:          -0.0000448278

     1 Pulay/Diag. 0.50E+00    0.1     0.96307932       -17.0781770188 -1.71E+01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9998874923        0.0001125077
  Core density on regular grids:                7.9999652714       -0.0000347286
  Total charge density on r-space grids:        0.0000777791
  Total charge density g-space grids:           0.0000777791

1443
     2 Pulay/Diag. 0.50E+00    0.1     0.11961836       -17.5668216862 -4.89E-01
1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570 1571

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997741228        0.0002258772
  Core density on regular grids:                7.9999652714       -0.0000347286
  Total charge density on r-space grids:        0.0001911486
  Total charge density g-space grids:           0.0001911486

     3 Pulay/Diag. 0.50E+00    0.2     0.08274697       -17.1326195246  4.34E-01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997789521        0.0002210479
  Core density on regular grids:                7.9999652714       -0.0000347286
  Total charge density on r-space grids:        0.0001863193
  Total charge density g-space grids:           0.0001863193

     4 Pulay/Diag. 0.50E+00    0.2     0.03626570       -17.2718287947 -1.39E-01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997783386        0.0002216614
  Core density on regular grids:                7.9999652714       -0.0000347286
  Total charge density on r-space grids:        0.0001869329
  Total charge density g-space grids:           0.0001869329

     5 Pulay/Diag. 0.50E+00    0.2     0.00336833       -17.1418069622  1.30E-01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997784082        0.0002215918
  Core density on regular grids:                7.9999652714       -0.0000347286
  Total charge density on r-space grids:        0.0001868632
  Total charge density g-space grids:           0.0001868632

     6 Pulay/Diag. 0.50E+00    0.2     0.00054460       -17.1501585598 -8.35E-03

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997784562        0.0002215438
  Core density on regular grids:                7.9999652714       -0.0000347286
  Total charge density on r-space grids:        0.0001868152
  Total charge density g-space grids:           0.0001868152

     7 Pulay/Diag. 0.50E+00    0.2     0.00016582       -17.1511740833 -1.02E-03

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997784702        0.0002215298
  Core density on regular grids:                7.9999652714       -0.0000347286
  Total charge density on r-space grids:        0.0001868012
  Total charge density g-space grids:           0.0001868012

     8 Pulay/Diag. 0.50E+00    0.2     0.00010872       -17.1514047353 -2.31E-04

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997784933        0.0002215067
  Core density on regular grids:                7.9999652714       -0.0000347286
  Total charge density on r-space grids:        0.0001867782
  Total charge density g-space grids:           0.0001867782

     9 Pulay/Diag. 0.50E+00    0.2     0.00005412       -17.1514404459 -3.57E-05

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997784959        0.0002215041
  Core density on regular grids:                7.9999652714       -0.0000347286
  Total charge density on r-space grids:        0.0001867755
  Total charge density g-space grids:           0.0001867755

    10 Pulay/Diag. 0.50E+00    0.2     0.00002456       -17.1514299963  1.04E-05

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997784982        0.0002215018
  Core density on regular grids:                7.9999652714       -0.0000347286
  Total charge density on r-space grids:        0.0001867732
  Total charge density g-space grids:           0.0001867732

    11 Pulay/Diag. 0.50E+00    0.2     0.00001196       -17.1513674981  6.25E-05

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997785002        0.0002214998
  Core density on regular grids:                7.9999652714       -0.0000347286
  Total charge density on r-space grids:        0.0001867712
  Total charge density g-space grids:           0.0001867712

    12 Pulay/Diag. 0.50E+00    0.2     0.00000736       -17.1513811126 -1.36E-05

  *** SCF run converged in    12 steps ***


  Electronic density on regular grids:         -7.9997785002        0.0002214998
  Core density on regular grids:                7.9999652714       -0.0000347286
  Total charge density on r-space grids:        0.0001867712
  Total charge density g-space grids:           0.0001867712

