PROGRAM CPMD STARTED AT: Wed Jan 5 17:07:10 2005 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.2 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list@cpmd.org E-mail: cpmd@cpmd.org *** Jan 5 2005 -- 12:51:29 *** THE INPUT FILE IS: 2-proton-equilib.inp THIS JOB RUNS ON: fatsdomino THE CURRENT DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/11-h3op_h2o THE TEMPORARY DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/11-h3op_h2o THE PROCESS ID IS: 19532 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * short 200 step md at T=300K to get thermo info * ****************************************************************************** CAR-PARRINELLO MOLECULAR DYNAMICS PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS RESTART WITH LATEST RESTART FILE ITERATIVE ORTHOGONALIZATION MAXIT: 30 EPS: 1.00E-06 MAXIMUM NUMBER OF STEPS: 200 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 201 SELF-CONSISTENT STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 4.0000 TIME STEP FOR IONS: 4.0000 TRAJECTORIES ARE SAVED ON FILE EVERY 10 STEPS TRAJEC.xyz IS SAVED ON FILE EVERY 10 STEPS ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED ION DYNAMICS WITH RESCALING OF VELOCITIES TEMPERATURE(KELVIN): 4.000000E+02 TOLERANCE: 5.000000E+01 SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: SLATER (ALPHA = 0.66667) LDA CORRELATION: LEE, YANG & PARR [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)] GRADIENT CORRECTED FUNCTIONAL DENSITY THRESHOLD: 5.00000E-06 EXCHANGE ENERGY [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)] PARAMETER BETA: 0.004200 CORRELATION ENERGY [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)] *** DETSP| THE NEW SIZE OF THE PROGRAM IS 1744/ 50464 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 O 1.384602 -8.019997 4.135854 3 2 O -1.577354 -8.924609 8.256402 3 3 O 5.011175 -2.969515 -0.247365 3 4 O 6.164853 -8.435926 5.000593 3 5 O -8.949931 9.167061 -3.866190 3 6 O -4.520225 0.748898 7.413584 3 7 O -1.038026 -8.643607 -3.873749 3 8 O 4.305174 -6.412029 -8.251866 3 9 O -6.640875 -8.201411 4.599971 3 10 O -7.264485 1.025743 -4.720347 3 11 O 5.031395 4.296292 4.844124 3 12 O 7.615785 4.688410 -5.896701 3 13 O -2.529398 -1.532568 -0.389284 3 14 O 6.358172 -8.262449 -0.486415 3 15 O 1.401232 -1.177866 -3.551362 3 16 O 8.614316 6.852146 8.178545 3 17 O 2.731221 7.224422 -2.539225 3 18 O 1.445640 2.447195 8.011682 3 19 O -4.859052 5.866276 -9.229233 3 20 O -7.786994 6.153704 1.905978 3 21 O 0.849621 5.882339 2.668482 3 22 O 7.747499 0.043086 8.001289 3 23 O -1.021775 -4.576349 -7.491819 3 24 O -8.574443 -2.159957 -0.461093 3 25 O -3.029609 3.338012 1.083191 3 26 O -6.045800 -2.990680 -8.382258 3 27 O 1.056735 -2.792826 3.392247 3 28 O -3.479552 5.422380 -3.918914 3 29 O 1.760091 3.143559 -5.713964 3 30 O 9.231500 1.219818 3.550984 3 31 O -9.028166 -7.549455 -8.679700 3 32 O -5.548236 -6.085107 -0.137572 3 33 O 3.524528 -2.487068 7.914361 3 34 H 0.340907 -8.143018 5.706217 3 35 H 0.866061 -6.491587 3.152819 3 36 H -1.683179 -7.276390 9.174809 3 37 H -2.734434 -10.175985 9.072952 3 38 H 5.066922 -4.856407 -0.157981 3 39 H 6.747267 -2.303387 -0.583736 3 40 H 4.278529 -8.525310 4.926516 3 41 H 6.830037 -9.933723 5.941299 3 42 H -9.834701 7.541518 -4.248104 3 43 H -9.875141 10.080554 -2.494816 3 44 H -5.355106 0.721119 5.718500 3 45 H -5.099804 -0.737938 8.425721 3 46 H 0.384559 -9.612658 -3.094237 3 47 H -2.354599 -9.848118 -4.495847 3 48 H 5.945834 -7.199100 -7.742018 3 49 H 2.878809 -7.344231 -7.434938 3 50 H -8.072720 -7.116519 5.186353 3 51 H -5.217156 -8.088783 5.837553 3 52 H -6.789785 -0.073510 -6.182428 3 53 H -5.820923 2.169783 -4.297804 3 54 H 6.282772 2.975752 4.332386 3 55 H 5.719256 5.285375 6.299969 3 56 H 8.893995 3.482765 -5.200904 3 57 H 5.918433 3.858065 -5.928070 3 58 H -3.695548 -2.984633 -0.069353 3 59 H -3.279619 0.047432 0.326167 3 60 H 5.974558 -8.125822 1.358902 3 61 H 5.170290 -9.494739 -1.287092 3 62 H 2.918304 -1.977220 -2.757299 3 63 H -0.077101 -1.336414 -2.385023 3 64 H 10.480798 6.559617 8.143207 3 65 H 7.886582 6.087374 9.745884 3 66 H 2.511257 6.197545 -0.968296 3 67 H 2.567760 6.104004 -4.052139 3 68 H 2.297529 3.146394 6.476469 3 69 H -0.414228 2.761835 7.898299 3 70 H -4.420636 4.116957 -9.794072 3 71 H -4.527406 6.031438 -7.376167 3 72 H -7.647532 7.555125 3.166236 3 73 H -9.225642 6.503681 0.731702 3 74 H 2.471951 5.402349 3.510544 3 75 H 0.531958 7.728223 2.919438 3 76 H 8.451233 0.550099 6.322267 3 77 H 9.166116 -0.270798 9.209769 3 78 H -1.116072 -5.767444 -6.027659 3 79 H -0.010582 -3.056632 -7.003325 3 80 H -8.032280 -1.321296 -2.065282 3 81 H -7.506748 -3.689312 -0.157603 3 82 H -4.512477 4.426872 1.515371 3 83 H -1.452443 4.120359 1.769728 3 84 H -7.317964 -4.385487 -8.295519 3 85 H -4.305174 -3.725973 -8.400399 3 86 H 2.603098 -2.481588 2.351386 3 87 H -0.476778 -2.294694 2.406755 3 88 H -2.166760 4.227506 -4.567090 3 89 H -3.933465 4.957129 -2.144461 3 90 H 1.898797 1.530489 -4.739622 3 91 H 1.525954 2.753331 -7.548133 3 92 H 10.103798 2.816826 3.041514 3 93 H 9.359246 -0.042141 2.150319 3 94 H -8.388305 -8.099177 -6.988774 3 95 H -9.482645 -9.069929 -9.705822 3 96 H -5.645178 -6.951735 1.538804 3 97 H -5.530094 -7.378435 -1.515182 3 98 H 3.529441 -4.121492 8.935380 3 99 H 5.233218 -1.630645 7.668130 3 100 H 2.314536 -2.421873 6.415620 3 **************************************************************** NUMBER OF STATES: 132 NUMBER OF ELECTRONS: 264.00000 CHARGE: 1.