Priroda 17 (2018.12.20) copyright (c) Dimitri N. Laikov date: Thu Dec 20 15:43:33 2018 parallel on 8 processors node 0: 'laikov02' node 1: 'laikov02' node 2: 'laikov02' node 3: 'laikov02' node 4: 'laikov02' node 5: 'laikov02' node 6: 'laikov02' node 7: 'laikov02' Memory: 128m + 1024m (128m + 1m) molecule input: '' 21 atoms, 1236 electrons symmetry: Oh (48) unique atoms: 4 <$molecule < cartesian < 82 0.00000000 0.00000000 0.00000000 < 82 1.95307507 1.95307507 -1.95307507 < 82 -1.95307507 1.95307507 -1.95307507 < 82 1.95307507 -1.95307507 -1.95307507 < 82 -1.95307507 -1.95307507 -1.95307507 < 82 1.95307507 1.95307507 1.95307507 < 82 -1.95307507 1.95307507 1.95307507 < 82 1.95307507 -1.95307507 1.95307507 < 82 -1.95307507 -1.95307507 1.95307507 < 82 3.54875804 0.00000000 0.00000000 < 82 -3.54875804 0.00000000 0.00000000 < 82 0.00000000 3.54875804 0.00000000 < 82 0.00000000 -3.54875804 0.00000000 < 82 0.00000000 0.00000000 -3.54875804 < 82 0.00000000 0.00000000 3.54875804 < 1 5.39491678 0.00000000 0.00000000 < 1 -5.39491678 0.00000000 0.00000000 < 1 0.00000000 5.39491678 0.00000000 < 1 0.00000000 -5.39491678 0.00000000 < 1 0.00000000 0.00000000 -5.39491678 < 1 0.00000000 0.00000000 5.39491678 <$end Atomic Coordinates: 82 0.00000000 0.00000000 0.00000000 82 1.95307507 1.95307507 -1.95307507 82 -1.95307507 1.95307507 -1.95307507 82 1.95307507 -1.95307507 -1.95307507 82 -1.95307507 -1.95307507 -1.95307507 82 1.95307507 1.95307507 1.95307507 82 -1.95307507 1.95307507 1.95307507 82 1.95307507 -1.95307507 1.95307507 82 -1.95307507 -1.95307507 1.95307507 82 3.54875804 0.00000000 0.00000000 82 -3.54875804 0.00000000 0.00000000 82 0.00000000 3.54875804 0.00000000 82 0.00000000 -3.54875804 0.00000000 82 0.00000000 0.00000000 -3.54875804 82 0.00000000 0.00000000 3.54875804 1 5.39491678 0.00000000 0.00000000 1 -5.39491678 0.00000000 0.00000000 1 0.00000000 5.39491678 0.00000000 1 0.00000000 -5.39491678 0.00000000 1 0.00000000 0.00000000 -5.39491678 1 0.00000000 0.00000000 5.39491678 # formula: H6Pb15 internuclear distances: Pb1 | Pb2 : 3.38283 Pb3 : 3.38283 Pb4 : 3.38283 Pb5 : 3.38283 | Pb6 : 3.38283 Pb7 : 3.38283 Pb8 : 3.38283 Pb9 : 3.38283 | Pb10 : 3.54876 Pb11 : 3.54876 Pb12 : 3.54876 Pb13 : 3.54876 | Pb14 : 3.54876 Pb15 : 3.54876 Pb2 | Pb1 : 3.38283 Pb3 : 3.90615 Pb4 : 3.90615 Pb6 : 3.90615 | Pb10 : 3.18986 Pb12 : 3.18986 Pb14 : 3.18986 Pb3 | Pb1 : 3.38283 Pb2 : 3.90615 Pb5 : 3.90615 Pb7 : 3.90615 | Pb11 : 3.18986 Pb12 : 3.18986 Pb14 : 3.18986 Pb4 | Pb1 : 3.38283 Pb2 : 3.90615 Pb5 : 3.90615 Pb8 : 3.90615 | Pb10 : 3.18986 Pb13 : 3.18986 Pb14 : 3.18986 Pb5 | Pb1 : 3.38283 Pb3 : 3.90615 Pb4 : 3.90615 Pb9 : 3.90615 | Pb11 : 3.18986 Pb13 : 3.18986 Pb14 : 3.18986 Pb6 | Pb1 : 3.38283 Pb2 : 3.90615 Pb7 : 3.90615 Pb8 : 3.90615 | Pb10 : 3.18986 Pb12 : 3.18986 Pb15 : 3.18986 Pb7 | Pb1 : 3.38283 Pb3 : 3.90615 Pb6 : 3.90615 Pb9 : 3.90615 | Pb11 : 3.18986 Pb12 : 3.18986 Pb15 : 3.18986 Pb8 | Pb1 : 3.38283 Pb4 : 3.90615 Pb6 : 3.90615 Pb9 : 3.90615 | Pb10 : 3.18986 Pb13 : 3.18986 Pb15 : 3.18986 Pb9 | Pb1 : 3.38283 Pb5 : 3.90615 Pb7 : 3.90615 Pb8 : 3.90615 | Pb11 : 3.18986 Pb13 : 3.18986 Pb15 : 3.18986 Pb10 | Pb1 : 3.54876 Pb2 : 3.18986 Pb4 : 3.18986 Pb6 : 3.18986 | Pb8 : 3.18986 H1 : 1.84616 Pb11 | Pb1 : 3.54876 Pb3 : 3.18986 Pb5 : 3.18986 Pb7 : 3.18986 | Pb9 : 3.18986 H2 : 1.84616 Pb12 | Pb1 : 3.54876 Pb2 : 3.18986 Pb3 : 3.18986 Pb6 : 3.18986 | Pb7 : 3.18986 H3 : 1.84616 Pb13 | Pb1 : 3.54876 Pb4 : 3.18986 Pb5 : 3.18986 Pb8 : 3.18986 | Pb9 : 3.18986 H4 : 1.84616 Pb14 | Pb1 : 3.54876 Pb2 : 3.18986 Pb3 : 3.18986 Pb4 : 3.18986 | Pb5 : 3.18986 H5 : 1.84616 Pb15 | Pb1 : 3.54876 Pb6 : 3.18986 Pb7 : 3.18986 Pb8 : 3.18986 | Pb9 : 3.18986 H6 : 1.84616 H1 | Pb10 : 1.84616 H2 | Pb11 : 1.84616 H3 | Pb12 : 1.84616 H4 | Pb13 : 1.84616 H5 | Pb14 : 1.84616 H6 | Pb15 : 1.84616 largest = 10.78983 atom 82 core = 5, 4, 3, 1 at.d.=0 Basis set input: '/home/dima/work/program/basis/b4sn.in' 1 82 Pb : 52/245 : {7,6,4,1}/{26,23,16,10} 2 82 Pb : 52/245 : {7,6,4,1}/{26,23,16,10} 3 82 Pb : 52/245 : {7,6,4,1}/{26,23,16,10} 4 82 Pb : 52/245 : {7,6,4,1}/{26,23,16,10} 5 82 Pb : 52/245 : {7,6,4,1}/{26,23,16,10} 6 82 Pb : 52/245 : {7,6,4,1}/{26,23,16,10} 7 82 Pb : 52/245 : {7,6,4,1}/{26,23,16,10} 8 82 Pb : 52/245 : {7,6,4,1}/{26,23,16,10} 9 82 Pb : 52/245 : {7,6,4,1}/{26,23,16,10} 10 82 Pb : 52/245 : {7,6,4,1}/{26,23,16,10} 11 82 Pb : 52/245 : {7,6,4,1}/{26,23,16,10} 12 82 Pb : 52/245 : {7,6,4,1}/{26,23,16,10} 13 82 Pb : 52/245 : {7,6,4,1}/{26,23,16,10} 14 82 Pb : 52/245 : {7,6,4,1}/{26,23,16,10} 15 82 Pb : 52/245 : {7,6,4,1}/{26,23,16,10} 16 1 H : 5/12 : {2,1}/{6,2} 17 1 H : 5/12 : {2,1}/{6,2} 18 1 H : 5/12 : {2,1}/{6,2} 19 1 H : 5/12 : {2,1}/{6,2} 20 1 H : 5/12 : {2,1}/{6,2} 21 1 H : 5/12 : {2,1}/{6,2} Finite nucleus model (2): atomic number 82: a = 1.376884e+08, c = 2.379223e+13 atomic number 1: a = 2.124824e+09, c = 1.758975e+13 Basis set input: '/home/dima/work/program/basis/b4sn.in' 1 82 Pb : 247/435 : {12,11,11,8,5,3,1}/{17,15,14,12,10,7,4} 2 82 Pb : 247/435 : {12,11,11,8,5,3,1}/{17,15,14,12,10,7,4} 3 82 Pb : 247/435 : {12,11,11,8,5,3,1}/{17,15,14,12,10,7,4} 4 82 Pb : 247/435 : {12,11,11,8,5,3,1}/{17,15,14,12,10,7,4} 5 82 Pb : 247/435 : {12,11,11,8,5,3,1}/{17,15,14,12,10,7,4} 6 82 Pb : 247/435 : {12,11,11,8,5,3,1}/{17,15,14,12,10,7,4} 7 82 Pb : 247/435 : {12,11,11,8,5,3,1}/{17,15,14,12,10,7,4} 8 82 Pb : 247/435 : {12,11,11,8,5,3,1}/{17,15,14,12,10,7,4} 9 82 Pb : 247/435 : {12,11,11,8,5,3,1}/{17,15,14,12,10,7,4} 10 82 Pb : 247/435 : {12,11,11,8,5,3,1}/{17,15,14,12,10,7,4} 11 82 Pb : 247/435 : {12,11,11,8,5,3,1}/{17,15,14,12,10,7,4} 12 82 Pb : 247/435 : {12,11,11,8,5,3,1}/{17,15,14,12,10,7,4} 13 82 Pb : 247/435 : {12,11,11,8,5,3,1}/{17,15,14,12,10,7,4} 14 82 Pb : 247/435 : {12,11,11,8,5,3,1}/{17,15,14,12,10,7,4} 15 82 Pb : 247/435 : {12,11,11,8,5,3,1}/{17,15,14,12,10,7,4} 16 1 H : 5/6 : {2,1}/{3,1} 17 1 H : 5/6 : {2,1}/{3,1} 18 1 H : 5/6 : {2,1}/{3,1} 19 1 H : 5/6 : {2,1}/{3,1} 20 1 H : 5/6 : {2,1}/{3,1} 21 1 H : 5/6 : {2,1}/{3,1} +--------------------------------------- | Number of atoms 21 | Charge of molecule 0 | Spin multiplicity 1 | Number of alpha electrons 618 | Number of beta electrons 618 | Number of core electrons 585 | Theoretical Method DFT | Approximation to E(xc) PBE | Dimension of wavefunction basis 810 | Dimension of auxiliary basis 3735 | Hamiltonian: scalar-relativistic | Speed of Light = 137.0359991730 +--------------------------------------- scf options: conv=1.0e-06, 1.0e-03; iter=16,16 xmax=0.50000 cut-off for S,T,V integrals: 1.0e-10 (1.0e-06) grid: accuracy=1.0e-08,1.0e-05, cut=1.0e-10,1.0e-07, t=0 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 = 50 Updated hessian used Geometry Optimization Step 0: 63 cartesian, 4758 internal coordinates 57 independent variables time: Geometry Optimization : 0.3 [ 0.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 64.0% 0.1 Initial Guess time: atomic calculations : 1.1 [ 1.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 1.1 time: Orthogonalize : 0.6 [ 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 ] 99.8% 0.1 time: Initial Guess : 16.6 [ 2.1 2.1 2.1 2.1 2.1 2.1 2.1 2.1 ] 99.7% 2.1 Scalar Relativistic Density Functional Calculation: time: One-Electron Integrals : 7.4 [ 2.6 0.7 0.7 0.7 0.7 0.7 0.8 0.3 ] 34.8% 2.6 time: Inversion of V-Matrix : 9.2 [ 9.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 9.2 time: Orthogonalize : 0.6 [ 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 ] 99.0% 0.1 it. energy energy change gradient time Grid: 90624 points 0-313452.7635721931 0.0000000000 0.10269779 139.1 1 0.04373584 10.8 2 0.01111472 21.5 3 0.00189782 32.3 1-313453.4792121422 -0.7156399491 0.03542608 208.5 1 0.02229216 10.7 2 0.00818905 39.6 3 0.00506506 69.3 4 0.00149697 83.0 5 0.00038431 93.8 Grid: 352932 