  Overlap energy of the core charge distribution:               0.00000021397286
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     12.92571861981575
  Hartree energy:                                              17.91118827227143
  Exchange-correlation energy:                                 -4.15539767272498

  Total energy:                                               -17.15138111257978


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.650650                 -0.650650
       2     H        2          0.678489                  0.321511
       3     H        2          0.670860                  0.329140
 # Total charge                  8.000000                 -0.000000


 !-----------------------------------------------------------------------------!
                           Hirschfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.552                         -0.552
      2       H      2       1.000          0.718                          0.282
      3       H      2       1.000          0.730                          0.270

  Total Charge                                                             0.000
 !-----------------------------------------------------------------------------!

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997785001        0.0002214999
  Core density on regular grids:                7.9999652714       -0.0000347286
  Total charge density on r-space grids:        0.0001867714
  Total charge density g-space grids:           0.0001867714


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.151372220010536


1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599
 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      O           0.00000000     0.00000000     0.00000000
      2      2      H           0.04683055    -0.02958206     0.07539543
      3      2      H           0.06936427     0.01901468    -0.16024438
 SUM OF ATOMIC FORCES           0.11619482    -0.01056738    -0.08484895     0.14426451

 STRESS TENSOR [GPa]

            X               Y               Z
  X      -1.44775391     -0.01359793      0.09143809
  Y      -0.01359793      0.89261039     -0.03755340
  Z       0.09143809     -0.03755340      0.66413358

  1/3 Trace(stress tensor):   3.63300189E-02

  Det(stress tensor)      :  -8.63697408E-01


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -1.45176656      0.66179611      0.89896051

          0.99905844      0.04167846     -0.01204772
          0.00510464      0.16284013      0.98663926
         -0.04308346      0.98577178     -0.16247405

1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620 1621 1622 1623 1624 1625 1626 1627 1628 1629 1630 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640 1641 1642 1643 1644 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720 1721 1722 1723 1724 1725 1726 1727 1728 1729 1730 1731 1732 1733 1734 1735 1736 1737 1738 1739 1740 1741 1742 1743 1744 1745 1746 1747 1748 1749 1750 1751 1752 1753 1754 1755 1756 1757 1758 1759 1760 1761 1762 1763 1764 1765 1766 1767 1768 1769 1770 1771 1772 1773 1774 1775 1776
 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                  6
              Total number of matrix elements:                               374
              Average number of particle pairs:                                6
              Maximum number of particle pairs:                                6
              Average number of matrix element:                              374
              Maximum number of matrix elements:                             374


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                6
              Maximum number of blocks per CPU:                                6
              Average number of matrix elements per CPU:                     384
              Maximum number of matrix elements per CPU:                     384

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997053754        0.0002946246
  Core density on regular grids:                7.9999415920       -0.0000584080
  Total charge density on r-space grids:        0.0002362166
  Total charge density g-space grids:           0.0002362166

     1 Pulay/Diag. 0.50E+00    0.1     0.27953885       -17.1442113989 -1.71E+01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997414820        0.0002585180
  Core density on regular grids:                7.9999415920       -0.0000584080
  Total charge density on r-space grids:        0.0002001100
  Total charge density g-space grids:           0.0002001100

     2 Pulay/Diag. 0.50E+00    0.2     0.05043130       -16.9746933491  1.70E-01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997746950        0.0002253050
  Core density on regular grids:                7.9999415920       -0.0000584080
  Total charge density on r-space grids:        0.0001668970
  Total charge density g-space grids:           0.0001668970

     3 Pulay/Diag. 0.50E+00    0.2     0.03361599       -17.1686923611 -1.94E-01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997733101        0.0002266899
  Core density on regular grids:                7.9999415920       -0.0000584080
  Total charge density on r-space grids:        0.0001682819
  Total charge density g-space grids:           0.0001682819

     4 Pulay/Diag. 0.50E+00    0.2     0.01298038       -17.1142986414  5.44E-02

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997735696        0.0002264304
  Core density on regular grids:                7.9999415920       -0.0000584080
  Total charge density on r-space grids:        0.0001680224
  Total charge density g-space grids:           0.0001680224

