Priroda 19 (2019.06.13) copyright (c) Dimitri N. Laikov date: Thu Sep 12 10:59:22 2019 node 0: 'laikov03' Memory: 64m + 256m (64m + 256m) molecule input: '' 3 atoms, 120 electrons Atomic Coordinates: 50 -0.00000000 -0.00000000 -1.08586576 35 1.90065586 0.00000000 0.54293288 35 -1.90065586 -0.00000000 0.54293288 # formula: Br2Sn internuclear distances: Sn1 | Br1 : 2.50309 Br2 : 2.50309 Br1 | Sn1 : 2.50309 Br2 | Sn1 : 2.50309 largest = 3.80131 atom 35 core = 3, 2, 1 atom 50 core = 4, 3, 2 at.d.=0 Kinetic energy corrections: atomic number 50: N = 15 atomic number 35: N = 15 Basis set input: '/home/dima/work/program/basis/b2un.in' 1 50 Sn : 52 / 171 : { 7, 6, 4, 1} / {24,21,14, 2} log2(a) = -4.82, +26.17 2 35 Br : 43 / 138 : { 6, 5, 3, 1} / {21,16,11, 2} log2(a) = -3.81, +25.89 3 35 Br : 43 / 138 : { 6, 5, 3, 1} / {21,16,11, 2} log2(a) = -3.81, +25.89 Finite nucleus model (2): atomic number 50: a = 1.906772e+08, c = 2.364249e+13 atomic number 35: a = 2.430545e+08, c = 2.381765e+13 Basis set input: '/home/dima/work/program/basis/b2un.in' 1 50 Sn : 176 / 271 : {11,10,10, 7, 4} / {14,13,12,11, 9} log2(a) = -2.91, +14.81 2 35 Br : 122 / 205 : {10, 8, 7, 5, 2} / {12,11,10, 8, 6} log2(a) = -2.00, +13.28 3 35 Br : 122 / 205 : {10, 8, 7, 5, 2} / {12,11,10, 8, 6} log2(a) = -2.00, +13.28 +--------------------------------------- | Number of atoms 3 | Charge of molecule 0 | Spin multiplicity 1 | Number of alpha electrons 60 | Number of beta electrons 60 | Number of core electrons 51 | Theoretical Method RIDFT | Approximation to E(xc) LPBE | Dimension of wavefunction basis 138 | Dimension of auxiliary basis 420 | Hamiltonian: non-relativistic +--------------------------------------- scf: conv = 1.0e-06, 1.0e-03; iter=64,16; xmax = 0.25000; 0s; n1=12 cut-off for S,T,V integrals: 1.0e-10 (1.0e-06) inv=2: v = 9.5e-07 d0 = 7.6e-06, 6.1e-05 grid: accuracy=1.0e-09,1.0e-05, cut=1.0e-11,1.0e-07, t=-1 atom nr 35 112 50 144 mol 368 Geometry optimization options: Coordinates: internal Tolerance on gradient = 0.00001000 Tolerance on displacement = 0.00100000 Trust radius = 0.20000000 (max), 0.01250000 (min) Maximum number of steps = 128 Updated hessian used Geometry Optimization Step 0: 9 cartesian, 3 internal coordinates 3 independent variables Initial Guess (2) time: atomic calculations : 0.1 100.0% 0.1 time: Initial Guess : 0.2 100.0% 0.2 S,T,V Integrals: time: One-Electron Integrals : 0.2 100.0% 0.2 time: Inversion of V-Matrix : 0.1 99.4% 0.1 time: integral estimates : 0.1 100.0% 0.1 209988 blocks, 7340090 integrals total sparsity=1.1 time: Coulomb-type Integrals : 2.2 99.7% 2.2 DFT: ax=1.00000000 it. energy energy change g x time grid: 87640 0 -11504.6023176660 0.0000000000 0.04825129 0.05751707 0.9 1 -11504.6497011525 -0.0473834865 0.01993598 0.01208655 1.3 2 -11504.6581095878 -0.0084084353 0.00304688 0.00534398 1.7 3 -11504.6583787830 -0.0002691952 0.00149198 0.00399922 2.2 4 -11504.6584461121 -0.0000673291 0.00060156 0.00174897 2.6 5 -11504.6584536960 -0.0000075838 0.00014456 0.00060930 3.0 6 -11504.6584544771 -0.0000007812 0.00005796 0.00013393 3.4 7 -11504.6584545485 -0.0000000714 0.00002002 0.00003055 3.9 8 -11504.6584545581 -0.0000000096 0.00000338 0.00001143 4.3 9 -11504.6584545592 -0.0000000010 0.00000152 0.00000692 4.7 10 -11504.6584545588 0.0000000004 0.00000031 0.00000144 5.1 converged! 