points 2-313453.5995769097 -0.1203647675 0.00400755 398.2 1 0.00225072 28.1 2 0.00134440 38.8 3 0.00051150 49.5 4 0.00024641 60.3 5 0.00008558 71.0 6 0.00003677 81.8 7 0.00002307 103.5 8 0.00001050 133.3 3-313453.6016086277 -0.0020317180 0.00007515 592.6 1 0.00004126 10.7 2 0.00001343 21.4 3 0.00000738 43.5 4 0.00000447 73.2 5 0.00000230 103.0 6 0.00000114 114.7 7 0.00000050 125.4 4-313453.6016092020 -0.0000005743 0.00000076 774.2 converged! time: Coulomb-type Integrals : 403.8 [ 57.7 50.7 50.8 50.8 51.9 51.1 53.0 37.8 ] 87.6% 57.6 time: Grid Construction : 31.4 [ 3.9 3.9 3.9 3.9 3.9 3.9 3.9 3.9 ] 100.0% 3.9 time: Numerical Integration : 101.0 [ 12.6 12.6 12.6 12.6 12.6 12.6 12.6 12.6 ] 100.0% 12.6 time: Diagonalization : 25.2 [ 3.4 3.1 3.1 3.1 3.1 3.1 3.1 3.1 ] 92.9% 3.4 time: Matrix Multiply : 46.3 [ 7.7 5.5 5.5 5.5 5.5 5.5 5.5 5.5 ] 74.6% 7.8 time: SCF Equations : 785.0 [ 105.2 97.1 97.1 97.1 97.1 97.1 97.1 97.1 ] 93.3% 105.2 5 F, 23 F1 E = -313453.6016092020 T = 0.00000000 V = 0.00000000 J = 207615.46014573 Ex = -5768.22610475 Ec = -75.86634617 dipole = 0.000110 au ( 0.000279 D) One-Electron Energies (alpha) occupied: 611 -0.192741 612 -0.192741 613 -0.177647 614 -0.177647 615 -0.177646 616 -0.176471 617 -0.176470 618 -0.176469 virtual: 619 -0.114200 620 -0.114200 621 -0.113534 622 -0.113533 623 -0.113532 624 -0.109096 625 -0.109095 626 -0.109095 time: One-Electron Gradient : 39.7 [ 8.5 4.5 5.2 5.2 5.4 3.8 5.0 2.1 ] 58.5% 8.5 time: Coulomb-type Gradient : 138.5 [ 19.3 16.1 17.7 17.7 19.3 18.0 19.0 11.2 ] 89.5% 19.3 time: Ex. - Corr. Gradient : 41.3 [ 5.4 5.4 5.1 5.1 5.1 5.1 5.1 5.1 ] 95.7% 5.4 eng>$Energy eng> E=-3.1345360160920e+05 eng> D=-8.49347422e-05 -3.59226123e-05 -5.97297285e-05 eng> G=-1.16729658e-07 -2.02742992e-07 -3.47056740e-08 eng> -1.27153675e-07 -4.82733614e-08 2.04692328e-06 eng> -7.85615714e-08 9.04810302e-08 2.02416434e-06 eng> -4.11507972e-08 -2.16057662e-07 2.02252467e-06 eng> 2.10483186e-07 8.23163143e-08 2.05433998e-06 eng> 8.63571797e-09 1.68864566e-07 -1.87152278e-06 eng> 5.32450282e-08 4.24547406e-08 -2.07025287e-06 eng> 1.43085353e-08 -5.77366605e-08 -2.26330480e-06 eng> -1.43595994e-07 -7.52879030e-09 -2.05501130e-06 eng> -2.09757179e-05 -1.56362577e-07 4.02177070e-08 eng> 2.11806587e-05 4.33708663e-08 -4.66460361e-08 eng> -2.00474900e-07 -2.09863263e-05 1.02388990e-07 eng> 1.66058645e-07 2.11375781e-05 -2.35855175e-07 eng> -6.19823849e-08 -1.64383337e-07 1.84209677e-05 eng> -1.69450610e-08 2.01254244e-07 -1.81868126e-05 eng> 4.02902579e-06 4.72791498e-08 1.21997741e-08 eng> -4.03458306e-06 -4.21085754e-08 5.02632811e-08 