     5 Pulay/Diag. 0.50E+00    0.2     0.00125970       -17.1576170159 -4.33E-02

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997735084        0.0002264916
  Core density on regular grids:                7.9999415920       -0.0000584080
  Total charge density on r-space grids:        0.0001680836
  Total charge density g-space grids:           0.0001680836

     6 Pulay/Diag. 0.50E+00    0.2     0.00036160       -17.1543280779  3.29E-03

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997734814        0.0002265186
  Core density on regular grids:                7.9999415920       -0.0000584080
  Total charge density on r-space grids:        0.0001681106
  Total charge density g-space grids:           0.0001681106

     7 Pulay/Diag. 0.50E+00    0.2     0.00011737       -17.1535208223  8.07E-04

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997734718        0.0002265282
  Core density on regular grids:                7.9999415920       -0.0000584080
  Total charge density on r-space grids:        0.0001681202
  Total charge density g-space grids:           0.0001681202

     8 Pulay/Diag. 0.50E+00    0.2     0.00005656       -17.1534039177  1.17E-04

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997734564        0.0002265436
  Core density on regular grids:                7.9999415920       -0.0000584080
  Total charge density on r-space grids:        0.0001681356
  Total charge density g-space grids:           0.0001681356

     9 Pulay/Diag. 0.50E+00    0.2     0.00003833       -17.1533765593  2.74E-05

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997734549        0.0002265451
  Core density on regular grids:                7.9999415920       -0.0000584080
  Total charge density on r-space grids:        0.0001681371
  Total charge density g-space grids:           0.0001681371

    10 Pulay/Diag. 0.50E+00    0.2     0.00001368       -17.1533724481  4.11E-06

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997734533        0.0002265467
  Core density on regular grids:                7.9999415920       -0.0000584080
  Total charge density on r-space grids:        0.0001681387
  Total charge density g-space grids:           0.0001681387

    11 Pulay/Diag. 0.50E+00    0.2     0.00000661       -17.1534012845 -2.88E-05

  *** SCF run converged in    11 steps ***


  Electronic density on regular grids:         -7.9997734533        0.0002265467
  Core density on regular grids:                7.9999415920       -0.0000584080
  Total charge density on r-space grids:        0.0001681387
  Total charge density g-space grids:           0.0001681387

  Overlap energy of the core charge distribution:               0.00000013668337
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     12.89959352986295
  Hartree energy:                                              17.92838877212972
  Exchange-correlation energy:                                 -4.14849317722285

  Total energy:                                               -17.15340128446164


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.651455                 -0.651455
       2     H        2          0.677567                  0.322433
       3     H        2          0.670978                  0.329022
 # Total charge                  8.000000                  0.000000


 !-----------------------------------------------------------------------------!
                           Hirschfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.554                         -0.554
      2       H      2       1.000          0.720                          0.280
      3       H      2       1.000          0.726                          0.274

  Total Charge                                                             0.000
 !-----------------------------------------------------------------------------!

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997734529        0.0002265471
  Core density on regular grids:                7.9999415920       -0.0000584080
  Total charge density on r-space grids:        0.0001681391
  Total charge density g-space grids:           0.0001681391


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.153395116319221


1777 1778 1779 1780 1781 1782 1783 1784 1785 1786 1787 1788 1789 1790 1791 1792 1793 1794 1795 1796 1797 1798 1799 1800 1801 1802 1803 1804
 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      O           0.00000000     0.00000000     0.00000000
      2      2      H           0.03386704    -0.00808027     0.05498712
      3      2      H           0.05414647     0.00633848    -0.00741014
 SUM OF ATOMIC FORCES           0.08801351    -0.00174179     0.04757698     0.10006488

 STRESS TENSOR [GPa]

            X               Y               Z
  X      -1.47304714     -0.00505373      0.06573425
  Y      -0.00505373      0.90482059     -0.01576498
  Z       0.06573425     -0.01576498      0.60913666