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 ============================================================ | pseudopotential report: version 7.3.4 date 2- 3-2004 | ------------------------------------------------------------ | oxygen C-A + B88gx + LYPgc exchange-corr | | z = 8.00 zv = 6.00 exfact = 1.00000 | | etot = -31.57898 | | index orbital occupation energy | | 1 200 2.00 -1.75 | | 2 210 4.00 -0.66 | | keyps = 3 ifpcor = 0 | | rinner = 0.80 for L= 1 | | rinner = 0.80 for L= 2 | | rinner = 0.80 for L= 3 | | new generation scheme: | | nbeta = 4 kkbeta = 507 rcloc = 1.0000 | | ibeta l epsilon rcut iptype | | 1 0 -1.75 1.20 2 | | 2 0 -0.20 1.20 2 | | 3 1 -0.80 1.20 2 | | 4 1 0.20 1.20 2 | | npf = 8 ptryc = 10.000 | | lloc = 2 eloc = 0.000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used schroedinger equation | | ************logarithmic mesh************ | ============================================================ ============================================================ | pseudopotential report: version 7.3.4 date 10-23-2003 | ------------------------------------------------------------ | hydrogen C-A + B88gx + LYPgc exchange-corr | | z = 1.00 zv = 1.00 exfact = 1.00000 | | etot = -0.92437 | | index orbital occupation energy | | 1 100 1.00 -0.48 | | keyps = 3 ifpcor = 0 | | rinner = 0.80 for L= 1 | | new generation scheme: | | nbeta = 1 kkbeta = 371 rcloc = 0.8000 | | ibeta l epsilon rcut iptype | | 1 0 -0.48 0.80 2 | | npf = 6 ptryc = 10.000 | | lloc = 1 eloc = 0.000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used schroedinger equation | | ************logarithmic mesh************ | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * O 16.0000 1.2000 NO VANDERBILT * * H 2.0160 1.2000 NO VANDERBILT * **************************************************************** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 8248/ 73304 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 18.82150 CELL DIMENSION: 18.8215 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 6667.49578 LATTICE VECTOR A1(BOHR): 18.8215 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 18.8215 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 18.8215 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0531 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0531 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0531 REAL SPACE MESH: 72 72 72 WAVEFUNCTION CUTOFF(RYDBERG): 25.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 5.00) 125.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 6999 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 78686 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 19620/ 87404 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 30152/ 78840 kBYTES *** GENERATE ATOMIC BASIS SET O SLATER ORBITALS 2S ALPHA= 2.2458 OCCUPATION= 2.00 2P ALPHA= 2.2266 OCCUPATION= 4.00 H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 INITIALIZATION TIME: 8.21 SECONDS *** MDPT| THE NEW SIZE OF THE PROGRAM IS 31868/ 142972 kBYTES *** RV30| WARNING! NO WAVEFUNCTION VELOCITIES RESTART INFORMATION READ ON FILE ./RESTART.1 *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 46576/ 303228 kBYTES *** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 1.384602 -8.019997 4.135854 2 O -1.577354 -8.924609 8.256402 3 O 5.011175 -2.969515 -0.247365 4 O 6.164853 -8.435926 5.000593 5 O -8.949931 9.167061 -3.866190 6 O -4.520225 0.748898 7.413584 7 O -1.038026 -8.643607 -3.873749 8 O 4.305174 -6.412029 -8.251866 9 O -6.640875 -8.201411 4.599971 10 O -7.264485 1.025743 -4.720347 11 O 5.031395 4.296292 4.844124 12 O 7.615785 4.688410 -5.896701 13 O -2.529398 -1.532568 -0.389284 14 O 6.358172 -8.262449 -0.486415 15 O 1.401232 -1.177866 -3.551362 16 O 8.614316 6.852146 8.178545 17 O 2.731221 7.224422 -2.539225 18 O 1.445640 2.447195 8.011682 19 O -4.859052 5.866276 -9.229233 20 O -7.786994 6.153704 1.905978 21 O 0.849621 5.882339 2.668482 22 O 7.747499 0.043086 8.001289 23 O -1.021775 -4.576349 -7.491819 24 O -8.574443 -2.159957 -0.461093 25 O -3.029609 3.338012 1.083191 26 O -6.045800 -2.990680 -8.382258 27 O 1.056735 -2.792826 3.392247 28 O -3.479552 5.422380 -3.918914 29 O 1.760091 3.143559 -5.713964 30 O 9.231500 1.219818 3.550984 31 O -9.028166 -7.549455 -8.679700 32 O -5.548236 -6.085107 -0.137572 33 O 3.524528 -2.487068 7.914361 34 H 0.340907 -8.143018 5.706217 35 H 0.866061 -6.491587 3.152819 36 H -1.683179 -7.276390 9.174809 37 H -2.734434 -10.175985 9.072952 38 H 5.066922 -4.856407 -0.157981 39 H 6.747267 -2.303387 -0.583736 40 H 4.278529 -8.525310 4.926516 41 H 6.830037 -9.933723 5.941299 42 H -9.834701 7.541518 -4.248104 43 H -9.875141 10.080554 -2.494816 44 H -5.355106 0.721119 5.718500 45 H -5.099804 -0.737938 8.425721 46 H 0.384559 -9.612658 -3.094237 47 H -2.354599 -9.848118 -4.495847 48 H 5.945834 -7.199100 -7.742018 49 H 2.878809 -7.344231 -7.434938 50 H -8.072720 -7.116519 5.186353 51 H -5.217156 -8.088783 5.837553 52 H -6.789785 -0.073510 -6.182428 53 H -5.820923 2.169783 -4.297804 54 H 6.282772 2.975752 4.332386 55 H 5.719256 5.285375 6.299969 56 H 8.893995 3.482765 -5.200904 57 H 5.918433 3.858065 -5.928070 58 H -3.695548 -2.984633 -0.069353 59 H -3.279619 0.047432 0.326167 60 H 5.974558 -8.125822 1.358902 61 H 5.170290 -9.494739 -1.287092 62 H 2.918304 -1.977220 -2.757299 63 H -0.077101 -1.336414 -2.385023 64 H 10.480798 6.559617 8.143207 65 H 7.886582 6.087374 9.745884 66 H 2.511257 6.197545 -0.968296 67 H 2.567760 6.104004 -4.052139 68 H 2.297529 3.146394 6.476469 69 H -0.414228 2.761835 7.898299 70 H -4.420636 4.116957 -9.794072 71 H -4.527406 6.031438 -7.376167 72 H -7.647532 7.555125 3.166236 73 H -9.225642 6.503681 0.731702 74 H 2.471951 5.402349 3.510544 75 H 0.531958 7.728223 2.919438 76 H 8.451233 0.550099 6.322267 77 H 9.166116 -0.270798 9.209769 78 H -1.116072 -5.767444 -6.027659 79 H -0.010582 -3.056632 -7.003325 80 H -8.032280 -1.321296 -2.065282 81 H -7.506748 -3.689312 -0.157603 82 H -4.512477 4.426872 1.515371 83 H -1.452443 4.120359 1.769728 84 H -7.317964 -4.385487 -8.295519 85 H -4.305174 -3.725973 -8.400399 86 H 2.603098 -2.481588 2.351386 87 H -0.476778 -2.294694 2.406755 88 H -2.166760 4.227506 -4.567090 89 H -3.933465 4.957129 -2.144461 90 H 1.898797 1.530489 -4.739622 91 H 1.525954 2.753331 -7.548133 92 H 10.103798 2.816826 3.041514 93 H 9.359246 -0.042141 2.150319 94 H -8.388305 -8.099177 -6.988774 95 H -9.482645 -9.069929 -9.705822 96 H -5.645178 -6.951735 1.538804 97 H -5.530094 -7.378435 -1.515182 98 H 3.529441 -4.121492 8.935380 99 H 5.233218 -1.630645 7.668130 100 H 2.314536 -2.421873 6.415620 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 297 EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 1.384602 -8.019997 4.135854 2 O -1.577354 -8.924609 8.256402 3 O 5.011175 -2.969515 -0.247365 4 O 6.164853 -8.435926 5.000593 5 O -8.949931 9.167061 -3.866190 6 O -4.520225 0.748898 7.413584 7 O -1.038026 -8.643607 -3.873749 8 O 4.305174 -6.412029 -8.251866 9 O -6.640875 -8.201411 4.599971 10 O -7.264485 1.025743 -4.720347 11 O 5.031395 4.296292 4.844124 12 O 7.615785 4.688410 -5.896701 13 O -2.529398 -1.532568 -0.389284 14 O 6.358172 -8.262449 -0.486415 15 O 1.401232 -1.177866 -3.551362 16 O 8.614316 6.852146 8.178545 17 O 2.731221 7.224422 -2.539225 18 O 1.445640 2.447195 8.011682 19 O -4.859052 5.866276 -9.229233 20 O -7.786994 6.153704 1.905978 21 O 0.849621 5.882339 2.668482 22 O 7.747499 0.043086 8.001289 23 O -1.021775 -4.576349 -7.491819 24 O -8.574443 -2.159957 -0.461093 25 O -3.029609 3.338012 1.083191 26 O -6.045800 -2.990680 -8.382258 27 O 1.056735 -2.792826 3.392247 28 O -3.479552 5.422380 -3.918914 29 O 1.760091 3.143559 -5.713964 30 O 9.231500 1.219818 3.550984 31 O -9.028166 -7.549455 -8.679700 32 O -5.548236 -6.085107 -0.137572 33 O 3.524528 -2.487068 7.914361 34 H 0.340907 -8.143018 5.706217 35 H 0.866061 -6.491587 3.152819 36 H -1.683179 -7.276390 9.174809 37 H -2.734434 -10.175985 9.072952 38 H 5.066922 -4.856407 -0.157981 39 H 6.747267 -2.303387 -0.583736 40 H 4.278529 -8.525310 4.926516 41 H 6.830037 -9.933723 5.941299 42 H -9.834701 7.541518 -4.248104 43 H -9.875141 10.080554 -2.494816 44 H -5.355106 0.721119 5.718500 45 H -5.099804 -0.737938 8.425721 46 H 0.384559 -9.612658 -3.094237 47 H -2.354599 -9.848118 -4.495847 48 H 5.945834 -7.199100 -7.742018 49 H 2.878809 -7.344231 -7.434938 50 H -8.072720 -7.116519 5.186353 51 H -5.217156 -8.088783 5.837553 52 H -6.789785 -0.073510 -6.182428 53 H -5.820923 2.169783 -4.297804 54 H 6.282772 2.975752 4.332386 55 H 5.719256 5.285375 6.299969 56 H 8.893995 3.482765 -5.200904 57 H 5.918433 3.858065 -5.928070 58 H -3.695548 -2.984633 -0.069353 59 H -3.279619 0.047432 0.326167 60 H 5.974558 -8.125822 1.358902 61 H 5.170290 -9.494739 -1.287092 62 H 2.918304 -1.977220 -2.757299 63 H -0.077101 -1.336414 -2.385023 64 H 10.480798 6.559617 8.143207 65 H 7.886582 6.087374 9.745884 66 H 2.511257 6.197545 -0.968296 67 H 2.567760 6.104004 -4.052139 68 H 2.297529 3.146394 6.476469 69 H -0.414228 2.761835 7.898299 70 H -4.420636 4.116957 -9.794072 71 H -4.527406 6.031438 -7.376167 72 H -7.647532 7.555125 3.166236 73 H -9.225642 6.503681 0.731702 74 H 2.471951 5.402349 3.510544 75 H 0.531958 7.728223 2.919438 76 H 8.451233 0.550099 6.322267 77 H 9.166116 -0.270798 9.209769 78 H -1.116072 -5.767444 -6.027659 79 H -0.010582 -3.056632 -7.003325 80 H -8.032280 -1.321296 -2.065282 81 H -7.506748 -3.689312 -0.157603 82 H -4.512477 4.426872 1.515371 83 H -1.452443 4.120359 1.769728 84 H -7.317964 -4.385487 -8.295519 85 H -4.305174 -3.725973 -8.400399 86 H 2.603098 -2.481588 2.351386 87 H -0.476778 -2.294694 2.406755 88 H -2.166760 4.227506 -4.567090 89 H -3.933465 4.957129 -2.144461 90 H 1.898797 1.530489 -4.739622 91 H 1.525954 2.753331 -7.548133 92 H 10.103798 2.816826 3.041514 93 H 9.359246 -0.042141 2.150319 94 H -8.388305 -8.099177 -6.988774 95 H -9.482645 -9.069929 -9.705822 96 H -5.645178 -6.951735 1.538804 97 H -5.530094 -7.378435 -1.515182 98 H 3.529441 -4.121492 8.935380 99 H 5.233218 -1.630645 7.668130 100 H 2.314536 -2.421873 6.415620 **************************************************************** CPU TIME FOR INITIALIZATION: 26.14 SECONDS ATOM COORDINATES GRADIENTS (-FORCES) 1 O 1.3841 -8.0188 4.1363 -6.080E-03 -1.937E-02 -1.426E-02 2 O -1.5759 -8.9252 8.2560 -3.385E-02 1.958E-02 6.248E-03 3 O 5.0097 -2.9693 -0.2468 7.818E-03 -4.104E-03 -7.493E-03 4 O 6.1654 -8.4368 5.0012 1.772E-03 2.186E-03 -5.236E-03 5 O -8.9495 9.1660 -3.8669 7.136E-03 1.290E-02 1.078E-02 6 O -4.5202 0.7472 7.4133 1.130E-03 3.374E-02 -6.733E-03 7 O -1.0375 -8.6443 -3.8752 -3.149E-02 2.172E-02 4.506E-03 8 O 4.3057 -6.4132 -8.2513 -2.452E-02 4.432E-03 7.882E-03 9 O -6.6416 -8.2011 4.6002 1.661E-02 2.948E-03 2.072E-03 10 O -7.2637 1.0239 -4.7196 -6.761E-03 2.730E-02 -7.001E-03 11 O 5.0312 4.2978 4.8437 5.563E-03 -1.911E-02 1.108E-02 12 O 7.6164 4.6891 -5.8960 -1.769E-02 -1.065E-02 -9.454E-03 13 O -2.5287 -1.5332 -0.3905 -2.438E-02 -4.257E-04 3.189E-02 14 O 6.3593 -8.2620 -0.4875 -2.460E-02 -3.224E-04 2.153E-02 15 O 1.4002 -1.1771 -3.5518 1.716E-02 -1.326E-02 -2.848E-04 16 O 8.6137 6.8537 8.1782 3.955E-03 -2.298E-02 -2.098E-03 17 O 2.7320 7.2240 -2.5384 -3.909E-03 5.459E-03 -6.612E-03 18 O 1.4453 2.4480 8.0123 -2.203E-02 -3.953E-03 -1.381E-02 19 O -4.8606 5.8670 -9.2288 2.643E-02 -8.841E-03 -6.869E-03 20 O -7.7871 6.1554 1.9064 -2.642E-03 -2.825E-02 -6.192E-03 21 O 0.8488 5.8819 2.6669 1.470E-02 9.064E-03 1.033E-02 22 O 7.7476 0.0444 8.0014 3.240E-03 -2.696E-02 1.387E-02 23 O -1.0226 -4.5776 -7.4918 1.084E-02 2.318E-02 -9.678E-03 24 O -8.5758 -2.1595 -0.4604 1.271E-02 6.646E-03 -1.507E-02 25 O -3.0285 3.3381 1.0820 -4.902E-02 -2.498E-03 3.851E-03 26 O -6.0468 -2.9911 -8.3827 1.259E-02 7.976E-03 7.508E-03 27 O 1.0585 -2.7923 3.3914 -2.615E-02 -9.892E-03 1.907E-02 28 O -3.4793 5.4224 -3.9191 -1.148E-02 -1.479E-02 -1.147E-02 29 O 1.7619 3.1437 -5.7150 -2.589E-02 1.950E-02 7.502E-03 30 O 9.2319 1.2208 3.5503 -2.869E-03 -6.746E-03 -1.041E-03 31 O -9.0294 -7.5499 -8.6803 2.345E-02 2.634E-02 2.274E-02 32 O -5.5486 -6.0853 -0.1360 1.011E-02 -7.745E-03 -3.173E-02 33 O 3.5254 -2.4866 7.9150 -2.958E-02 3.346E-03 -2.314E-02 34 H 0.3418 -8.1440 5.7075 -2.757E-03 -2.862E-04 -5.234E-03 35 H 0.8623 -6.4926 3.1561 6.396E-03 -9.414E-04 1.102E-02 36 H -1.6801 -7.2779 9.1767 7.918E-04 -1.072E-02 -2.898E-03 37 H -2.7346-10.1752 9.0746 5.965E-03 2.068E-03 -1.041E-02 38 H 5.0715 -4.8569 -0.1594 9.719E-03 1.081E-02 -8.979E-03 39 H 6.7455 -2.3038 -0.5806 -1.027E-03 -1.587E-02 2.644E-03 40 H 4.2770 -8.5224 4.9206 5.597E-03 2.756E-03 5.398E-03 41 H 6.8298 -9.9340 5.9427 -6.478E-03 1.392E-02 -9.277E-03 42 H -9.8390 7.5444 -4.2484 1.258E-03 9.474E-03 3.043E-03 43 H -9.8740 10.0786 -2.4955 -2.734E-03 -8.149E-03 -6.330E-03 44 H -5.3546 0.7171 5.7198 6.544E-03 3.790E-04 1.731E-02 45 H -5.1013 -0.7376 8.4280 -4.599E-03 2.612E-03 -9.614E-03 46 H 0.3838 -9.6120 -3.0945 -4.734E-03 -6.061E-03 -2.606E-03 47 H -2.3567 -9.8511 -4.4972 2.060E-02 5.368E-03 1.625E-02 48 H 5.9458 -7.2002 -7.7412 -4.775E-03 1.009E-02 -8.518E-03 49 H 2.8789 -7.3505 -7.4341 1.556E-02 1.403E-02 -7.491E-03 50 H -8.0723 -7.1179 5.1872 1.099E-02 -7.782E-03 2.228E-04 51 H -5.2174 -8.0867 5.8396 -1.141E-02 -1.584E-03 -6.461E-03 52 H -6.7895 -0.0724 -6.1828 4.466E-03 2.460E-03 8.101E-03 53 H -5.8237 2.1749 -4.2992 -7.245E-03 -1.147E-02 -8.324E-03 54 H 6.2816 2.9751 4.3311 -3.639E-03 1.058E-02 4.486E-03 55 H 5.7196 5.2842 6.3002 5.181E-03 -1.385E-02 -1.413E-02 56 H 8.8905 3.4827 -5.2002 -4.266E-03 -4.932E-03 -9.815E-03 57 H 5.9181 3.8553 -5.9293 1.123E-02 4.562E-03 4.929E-03 58 H -3.7002 -2.9837 -0.0663 1.075E-02 6.508E-03 -9.937E-03 59 H -3.2814 0.0484 0.3275 7.276E-03 -2.430E-03 -4.721E-03 60 H 5.9754 -8.1260 1.3623 7.794E-03 -1.285E-02 -6.449E-03 61 H 5.1687 -9.4958 -1.2835 5.553E-05 6.079E-03 3.656E-03 62 H 2.9170 -1.9774 -2.7559 -9.719E-03 2.352E-03 3.122E-03 63 H -0.0800 -1.3405 -2.3824 7.569E-03 2.772E-04 -1.799E-03 64 H 10.4773 6.5576 8.1398 -6.112E-03 -9.124E-03 1.022E-02 65 H 7.8890 6.0898 9.7453 1.372E-02 -5.946E-03 3.861E-03 66 H 2.5139 6.2003 -0.9685 -8.215E-03 7.807E-04 -8.421E-03 67 H 2.5665 6.1038 -4.0524 -5.234E-04 -6.582E-03 9.930E-03 68 H 2.3004 3.1490 6.4763 -6.940E-03 -6.420E-03 1.283E-02 69 H -0.4174 2.7591 7.8984 2.045E-02 -4.195E-03 -9.949E-03 70 H -4.4202 4.1150 -9.7934 -4.668E-03 7.154E-03 3.623E-03 71 H -4.5286 6.0304 -7.3772 -5.068E-03 -1.029E-02 -6.728E-03 72 H -7.6511 7.5551 3.1688 -8.585E-04 2.582E-04 -1.024E-02 73 H -9.2218 6.5004 0.7296 1.185E-02 5.845E-03 1.356E-02 74 H 2.4708 5.4021 3.5129 -3.968E-03 5.525E-03 -5.529E-03 75 H 0.5264 7.7267 2.9221 1.281E-02 -5.647E-03 2.044E-03 76 H 8.4542 0.5540 6.3225 6.073E-03 -6.828E-03 2.717E-03 77 H 9.1661 -0.2714 9.2114 -1.617E-02 1.195E-03 -1.844E-02 78 H -1.1153 -5.7640 -6.0270 6.458E-03 1.949E-03 6.519E-03 79 H -0.0136 -3.0553 -7.0018 -5.649E-03 -1.538E-02 4.580E-03 80 H -8.0285 -1.3195 -2.0658 -8.290E-04 -4.988E-03 1.001E-02 81 H -7.5052 -3.6931 -0.1568 -5.410E-03 2.564E-03 -1.034E-02 82 H -4.5111 4.4264 1.5238 1.089E-02 -6.863E-03 -2.338E-03 83 H -1.4539 4.1191 1.7700 3.884E-03 8.818E-03 4.819E-03 84 H -7.3162 -4.3858 -8.2925 5.433E-03 -9.578E-04 -9.574E-03 85 H -4.3054 -3.7314 -8.3993 -4.041E-03 2.891E-03 9.839E-03 86 H 2.6034 -2.4814 2.3515 -7.090E-03 