eng> 8.37003101e-08 4.00949493e-06 -3.12118280e-08 eng> -4.89240580e-08 -3.96926697e-06 5.69351200e-08 eng> 6.88298562e-08 5.41149335e-08 -4.27289490e-06 eng> 3.08735648e-08 -2.64200969e-08 4.23729415e-06 eng>$end G(max) = 0.00002118 |G| = 0.00005080 Geometry Optimization Step 1: Energy: -313453.60160920 63 cartesian, 4758 internal coordinates 57 independent variables include g max. gradient = 0.0000054 (internal), 0.0000212 (cartesian) max. displacement = 0.0000963 (internal), 0.0000959 (cartesian) iter 0: rmax = 0.0000963374, xmax = 0.0000958809 iter 1: rmax = 0.0000000263, xmax = 0.0000000017 iter 2: rmax = 0.0000000279, xmax = 0.0000000013 iter 3: rmax = 0.0000000279, xmax = 0.0000000010 iter 4: rmax = 0.0000000279, xmax = 0.0000000008 iter 5: rmax = 0.0000000279, xmax = 0.0000000009 iter 6: rmax = 0.0000000279, xmax = 0.0000000008 iter 7: rmax = 0.0000000279, xmax = 0.0000000007 iter 8: rmax = 0.0000000279, xmax = 0.0000000006 iter 9: rmax = 0.0000000279, xmax = 0.0000000004 iter 10: rmax = 0.0000000372, xmax = 0.0000000008 iter 11: rmax = 0.0000000263, xmax = 0.0000000004 iter 12: rmax = 0.0000000279, xmax = 0.0000000005 iter 13: rmax = 0.0000000372, xmax = 0.0000000009 iter 14: rmax = 0.0000000263, xmax = 0.0000000008 iter 15: rmax = 0.0000000279, xmax = 0.0000000010 iter 16: rmax = 0.0000000279, xmax = 0.0000000010 iter 17: rmax = 0.0000000372, xmax = 0.0000000005 iter 18: rmax = 0.0000000279, xmax = 0.0000000007 iter 19: rmax = 0.0000000279, xmax = 0.0000000010 iter 20: rmax = 0.0000000279, xmax = 0.0000000008 iter 21: rmax = 0.0000000279, xmax = 0.0000000011 iter 22: rmax = 0.0000000263, xmax = 0.0000000007 iter 23: rmax = 0.0000000279, xmax = 0.0000000006 iter 24: rmax = 0.0000000279, xmax = 0.0000000005 iter 25: rmax = 0.0000000279, xmax = 0.0000000005 iter 26: rmax = 0.0000000279, xmax = 0.0000000004 iter 27: rmax = 0.0000000279, xmax = 0.0000000007 iter 28: rmax = 0.0000000279, xmax = 0.0000000006 iter 29: rmax = 0.0000000279, xmax = 0.0000000007 iter 30: rmax = 0.0000000279, xmax = 0.0000000010 iter 31: rmax = 0.0000000279, xmax = 0.0000000009 iter 32: rmax = 0.0000000279, xmax = 0.0000000007 iter 33: rmax = 0.0000000372, xmax = 0.0000000003 iter 34: rmax = 0.0000000279, xmax = 0.0000000002 iter 35: rmax = 0.0000000279, xmax = 0.0000000004 iter 36: rmax = 0.0000000279, xmax = 0.0000000007 iter 37: rmax = 0.0000000279, xmax = 0.0000000009 iter 38: rmax = 0.0000000279, xmax = 0.0000000005 iter 39: rmax = 0.0000000279, xmax = 0.0000000003 iter 40: rmax = 0.0000000279, xmax = 0.0000000008 iter 41: rmax = 0.0000000279, xmax = 0.0000000006 