  1/3 Trace(stress tensor):   1.36367059E-02

  Det(stress tensor)      :  -8.15432475E-01


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -1.47512901      0.61034955      0.90568958

          0.99950166      0.03135904     -0.00361047
          0.00191369      0.05397041      0.99854070
         -0.03150814      0.99805000     -0.05388350

1805 1806 1807 1808 1809 1810 1811 1812 1813 1814 1815 1816 1817 1818 1819 1820 1821 1822 1823 1824 1825 1826 1827 1828 1829 1830 1831 1832 1833 1834 1835 1836 1837 1838 1839 1840 1841 1842 1843 1844 1845 1846 1847 1848 1849 1850 1851 1852 1853 1854 1855 1856 1857 1858 1859 1860 1861 1862 1863 1864 1865 1866 1867 1868 1869 1870 1871 1872 1873 1874 1875 1876 1877 1878 1879 1880 1881 1882 1883 1884 1885 1886 1887 1888 1889 1890 1891 1892 1893 1894 1895 1896 1897 1898 1899 1900 1901 1902 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1949 1950 1951 1952 1953 1954 1955 1956 1957
 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                  6
              Total number of matrix elements:                               374
              Average number of particle pairs:                                6
              Maximum number of particle pairs:                                6
              Average number of matrix element:                              374
              Maximum number of matrix elements:                             374


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                6
              Maximum number of blocks per CPU:                                6
              Average number of matrix elements per CPU:                     384
              Maximum number of matrix elements per CPU:                     384

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997612610        0.0002387390
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001718247
  Total charge density g-space grids:           0.0001718247

     1 Pulay/Diag. 0.50E+00    0.1     0.02884314       -17.1532538373 -1.72E+01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997680553        0.0002319447
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001650304
  Total charge density g-space grids:           0.0001650304

     2 Pulay/Diag. 0.50E+00    0.2     0.01569566       -17.1004101772  5.28E-02

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997742517        0.0002257483
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001588339
  Total charge density g-space grids:           0.0001588339

     3 Pulay/Diag. 0.50E+00    0.2     0.00409618       -17.1668287576 -6.64E-02

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997738278        0.0002261722
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001592579
  Total charge density g-space grids:           0.0001592579

     4 Pulay/Diag. 0.50E+00    0.2     0.00043511       -17.1524953932  1.43E-02

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997738596        0.0002261404
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001592261
  Total charge density g-space grids:           0.0001592261

     5 Pulay/Diag. 0.50E+00    0.2     0.00008844       -17.1537891525 -1.29E-03

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997738506        0.0002261494
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001592350
  Total charge density g-space grids:           0.0001592350

     6 Pulay/Diag. 0.50E+00    0.2     0.00005888       -17.1535294853  2.60E-04

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997738452        0.0002261548
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001592404
  Total charge density g-space grids:           0.0001592404

     7 Pulay/Diag. 0.50E+00    0.2     0.00002079       -17.1534275387  1.02E-04

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997738436        0.0002261564
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001592421
  Total charge density g-space grids:           0.0001592421

     8 Pulay/Diag. 0.50E+00    0.2     0.00000657       -17.1534144190  1.31E-05

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:         -7.9997738436        0.0002261564
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001592421
  Total charge density g-space grids:           0.0001592421

  Overlap energy of the core charge distribution:               0.00000014201198
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     12.90197755452690
  Hartree energy:                                              17.92662097308316
  Exchange-correlation energy:                                 -4.14912254270133

  Total energy:                                               -17.15341441899412


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.651427                 -0.651427
       2     H        2          0.677654                  0.322346
       3     H        2          0.670919                  0.329081
 # Total charge                  8.000000                 -0.000000


 !-----------------------------------------------------------------------------!
                           Hirschfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.554                         -0.554
      2       H      2       1.000          0.720                          0.280
      3       H      2       1.000          0.726                          0.274

  Total Charge                                                             0.000
 !-----------------------------------------------------------------------------!