1.845E-04 -6.938E-03 87 H -0.4753 -2.2928 2.4025 1.050E-02 2.823E-03 1.612E-03 88 H -2.1645 4.2311 -4.5659 1.079E-03 4.818E-03 1.303E-02 89 H -3.9345 4.9587 -2.1462 1.537E-02 -2.068E-03 -5.653E-03 90 H 1.8965 1.5305 -4.7423 -5.554E-03 -9.307E-03 2.417E-03 91 H 1.5294 2.7517 -7.5508 5.562E-03 1.915E-03 4.231E-03 92 H 10.1033 2.8180 3.0455 -1.490E-03 -2.603E-03 -4.978E-03 93 H 9.3588 -0.0432 2.1524 6.401E-03 1.890E-03 -2.798E-03 94 H -8.3871 -8.1029 -6.9851 -1.280E-02 -4.253E-03 -1.069E-02 95 H -9.4796 -9.0710 -9.7057 -4.534E-05 3.331E-03 1.005E-02 96 H -5.6463 -6.9511 1.5367 -1.440E-03 -5.321E-03 -2.601E-03 97 H -5.5281 -7.3809 -1.5169 1.861E-04 1.346E-02 1.660E-02 98 H 3.5274 -4.1186 8.9310 1.455E-02 -1.144E-02 4.362E-03 99 H 5.2360 -1.6286 7.6674 6.831E-03 2.571E-03 8.635E-03 100 H 2.3145 -2.4217 6.4128 5.963E-03 -1.185E-03 4.565E-03 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 264.000000 IN R-SPACE = 264.000000 VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM) ATOM TYPE NR. OF ATOMS CHARGE O 33 0.833 H 67 0.028 (K+E1+L+N+X) TOTAL ENERGY = -568.57987646 A.U. (K) KINETIC ENERGY = 259.64782811 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -378.63909710 A.U. (S) ESELF = 417.40693732 A.U. (R) ESR = 25.04078754 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -460.51590432 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 149.50356431 A.U. (X) EXCHANGE-CORRELATION ENERGY = -138.57626747 A.U. GRADIENT CORRECTION ENERGY = -7.30007380 A.U. NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU 1 0.00005 398.1 -568.57988 -568.39268 -568.39264 0.112E-04 25.55 2 0.00065 392.8 -568.57790 -568.39320 -568.39254 0.446E-04 25.54 3 0.00256 385.3 -568.57626 -568.39505 -568.39250 0.999E-04 25.54 4 0.00573 377.3 -568.57566 -568.39825 -568.39252 0.177E-03 25.54 5 0.00925 370.0 -568.57581 -568.40181 -568.39257 0.274E-03 25.53 6 0.01197 364.5 -568.57597 -568.40456 -568.39259 0.392E-03 25.54 7 0.01330 361.1 -568.57571 -568.40590 -568.39259 0.530E-03 25.56 8 0.01332 359.8 -568.57507 -568.40590 -568.39258 0.688E-03 25.51 9 0.01247 359.9 -568.57426 -568.40503 -568.39256 0.866E-03 25.56 10 0.01125 360.8 -568.57347 -568.40381 -568.39256 0.106E-02 25.55 11 0.01003 361.8 -568.57272 -568.40260 -568.39257 0.128E-02 25.57 12 0.00902 362.3 -568.57198 -568.40159 -568.39257 0.152E-02 25.54 13 0.00829 362.2 -568.57118 -568.40087 -568.39257 0.178E-02 25.57 14 0.00785 361.2 -568.57028 -568.40042 -568.39257 0.206E-02 25.54 15 0.00764 359.6 -568.56931 -568.40021 -568.39257 0.235E-02 25.55 16 0.00760 357.5 -568.56829 -568.40017 -568.39257 0.267E-02 25.55 17 0.00764 355.2 -568.56725 -568.40021 -568.39257 0.300E-02 25.55 18 0.00768 352.9 -568.56621 -568.40025 -568.39257 0.335E-02 25.55 19 0.00767 350.8 -568.56517 -568.40023 -568.39256 0.372E-02 25.56 20 0.00758 400.0 -568.56415 -568.37605 -568.36848 0.411E-02 25.54 21 0.00748 398.0 -568.56310 -568.37595 -568.36848 0.455E-02 25.56 22 0.00743 395.9 -568.56208 -568.37591 -568.36848 0.500E-02 25.56 23 0.00744 393.8 -568.56112 -568.37592 -568.36848 0.548E-02 25.56 24 0.00748 391.8 -568.56020 -568.37596 -568.36848 0.597E-02 25.57 25 0.00753 389.8 -568.55932 -568.37600 -568.36848 0.648E-02 25.51 26 0.00755 388.0 -568.55848 -568.37603 -568.36848 0.701E-02 25.57 27 0.00753 386.3 -568.55767 -568.37601 -568.36848 0.756E-02 25.57 28 0.00749 384.8 -568.55691 -568.37596 -568.36848 0.813E-02 25.52 29 0.00743 383.4 -568.55621 -568.37590 -568.36848 0.871E-02 25.57 30 0.00736 382.2 -568.55558 -568.37584 -568.36847 0.931E-02 25.57 31 0.00731 381.1 -568.55502 -568.37579 -568.36847 0.993E-02 25.58 32 0.00729 380.2 -568.55454 -568.37576 -568.36847 0.106E-01 25.56 33 0.00729 379.3 -568.55414 -568.37577 -568.36847 0.112E-01 25.55 34 0.00732 378.6 -568.55382 -568.37579 -568.36847 0.119E-01 25.52 35 0.00736 378.0 -568.55358 -568.37583 -568.36847 0.126E-01 25.58 36 0.00741 377.5 -568.55341 -568.37588 -568.36847 0.133E-01 25.55 37 0.00746 377.2 -568.55333 -568.37594 -568.36847 0.140E-01 25.54 38 0.00752 377.1 -568.55332 -568.37600 -568.36847 0.147E-01 25.56 39 0.00758 377.1 -568.55341 -568.37606 -568.36847 0.155E-01 25.54 40 0.00764 377.4 -568.55358 -568.37612 -568.36847 0.162E-01 25.52 41 0.00770 377.8 -568.55384 -568.37617 -568.36847 0.170E-01 25.57 42 0.00775 378.4 -568.55418 -568.37622 -568.36847 0.178E-01 25.55 43 0.00779 379.2 -568.55460 -568.37627 -568.36848 0.186E-01 25.54 44 0.00783 380.2 -568.55510 -568.37630 -568.36848 0.194E-01 25.60 45 0.00784 381.4 -568.55565 -568.37632 -568.36848 0.203E-01 25.56 46 0.00784 382.7 -568.55627 -568.37632 -568.36848 0.211E-01 25.52 47 0.00783 384.1 -568.55694 -568.37631 -568.36848 0.220E-01 25.52 48 0.00782 385.7 -568.55766 -568.37630 -568.36848 0.229E-01 25.52 49 0.00782 387.3 -568.55843 -568.37629 -568.36848 0.238E-01 25.56 50 0.00781 389.0 -568.55923 -568.37629 -568.36848 0.247E-01 25.52 51 0.00780 390.8 -568.56006 -568.37628 -568.36848 0.256E-01 25.57 52 0.00781 392.6 -568.56090 -568.37629 -568.36848 0.266E-01 25.53 53 0.00782 394.4 -568.56176 -568.37630 -568.36848 0.276E-01 25.56 54 0.00784 396.2 -568.56263 -568.37632 -568.36848 0.286E-01 25.53 55 0.00787 398.0 -568.56350 -568.37636 -568.36848 0.296E-01 25.56 56 0.00791 399.7 -568.56435 -568.37639 -568.36848 0.306E-01 25.57 57 0.00794 401.4 -568.56519 -568.37642 -568.36848 0.316E-01 25.57 58 0.00797 403.1 -568.56599 -568.37645 -568.36848 0.327E-01 25.57 59 0.00800 404.6 -568.56676 -568.37648 -568.36848 0.338E-01 25.54 60 0.00803 406.1 -568.56749 -568.37651 -568.36848 0.349E-01 25.56 61 0.00806 407.5 -568.56817 -568.37654 -568.36848 0.360E-01 25.57 62 0.00808 408.8 -568.56879 -568.37657 -568.36848 0.371E-01 25.54 63 0.00810 409.9 -568.56935 -568.37659 -568.36848 0.383E-01 25.55 64 0.00812 410.9 -568.56984 -568.37661 -568.36848 0.394E-01 25.51 65 0.00813 411.8 -568.57025 -568.37662 -568.36848 0.406E-01 25.56 66 0.00814 412.5 -568.57058 -568.37663 -568.36848 0.418E-01 25.56 67 0.00816 413.0 -568.57083 -568.37664 -568.36848 0.430E-01 25.53 68 0.00818 413.3 -568.57101 -568.37666 -568.36849 0.443E-01 25.55 69 0.00819 413.4 -568.57109 -568.37668 -568.36849 0.455E-01 25.54 70 0.00820 413.4 -568.57108 -568.37669 -568.36849 0.468E-01 25.54 71 0.00821 413.1 -568.57097 -568.37669 -568.36848 0.481E-01 25.58 72 0.00821 412.7 -568.57077 -568.37670 -568.36849 0.494E-01 25.54 73 0.00822 412.1 -568.57049 -568.37671 -568.36849 0.507E-01 25.60 74 0.00822 411.3 -568.57012 -568.37671 -568.36849 0.520E-01 25.54 75 0.00821 410.3 -568.56964 -568.37669 -568.36849 0.534E-01 25.54 76 0.00818 409.2 -568.56907 -568.37667 -568.36848 0.548E-01 25.56 77 0.00816 407.8 -568.56843 -568.37664 -568.36848 0.562E-01 25.55 78 0.00814 406.4 -568.56771 -568.37662 -568.36848 0.576E-01 25.54 79 0.00812 404.7 -568.56692 -568.37660 -568.36848 0.590E-01 25.54 80 0.00809 402.9 -568.56605 -568.37658 -568.36848 0.604E-01 25.54 81 0.00806 401.0 -568.56511 -568.37654 -568.36848 0.619E-01 25.56 82 0.00802 399.0 -568.56411 -568.37650 -568.36848 0.633E-01 25.57 83 0.00798 396.8 -568.56306 -568.37647 -568.36848 0.648E-01 25.56 84 0.00795 394.5 -568.56196 -568.37643 -568.36848 0.663E-01 25.57 85 0.00792 392.2 -568.56083 -568.37640 -568.36848 0.678E-01 25.54 86 0.00788 389.8 -568.55966 -568.37637 -568.36848 0.693E-01 25.55 87 0.00785 387.3 -568.55846 -568.37633 -568.36848 0.708E-01 25.56 88 0.00781 384.8 -568.55725 -568.37629 -568.36848 0.724E-01 25.54 89 0.00778 382.3 -568.55603 -568.37626 -568.36848 0.739E-01 25.54 90 0.00776 379.8 -568.55481 -568.37624 -568.36848 0.755E-01 25.58 91 0.00773 377.2 -568.55360 -568.37621 -568.36848 0.770E-01 25.54 92 0.00770 374.7 -568.55240 -568.37618 -568.36848 0.786E-01 25.53 93 0.00768 372.3 -568.55122 -568.37615 -568.36848 0.802E-01 25.55 94 0.00765 369.9 -568.55007 -568.37613 -568.36848 0.818E-01 25.53 95 0.00763 367.6 -568.54897 -568.37611 -568.36848 0.834E-01 25.56 96 0.00761 365.4 -568.54791 -568.37609 -568.36848 0.850E-01 25.53 97 0.00759 363.3 -568.54690 -568.37606 -568.36848 0.866E-01 25.55 98 0.00756 361.3 -568.54595 -568.37603 -568.36848 0.882E-01 25.52 99 0.00752 359.5 -568.54506 -568.37600 -568.36848 0.899E-01 25.55 100 0.00747 357.9 -568.54423 -568.37595 -568.36848 0.915E-01 25.54 101 0.00743 356.3 -568.54347 -568.37591 -568.36847 0.931E-01 25.53 102 0.00741 355.0 -568.54280 -568.37588 -568.36847 0.948E-01 25.57 103 0.00740 353.8 -568.54222 -568.37587 -568.36847 0.964E-01 25.55 104 0.00740 352.7 -568.54173 -568.37587 -568.36847 0.981E-01 25.56 105 0.00740 351.9 -568.54133 -568.37587 -568.36847 0.997E-01 25.54 106 0.00739 351.2 -568.54100 -568.37587 -568.36847 0.101E+00 25.55 107 0.00739 350.7 -568.54076 -568.37586 -568.36847 0.103E+00 25.54 108 0.00739 350.4 -568.54063 -568.37587 -568.36847 0.105E+00 25.50 109 0.00741 350.3 -568.54060 -568.37588 -568.36847 0.106E+00 25.56 110 0.00743 350.4 -568.54067 -568.37590 -568.36847 0.108E+00 25.57 111 0.00745 350.7 -568.54082 -568.37592 -568.36847 0.110E+00 25.55 112 0.00746 351.2 -568.54106 -568.37593 -568.36847 0.111E+00 25.51 113 0.00747 351.8 -568.54139 -568.37594 -568.36847 0.113E+00 25.52 114 0.00749 352.7 -568.54180 -568.37596 -568.36847 0.115E+00 25.56 115 0.00751 353.7 -568.54231 -568.37599 -568.36848 0.116E+00 25.54 116 0.00754 354.9 -568.54289 -568.37601 -568.36848 0.118E+00 25.57 117 0.00755 356.2 -568.54352 -568.37603 -568.36848 0.120E+00 25.54 118 0.00756 357.7 -568.54422 -568.37603 -568.36848 0.122E+00 25.57 119 0.00758 359.3 -568.54499 -568.37605 -568.36848 0.123E+00 25.53 120 0.00760 361.0 -568.54583 -568.37608 -568.36848 0.125E+00 25.57 121 0.00764 362.8 -568.54671 -568.37611 -568.36848 0.127E+00 25.53 122 0.00766 364.7 -568.54764 -568.37614 -568.36848 0.128E+00 25.52 123 0.00768 366.7 -568.54859 -568.37616 -568.36848 0.130E+00 25.55 124 0.00771 368.7 -568.54957 -568.37619 -568.36848 0.132E+00 25.56 125 0.00774 370.8 -568.55057 -568.37622 -568.36848 0.134E+00 25.52 126 0.00778 372.9 -568.55160 -568.37626 -568.36848 0.135E+00 25.54 127 0.00782 375.0 -568.55263 -568.37631 -568.36848 0.137E+00 25.55 128 0.00786 377.1 -568.55365 -568.37634 -568.36848 0.139E+00 25.53 129 0.00789 379.1 -568.55466 -568.37637 -568.36848 0.141E+00 25.57 130 0.00792 381.2 -568.55564 -568.37640 -568.36848 0.142E+00 25.53 131 0.00795 383.1 -568.55659 -568.37643 -568.36848 0.144E+00 25.55 132 0.00798 385.0 -568.55753 -568.37646 -568.36848 0.146E+00 25.55 133 0.00801 386.9 -568.55842 -568.37649 -568.36848 0.148E+00 25.55 134 0.00803 388.6 -568.55927 -568.37651 -568.36848 0.149E+00 25.54 135 0.00804 390.3 -568.56005 -568.37653 -568.36848 0.151E+00 25.55 136 0.00805 391.8 -568.56078 -568.37653 -568.36848 0.153E+00 25.54 137 0.00806 393.2 -568.56144 -568.37654 -568.36848 0.155E+00 25.56 138 0.00807 394.5 -568.56204 -568.37655 -568.36848 0.157E+00 25.54 139 0.00809 395.6 -568.56258 -568.37657 -568.36848 0.158E+00 25.55 140 0.00810 396.5 -568.56303 -568.37659 -568.36848 0.160E+00 25.56 141 0.00812 397.3 -568.56341 -568.37660 -568.36848 0.162E+00 25.54 142 0.00813 397.9 -568.56370 -568.37662 -568.36849 0.164E+00 25.57 143 0.00814 398.3 -568.56391 -568.37662 -568.36848 0.166E+00 25.57 144 0.00814 398.5 -568.56403 -568.37663 -568.36848 0.168E+00 25.57 145 0.00815 398.6 -568.56408 -568.37663 -568.36848 0.169E+00 25.58 146 0.00815 398.5 -568.56404 -568.37663 -568.36849 0.171E+00 25.53 147 0.00815 398.2 -568.56391 -568.37663 -568.36849 0.173E+00 25.56 148 0.00814 397.8 -568.56369 -568.37663 -568.36848 0.175E+00 25.57 149 0.00813 397.2 -568.56338 -568.37662 -568.36848 0.177E+00 25.57 150 0.00813 396.4 -568.56300 -568.37661 -568.36848 0.179E+00 25.57 151 0.00812 395.4 -568.56255 -568.37660 -568.36848 0.181E+00 25.53 152 0.00811 394.3 -568.56201 -568.37659 -568.36848 0.183E+00 25.53 153 0.00808 393.1 -568.56141 -568.37657 -568.36848 0.185E+00 25.55 154 0.00805 391.7 -568.56073 -568.37653 -568.36848 0.186E+00 25.56 155 0.00801 390.2 -568.55999 -568.37649 -568.36848 0.188E+00 25.58 156 0.00796 388.6 -568.55919 -568.37645 -568.36848 0.190E+00 25.56 157 0.00792 386.9 -568.55833 -568.37640 -568.36848 0.192E+00 25.54 158 0.00787 385.1 -568.55744 -568.37636 -568.36848 0.194E+00 25.56 159 0.00784 383.2 -568.55650 -568.37632 -568.36848 0.196E+00 25.55 160 0.00780 381.2 -568.55552 -568.37628 -568.36848 0.198E+00 25.51 161 0.00778 379.1 -568.55452 -568.37626 -568.36848 0.200E+00 25.59 162 0.00775 377.0 -568.55350 -568.37623 -568.36848 0.202E+00 25.55 163 0.00773 374.8 -568.55246 -568.37621 -568.36848 0.204E+00 25.52 164 0.00770 372.6 -568.55140 -568.37618 -568.36848 0.206E+00 25.56 165 0.00766 370.4 -568.55032 -568.37614 -568.36848 0.208E+00 25.57 166 0.00762 368.2 -568.54925 -568.37610 -568.36848 0.210E+00 25.56 167 0.00756 366.0 -568.54817 -568.37604 -568.36848 0.212E+00 25.55 168 0.00751 363.9 -568.54712 -568.37599 -568.36848 0.214E+00 25.53 169 0.00747 361.8 -568.54608 -568.37594 -568.36848 0.216E+00 25.55 170 0.00743 359.8 -568.54508 -568.37590 -568.36848 0.218E+00 25.55 171 0.00739 357.8 -568.54410 -568.37587 -568.36848 0.220E+00 25.55 172 0.00736 355.8 -568.54316 -568.37584 -568.36848 0.222E+00 25.52 173 0.00732 354.0 -568.54224 -568.37580 -568.36848 0.224E+00 25.55 174 0.00729 352.2 -568.54136 -568.37576 -568.36848 0.226E+00 25.54 175 0.00726 350.5 -568.54053 -568.37573 -568.36848 0.228E+00 25.52 176 0.00723 400.0 -568.53975 -568.35165 -568.34442 0.230E+00 25.55 177 0.00726 398.3 -568.53896 -568.35168 -568.34442 0.232E+00 25.54 178 0.00737 396.4 -568.53820 -568.35179 -568.34442 0.234E+00 25.59 179 0.00755 394.5 -568.53748 -568.35197 -568.34442 0.236E+00 25.52 180 0.00775 392.7 -568.53681 -568.35217 -568.34442 0.238E+00 25.53 181 0.00793 391.0 -568.53619 -568.35235 -568.34442 0.241E+00 25.57 182 0.00806 389.4 -568.53562 -568.35249 -568.34442 0.243E+00 25.57 183 0.00814 388.2 -568.53509 -568.35256 -568.34442 0.245E+00 25.57 184 0.00814 387.1 -568.53460 -568.35256 -568.34442 0.247E+00 25.56 185 0.00810 386.2 -568.53414 -568.35252 -568.34442 0.249E+00 25.55 186 0.00802 385.5 -568.53373 -568.35244 -568.34442 0.251E+00 25.54 187 0.00794 384.9 -568.53335 -568.35236 -568.34442 0.254E+00 25.53 188 0.00786 384.3 -568.53302 -568.35228 -568.34442 0.256E+00 25.55 189 0.00779 383.8 -568.53271 -568.35221 -568.34442 0.258E+00 25.53 190 0.00773 383.3 -568.53242 -568.35216 -568.34442 0.260E+00 25.56 191 0.00769 382.9 -568.53216 -568.35212 -568.34442 0.262E+00 25.55 192 0.00767 382.4 -568.53192 -568.35210 -568.34442 0.265E+00 25.56 193 0.00767 382.0 -568.53171 -568.35209 -568.34442 0.267E+00 25.58 194 0.00767 381.5 -568.53152 -568.35210 -568.34442 0.269E+00 25.56 195 0.00768 381.1 -568.53133 -568.35211 -568.34442 0.271E+00 25.54 196 0.00769 380.7 -568.53115 -568.35212 -568.34443 0.273E+00 25.54 197 0.00770 380.3 -568.53098 -568.35213 -568.34443 0.275E+00 25.56 198 0.00770 379.9 -568.53079 -568.35213 -568.34443 0.278E+00 25.54 199 0.00770 379.6 -568.53061 -568.35212 -568.34443 0.280E+00 25.56 200 0.00769 379.1 -568.53041 -568.35212 -568.34443 0.282E+00 25.56 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * AVERAGED QUANTITIES * **************************************************************** MEAN VALUE +/- RMS DEVIATION [-^2]**(1/2) ELECTRON KINETIC ENERGY 0.780388E-02 0.117803E-02 IONIC TEMPERATURE 381.54 17.54 DENSITY FUNCTIONAL ENERGY -568.554982 0.122766E-01 CLASSICAL ENERGY -568.375565 0.114031E-01 CONSERVED ENERGY -568.367761 0.112664E-01 NOSE ENERGY ELECTRONS 0.000000 0.00000 NOSE ENERGY IONS 0.000000 0.00000 CONSTRAINTS ENERGY 0.000000 0.00000 ION DISPLACEMENT 0.107332 0.868432E-01 CPU TIME 25.5495 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 1.180858 -7.860258 4.213684 2 O -1.366421 -8.966334 8.213185 3 O 4.850870 -3.029454 -0.141649 