iter 42: rmax = 0.0000000279, xmax = 0.0000000005 iter 43: rmax = 0.0000000263, xmax = 0.0000000008 iter 44: rmax = 0.0000000263, xmax = 0.0000000008 iter 45: rmax = 0.0000000279, xmax = 0.0000000007 iter 46: rmax = 0.0000000279, xmax = 0.0000000004 iter 47: rmax = 0.0000000279, xmax = 0.0000000007 iter 48: rmax = 0.0000000279, xmax = 0.0000000008 iter 49: rmax = 0.0000000279, xmax = 0.0000000007 iter 50: rmax = 0.0000000279, xmax = 0.0000000005 iter 51: rmax = 0.0000000279, xmax = 0.0000000007 iter 52: rmax = 0.0000000279, xmax = 0.0000000003 iter 53: rmax = 0.0000000279, xmax = 0.0000000005 iter 54: rmax = 0.0000000279, xmax = 0.0000000005 iter 55: rmax = 0.0000000279, xmax = 0.0000000002 iter 56: rmax = 0.0000000279, xmax = 0.0000000004 iter 57: rmax = 0.0000000279, xmax = 0.0000000004 iter 58: rmax = 0.0000000279, xmax = 0.0000000010 iter 59: rmax = 0.0000000279, xmax = 0.0000000009 iter 60: rmax = 0.0000000279, xmax = 0.0000000005 iter 61: rmax = 0.0000000279, xmax = 0.0000000010 iter 62: rmax = 0.0000000279, xmax = 0.0000000008 iter 63: rmax = 0.0000000279, xmax = 0.0000000005 max. displacement = 0.0000963 (internal), 0.0000959 (cartesian) OPTIMIZATION CONVERGED in 0 steps! MOL>$molecule MOL> cartesian MOL> 82 0.00000000 0.00000000 0.00000000 MOL> 82 1.95307507 1.95307507 -1.95307507 MOL> 82 -1.95307507 1.95307507 -1.95307507 MOL> 82 1.95307507 -1.95307507 -1.95307507 MOL> 82 -1.95307507 -1.95307507 -1.95307507 MOL> 82 1.95307507 1.95307507 1.95307507 MOL> 82 -1.95307507 1.95307507 1.95307507 MOL> 82 1.95307507 -1.95307507 1.95307507 MOL> 82 -1.95307507 -1.95307507 1.95307507 MOL> 82 3.54875804 0.00000000 0.00000000 MOL> 82 -3.54875804 0.00000000 0.00000000 MOL> 82 0.00000000 3.54875804 0.00000000 MOL> 82 0.00000000 -3.54875804 0.00000000 MOL> 82 0.00000000 0.00000000 -3.54875804 MOL> 82 0.00000000 0.00000000 3.54875804 MOL> 1 5.39491678 0.00000000 0.00000000 MOL> 1 -5.39491678 0.00000000 0.00000000 MOL> 1 0.00000000 5.39491678 0.00000000 MOL> 1 0.00000000 -5.39491678 0.00000000 MOL> 1 0.00000000 0.00000000 -5.39491678 MOL> 1 0.00000000 0.00000000 5.39491678 MOL>$end MOL> Energy = -313453.6016092020 Atomic Coordinates: 82 0.00000000 0.00000000 0.00000000 82 1.95307507 1.95307507 -1.95307507 82 -1.95307507 1.95307507 -1.95307507 82 1.95307507 -1.95307507 -1.95307507 82 -1.95307507 -1.95307507 -1.95307507 82 1.95307507 1.95307507 1.95307507 82 -1.95307507 1.95307507 1.95307507 82 1.95307507 -1.95307507 1.95307507 82 -1.95307507 -1.95307507 1.95307507 82 3.54875804 0.00000000 0.00000000 82 -3.54875804 0.00000000 0.00000000 82 0.00000000 