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997738426        0.0002261574
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001592431
  Total charge density g-space grids:           0.0001592431


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.153415924564712


1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985
 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      O           0.00000000     0.00000000     0.00000000
      2      2      H           0.03508105    -0.01009350     0.05691569
      3      2      H           0.05562816     0.00749111    -0.02192112
 SUM OF ATOMIC FORCES           0.09070922    -0.00260239     0.03499457     0.09726024

 STRESS TENSOR [GPa]

            X               Y               Z
  X      -1.47085134     -0.00581883      0.06805031
  Y      -0.00581883      0.90366910     -0.01771340
  Z       0.06805031     -0.01771340      0.61831462

  1/3 Trace(stress tensor):   1.70441287E-02

  Det(stress tensor)      :  -8.25571012E-01


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -1.47307714      0.61940262      0.90480690

          0.99946923      0.03229981     -0.00424093
          0.00220470      0.06281818      0.99802255
         -0.03250234      0.99750218     -0.06271363

1986 1987 1988 1989 1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2041
 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                  6
              Total number of matrix elements:                               374
              Average number of particle pairs:                                6
              Maximum number of particle pairs:                                6
              Average number of matrix element:                              374
              Maximum number of matrix elements:                             374


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                6
              Maximum number of blocks per CPU:                                6
              Average number of matrix elements per CPU:                     384
              Maximum number of matrix elements per CPU:                     384

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997927121        0.0002072879
  Core density on regular grids:                7.9999342447       -0.0000657553
  Total charge density on r-space grids:        0.0001415325
  Total charge density g-space grids:           0.0001415325

     1 Pulay/Diag. 0.50E+00    0.1     0.05709362       -17.1529422073 -1.72E+01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997826030        0.0002173970
  Core density on regular grids:                7.9999342447       -0.0000657553
  Total charge density on r-space grids:        0.0001516417
  Total charge density g-space grids:           0.0001516417

2042
     2 Pulay/Diag. 0.50E+00    0.1     0.01683075       -17.2113860845 -5.84E-02
2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 2087 2088 2089 2090 2091 2092 2093 2094 2095 2096 2097 2098 2099 2100 2101 2102 2103 2104 2105 2106 2107 2108 2109 2110 2111 2112 2113 2114 2115 2116 2117 2118 2119 2120 2121 2122 2123 2124 2125 2126 2127 2128 2129 2130 2131 2132 2133 2134 2135 2136 2137 2138

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997732954        0.0002267046
  Core density on regular grids:                7.9999342447       -0.0000657553
  Total charge density on r-space grids:        0.0001609493
  Total charge density g-space grids:           0.0001609493

     3 Pulay/Diag. 0.50E+00    0.2     0.00663270       -17.1421556213  6.92E-02

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997738108        0.0002261892
  Core density on regular grids:                7.9999342447       -0.0000657553
  Total charge density on r-space grids:        0.0001604339
  Total charge density g-space grids:           0.0001604339

     4 Pulay/Diag. 0.50E+00    0.2     0.00206932       -17.1585087190 -1.64E-02

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997737544        0.0002262456
  Core density on regular grids:                7.9999342447       -0.0000657553
  Total charge density on r-space grids:        0.0001604903
  Total charge density g-space grids:           0.0001604903

     5 Pulay/Diag. 0.50E+00    0.2     0.00024235       -17.1526899457  5.82E-03

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997737653        0.0002262347
  Core density on regular grids:                7.9999342447       -0.0000657553
  Total charge density on r-space grids:        0.0001604794
  Total charge density g-space grids:           0.0001604794

     6 Pulay/Diag. 0.50E+00    0.2     0.00008317       -17.1532400696 -5.50E-04

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997737733        0.0002262267
  Core density on regular grids:                7.9999342447       -0.0000657553
  Total charge density on r-space grids:        0.0001604714
  Total charge density g-space grids:           0.0001604714