4 O 6.343629 -8.492166 4.953093 5 O -8.872599 8.926974 -3.971287 6 O -4.499701 0.503350 7.389749 7 O -1.053559 -8.714433 -4.222062 8 O 4.321237 -6.713405 -8.065909 9 O -6.740395 -8.105178 4.709901 10 O -7.118103 0.781099 -4.554371 11 O 4.999089 4.551283 4.794283 12 O 7.605987 4.717295 -5.773323 13 O -2.554945 -1.653819 -0.429038 14 O 6.459470 -8.156661 -0.487313 15 O 1.162515 -1.164595 -3.582602 16 O 8.514032 6.989046 8.124459 17 O 2.930733 7.154045 -2.403757 18 O 1.272453 2.605814 8.155558 19 O -5.143009 5.925700 -9.168652 20 O -7.744178 6.332306 2.068778 21 O 0.714688 5.836576 2.370934 22 O 7.766720 0.295646 8.068804 23 O -1.201068 -4.741388 -7.387517 24 O -8.768450 -2.052965 -0.350931 25 O -3.028285 3.417963 0.950530 26 O -6.168801 -3.182950 -8.404610 27 O 1.381157 -2.641427 3.213070 28 O -3.452170 5.346104 -4.055057 29 O 2.140951 3.212672 -5.946349 30 O 9.271930 1.438424 3.487345 31 O -9.149325 -7.567174 -8.575406 32 O -5.609532 -6.157929 0.073396 33 O 3.659759 -2.355304 7.916800 34 H 0.420130 -8.468841 5.837788 35 H 0.545482 -6.153584 3.948709 36 H -0.882655 -7.765610 9.529676 37 H -2.463757 -10.334417 8.867821 38 H 5.263950 -4.775676 -0.719276 39 H 6.364705 -1.993976 0.050370 40 H 4.414466 -8.179521 4.629633 41 H 6.175234 -9.896855 6.117261 42 H -10.274642 7.909586 -4.630918 43 H -9.633536 9.974685 -2.635264 44 H -5.196107 -0.003139 5.790832 45 H -5.299695 -0.762149 8.563610 46 H 0.390186 -9.404069 -3.240197 47 H -2.213296 -10.164891 -4.253171 48 H 6.168625 -7.056987 -8.150458 49 H 3.337468 -8.128553 -7.521366 50 H -8.305582 -7.419661 5.367601 51 H -5.418153 -7.929093 5.971880 52 H -6.428459 -0.235655 -5.948244 53 H -6.486079 2.492060 -4.821340 54 H 5.860475 3.141793 3.915615 55 H 6.212986 5.024073 6.092450 56 H 8.748080 3.343109 -5.362806 57 H 5.851083 4.056290 -6.023504 58 H -3.879546 -2.964233 -0.078045 59 H -2.800803 0.255257 0.002914 60 H 7.102693 -8.576806 1.316949 61 H 5.023511 -9.274796 -1.028744 62 H 2.701428 -1.742192 -2.683164 63 H -0.483797 -1.652125 -2.561314 64 H 9.956041 6.058432 7.494186 65 H 8.329538 6.413097 9.860515 66 H 2.408670 6.463600 -0.767997 67 H 2.650762 5.685477 -3.569570 68 H 2.390870 3.392938 6.847449 69 H -0.242259 2.075487 7.239373 70 H -4.694320 4.224583 -9.889581 71 H -5.100757 5.763268 -7.350158 72 H -8.477007 7.781474 2.947758 73 H -8.563742 6.555330 0.429100 74 H 2.171893 5.393743 3.493549 75 H -0.039261 7.335758 3.168546 76 H 8.847219 0.664327 6.513766 77 H 8.804059 -0.526662 9.294326 78 H -0.999805 -5.853621 -5.900272 79 H -0.632938 -3.033036 -6.995021 80 H -7.770221 -0.978477 -1.589431 81 H -8.051280 -3.924067 -0.391243 82 H -4.073925 3.641982 2.478368 83 H -1.280876 3.918112 1.397894 84 H -7.511165 -4.473664 -8.387514 85 H -4.422481 -3.860767 -7.789811 86 H 2.921113 -2.875741 2.142348 87 H 0.035196 -1.876311 2.085996 88 H -1.649216 5.021985 -4.140651 89 H -3.619677 5.128262 -2.234393 90 H 1.478324 1.631154 -5.150874 91 H 2.235100 3.000688 -7.839235 92 H 10.128824 2.984053 2.891592 93 H 9.939439 0.254556 2.157643 94 H -8.983114 -8.407724 -6.733190 95 H -9.165084 -8.925293 -9.832573 96 H -6.008279 -7.154150 1.584587 97 H -5.002571 -7.280582 -1.238246 98 H 3.980348 -4.033846 8.564106 99 H 5.310669 -1.339780 7.978774 100 H 2.821147 -2.239442 6.043959 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 6.18313E-04 NORM = 1.11396E-04 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 264.000000 IN R-SPACE = 264.000000 VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM) ATOM TYPE NR. OF ATOMS CHARGE O 33 0.833 H 67 0.028 (K+E1+L+N+X) TOTAL ENERGY = -568.53041020 A.U. (K) KINETIC ENERGY = 260.19541187 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -377.77915085 A.U. (S) ESELF = 417.40693732 A.U. (R) ESR = 25.85206421 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -461.73356101 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 149.53755361 A.U. (X) EXCHANGE-CORRELATION ENERGY = -138.75066382 A.U. GRADIENT CORRECTION ENERGY = -7.31271547 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS EIGRB 15737200 SCR 2102657 CM 1847744 C0 1847744 C2 1847744 SC0 1847736 QRL 1807200 EIGR 1399800 XF 778034 PSI 778034 ---------------------------------------------------------------- [PEAK NUMBER 99] PEAK MEMORY 32677655 = 261.4 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME NEWD 201 1089.02 1088.96 NLFORCE 201 598.71 598.63 S_INVFFT 26532 544.49 545.39 RNLSM2 201 437.13 493.01 FFT-G/S 79596 435.14 433.82 RNLSM1 402 288.82 326.18 S_FWFFT 13266 275.15 275.81 VPSI 201 254.38 254.34 RHOOFR 201 232.45 232.26 RHOV 201 218.92 218.90 ROTATE 1207 184.80 184.95 EICALC 201 85.44 85.42 OVLAP 604 84.42 93.64 RNLFL 201 60.35 60.37 VOFRHOA 201 50.49 50.61 FWFFT 1206 48.93 48.89 PHFAC 201 40.67 40.74 INVFFT 1005 39.74 39.83 GCENER 201 33.26 33.42 HNLMAT 201 28.78 28.77 POSUPA 200 17.93 17.89 PHASE 2211 13.14 12.68 GRADEN 201 11.68 11.87 ---------------------------------------------------------------- TOTAL TIME 5073.83 5176.39 **************************************************************** CPU TIME : 1 HOURS 25 MINUTES 48.98 SECONDS ELAPSED TIME : 1 HOURS 27 MINUTES 38.75 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 18:34:48 2005