11 -11504.6584545599 -0.0000000011 0.00000011 0.00000047 5.6 time: Coulomb Matrix : 0.1 98.0% 0.1 time: Transformation (m|nn) -> (m|no) : 0.7 99.5% 0.7 time: Transformation (m|no) -> (m|oo) : 0.0 100.0% 0.0 time: Exchange Matrix : 1.5 99.9% 1.5 time: Numerical Integration : 3.2 100.0% 3.3 time: SCF Equations : 5.9 99.9% 5.9 E = -11504.6584545599 T = 11886.68054223 V = -29556.33103183 J = 5605.40086210 Ex = -344.76896277 Ec = -6.10355133 dipole = 1.216562 au ( 3.092215 D) One-Electron Energies (alpha) occupied: 53 -0.894790 54 -0.596032 55 -0.447354 56 -0.424210 57 -0.417308 58 -0.395700 59 -0.384156 60 -0.360593 virtual: 61 -0.048541 62 0.030833 63 0.032891 64 0.188548 65 0.207034 66 0.212023 67 0.213362 68 0.242186 time: One-Electron Gradient : 0.5 100.0% 0.5 time: Coulomb-type Gradient : 9.6 99.9% 9.6 time: Ex. - Corr. Gradient : 0.5 99.5% 0.5 eng>$Energy eng> E=-1.1504658454560e+04 eng> D=-1.14232636e-08 -1.34113954e-09 -1.21656181e+00 eng> G= 7.40783196e-09 -9.39709986e-09 4.35125990e-06 eng> 4.41812714e-07 9.27956423e-09 -2.18076153e-06 eng> -4.49220557e-07 1.17535624e-10 -2.17049847e-06 eng>$end G(max) = 0.00000435 |G| = 0.00000537 Geometry Optimization Step 1: Energy: -11504.65845456 9 cartesian, 3 internal coordinates 3 independent variables include g max. gradient = 0.0000092 (internal), 0.0000044 (cartesian) max. displacement = 0.0000654 (internal), 0.0000939 (cartesian) iter 0: rmax = 0.0000654117, xmax = 0.0000938520 iter 1: rmax = 0.0000000025, xmax = 0.0000000021 iter 2: rmax = 0.0000000000, xmax = 0.0000000000 max. displacement = 0.0000654 (internal), 0.0000939 (cartesian) OPTIMIZATION CONVERGED in 0 steps! MOL>$molecule MOL> cartesian MOL> set=L2 MOL> 50 -0.00000000 -0.00000000 -1.08586576 MOL> 35 1.90065586 0.00000000 0.54293288 MOL> 35 -1.90065586 -0.00000000 0.54293288 MOL>$end MOL> Energy = -11504.6584545599 Atomic Coordinates: 50 -0.00000000 -0.00000000 -1.08586576 35 1.90065586 0.00000000 0.54293288 35 -1.90065586 -0.00000000 0.54293288 # ============================================================ Memory used = 30194 KB Disk used = 184101 KB, 530245 KB written, 2647492 KB read CPU time = 19.47 sec = 0.32 min = 0.01 hr = 99.85% REAL time = 19.50 sec = 0.32 min = 0.01 hr ratio = 99.85% date: Thu Sep 12 10:59:41 2019 time: Geometry Optimization : 0.0 0.0% 0.0 time: Initial Guess : 0.2 100.0% 0.2 time: atomic calculations : 0.1 100.0% 0.1 time: One-Electron Integrals : 0.3 100.0% 0.3 time: Coulomb-type Integrals : 2.3 99.6% 2.3 time: Diagonalize : 0.0 96.4% 0.0 time: Matrix Multiply : 0.0 91.3% 0.1 time: Inversion of V-Matrix : 0.1 99.4% 0.1 time: integral estimates : 0.1 100.0% 0.1 time: Coulomb Matrix : 0.1 98.0% 0.1 time: Transformation (m|nn) -> (m|no) : 0.7 99.5% 0.7 time: Transformation (m|no) -> (m|oo) : 0.0 100.0% 0.0 time: Exchange Matrix : 1.5 99.9% 1.5 time: Numerical Integration : 3.2 100.0% 3.3 time: SCF Equations : 5.9 99.9% 5.9 time: Orthogonalize : 0.0 0.0% 0.0 time: Grid Construction : 0.4 99.9% 0.5 time: Diagonalization : 0.0 100.0% 0.0 time: Rotate : 0.0 100.0% 0.0 time: Transformation (m|oo) -> (m|no) : 0.0 100.0% 0.0 time: Transformation (m|no) -> (m|nn) : 0.1 99.2% 0.1 time: One-Electron Gradient : 0.5 100.0% 0.5 time: Coulomb-type Gradient : 9.7 99.9% 9.7 time: Ex. - Corr. Gradient : 0.5 99.5% 0.5