     7 Pulay/Diag. 0.50E+00    0.2     0.00002495       -17.1534009358 -1.61E-04

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997737748        0.0002262252
  Core density on regular grids:                7.9999342447       -0.0000657553
  Total charge density on r-space grids:        0.0001604699
  Total charge density g-space grids:           0.0001604699

     8 Pulay/Diag. 0.50E+00    0.2     0.00000914       -17.1534216971 -2.08E-05

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:         -7.9997737748        0.0002262252
  Core density on regular grids:                7.9999342447       -0.0000657553
  Total charge density on r-space grids:        0.0001604699
  Total charge density g-space grids:           0.0001604699

  Overlap energy of the core charge distribution:               0.00000014117469
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     12.90159002412039
  Hartree energy:                                              17.92691026621192
  Exchange-correlation energy:                                 -4.14903158270559

  Total energy:                                               -17.15342169711342


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.651416                 -0.651416
       2     H        2          0.677643                  0.322357
       3     H        2          0.670941                  0.329059
 # Total charge                  8.000000                  0.000000


 !-----------------------------------------------------------------------------!
                           Hirschfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.554                         -0.554
      2       H      2       1.000          0.720                          0.280
      3       H      2       1.000          0.726                          0.274

  Total Charge                                                             0.000
 !-----------------------------------------------------------------------------!

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997737766        0.0002262234
  Core density on regular grids:                7.9999342447       -0.0000657553
  Total charge density on r-space grids:        0.0001604681
  Total charge density g-space grids:           0.0001604681


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.153415536258890


2139 2140 2141 2142 2143 2144 2145 2146 2147 2148 2149 2150 2151 2152 2153 2154 2155 2156 2157 2158 2159 2160 2161 2162 2163 2164 2165 2166
 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      O           0.00000000     0.00000000     0.00000000
      2      2      H           0.03489411    -0.00979067     0.05661764
      3      2      H           0.05540212     0.00731448    -0.01968985
 SUM OF ATOMIC FORCES           0.09029623    -0.00247619     0.03692779     0.09758690

 STRESS TENSOR [GPa]

            X               Y               Z
  X      -1.47119155     -0.00570545      0.06769121
  Y      -0.00570545      0.90382533     -0.01742400
  Z       0.06769121     -0.01742400      0.61694985

  1/3 Trace(stress tensor):   1.65278788E-02

  Det(stress tensor)      :  -8.24059728E-01


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -1.47339470      0.61805804      0.90492029

          0.99947434      0.03215386     -0.00414483
          0.00216169      0.06146776      0.99810673
         -0.03234776      0.99759102     -0.06136595

2167 2168 2169 2170 2171 2172 2173 2174 2175
 *******************************************************************************
 ***                 BRENT   - NUMBER OF ENERGY EVALUATIONS :       5        ***
 *******************************************************************************

 --------  Informations at step =     1 ------------
  Optimization Method        =                   SD
  Total Energy               =       -17.1534159246
  Real energy change         =        -0.0045921610
  Decrease in energy         =                  YES
2176
  Used time                  =               13.510
2177 2178 2179 2180 2181 2182 2183 2184 2185 2186 2187 2188 2189 2190 2191 2192 2193 2194 2195 2196 2197 2198 2199 2200 2201 2202 2203 2204 2205 2206 2207 2208 2209 2210 2211 2212 2213 2214 2215 2216 2217 2218 2219 2220 2221 2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345

  Convergence check :
  Max. step size             =         0.0468031350
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0163064265
  Conv. limit for RMS step   =         0.0010000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.1647749228
  Conv. limit for gradients  =         0.0010000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0574083375
  Conv. limit for RMS grad.  =         0.0010000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                  6
              Total number of matrix elements:                               374
              Average number of particle pairs:                                6
              Maximum number of particle pairs:                                6
              Average number of matrix element:                              374
              Maximum number of matrix elements:                             374


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                6
              Maximum number of blocks per CPU:                                6
              Average number of matrix elements per CPU:                     384
              Maximum number of matrix elements per CPU:                     384

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997671515        0.0002328485
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001659341
  Total charge density g-space grids:           0.0001659341

     1 Pulay/Diag. 0.50E+00    0.1     0.02114079       -17.1533529690 -1.72E+01

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997707220        0.0002292780
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001623637
  Total charge density g-space grids:           0.0001623637

     2 Pulay/Diag. 0.50E+00    0.2     0.00589732       -17.1330215310  2.03E-02

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997740082        0.0002259918
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001590775
  Total charge density g-space grids:           0.0001590775

     3 Pulay/Diag. 0.50E+00    0.2     0.00246379       -17.1571649113 -2.41E-02

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997738294        0.0002261706
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001592562
  Total charge density g-space grids:           0.0001592562

     4 Pulay/Diag. 0.50E+00    0.2     0.00079112       -17.1514286332  5.74E-03

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997738501        0.0002261499
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001592356
  Total charge density g-space grids:           0.0001592356

     5 Pulay/Diag. 0.50E+00    0.2     0.00009100       -17.1536975956 -2.27E-03

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997738459        0.0002261541
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001592398
  Total charge density g-space grids:           0.0001592398

     6 Pulay/Diag. 0.50E+00    0.2     0.00003139       -17.1534869518  2.11E-04

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997738430        0.0002261570
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001592427
  Total charge density g-space grids:           0.0001592427

     7 Pulay/Diag. 0.50E+00    0.2     0.00001042       -17.1534238411  6.31E-05

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997738424        0.0002261576
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001592433
  Total charge density g-space grids:           0.0001592433

     8 Pulay/Diag. 0.50E+00    0.2     0.00000416       -17.1534153406  8.50E-06

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:         -7.9997738424        0.0002261576
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001592433
  Total charge density g-space grids:           0.0001592433

  Overlap energy of the core charge distribution:               0.00000014201198
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     12.90197148560347
  Hartree energy:                                              17.92662620697897
  Exchange-correlation energy:                                 -4.14912262930901

  Total energy:                                               -17.15341534062942


 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     O        1          6.651424                 -0.651424
       2     H        2          0.677654                  0.322346
       3     H        2          0.670921                  0.329079
 # Total charge                  8.000000                  0.000000


 !-----------------------------------------------------------------------------!
                           Hirschfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       O      1       6.000          6.554                         -0.554
      2       H      2       1.000          0.720                          0.280
      3       H      2       1.000          0.726                          0.274

  Total Charge                                                             0.000
 !-----------------------------------------------------------------------------!

  Trace(PS):                                    8.0000000000
  Electronic density on regular grids:         -7.9997738417        0.0002261583
  Core density on regular grids:                7.9999330857       -0.0000669143
  Total charge density on r-space grids:        0.0001592440
  Total charge density g-space grids:           0.0001592440


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.153415924579789


2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370 2371 2372 2373
 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      O           0.00000000     0.00000000     0.00000000
      2      2      H           0.03508090    -0.01009436     0.05691525
      3      2      H           0.05562821     0.00749112    -0.02192079
 SUM OF ATOMIC FORCES           0.09070911    -0.00260325     0.03499445     0.09726012

 STRESS TENSOR [GPa]

            X               Y               Z
  X      -1.47085177     -0.00581945      0.06804967
  Y      -0.00581945      0.90366602     -0.01771487
  Z       0.06804967     -0.01771487      0.61831223

  1/3 Trace(stress tensor):   1.70421616E-02

  Det(stress tensor)      :  -8.25565119E-01


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -1.47307754      0.61940001      0.90480401

          0.99946924      0.03229949     -0.00424133
          0.00220494      0.06282348      0.99802222
         -0.03250207      0.99750186     -0.06271892

2374 2375 2376 2377 2378 2379 2380 2381 2382 2383 2384 2385 2386 2387 2388 2389 2390 2391 2392 2393 2394 2395 2396 2397 2398 2399 2400