3.54875804 0.00000000 82 0.00000000 -3.54875804 0.00000000 82 0.00000000 0.00000000 -3.54875804 82 0.00000000 0.00000000 3.54875804 1 5.39491678 0.00000000 0.00000000 1 -5.39491678 0.00000000 0.00000000 1 0.00000000 5.39491678 0.00000000 1 0.00000000 -5.39491678 0.00000000 1 0.00000000 0.00000000 -5.39491678 1 0.00000000 0.00000000 5.39491678 # time: Geometry Optimization : 6.5 [ 3.2 0.5 0.5 0.5 0.5 0.5 0.5 0.5 ] 25.6% 3.2 ============================================================ Memory used = 64108 KB Memory used = 19693 KB Memory used = 19693 KB Memory used = 19693 KB Memory used = 19693 KB Memory used = 19693 KB Memory used = 19693 KB Memory used = 19693 KB Disk used = 361344 KB, 386592 KB written, 4331687 KB read Disk used = 0 KB, 0 KB written, 4331687 KB read Disk used = 0 KB, 0 KB written, 4331687 KB read Disk used = 0 KB, 0 KB written, 4331687 KB read Disk used = 0 KB, 0 KB written, 4331687 KB read Disk used = 0 KB, 0 KB written, 4331687 KB read Disk used = 0 KB, 0 KB written, 4331687 KB read Disk used = 0 KB, 0 KB written, 4331687 KB read Message passing statistics: node sent KB # msg time received time 0 1369021 24027 10.6 531590 32737 19.3 1 415178 23821 6.8 504248 19088 23.7 2 416331 23806 8.8 505472 19083 22.2 3 417549 23803 4.3 506730 19082 20.5 4 418787 23803 5.5 508004 19082 18.9 5 419102 23774 4.2 508322 19052 18.3 6 420335 23774 3.7 509589 19052 17.3 7 412503 23774 16.0 501485 19052 17.3 CPU time = 144.21 sec = 2.40 min = 0.04 hr = 100.05% CPU time = 144.08 sec = 2.40 min = 0.04 hr = 99.96% CPU time = 144.21 sec = 2.40 min = 0.04 hr = 100.05% CPU time = 144.22 sec = 2.40 min = 0.04 hr = 100.06% CPU time = 144.22 sec = 2.40 min = 0.04 hr = 100.05% CPU time = 144.23 sec = 2.40 min = 0.04 hr = 100.06% CPU time = 144.20 sec = 2.40 min = 0.04 hr = 100.04% CPU time = 144.07 sec = 2.40 min = 0.04 hr = 99.95% REAL time = 144.14 sec = 2.40 min = 0.04 hr ratio = 800.21% date: Thu Dec 20 15:45:57 2018 time: Geometry Optimization : 6.5 [ 3.2 0.5 0.5 0.5 0.5 0.5 0.5 0.5 ] 25.6% 3.2 time: Initial Guess : 16.6 [ 2.1 2.1 2.1 2.1 2.1 2.1 2.1 2.1 ] 99.7% 2.1 time: atomic calculations : 1.1 [ 1.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 1.1 time: One-Electron Integrals : 15.8 [ 11.1 0.7 0.7 0.7 0.7 0.7 0.8 0.3 ] 17.8% 11.1 time: Diagonalize : 28.2 [ 3.8 3.5 3.5 3.5 3.5 3.5 3.5 3.5 ] 92.4% 3.8 time: Matrix Multiply : 47.0 [ 7.8 5.6 5.6 5.6 5.6 5.6 5.6 5.6 ] 74.9% 7.8 time: Orthogonalize : 1.5 [ 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 ] 98.8% 0.2 time: SCF Equations : 785.0 [ 105.2 97.1 97.1 97.1 97.1 97.1 97.1 97.1 ] 93.3% 105.2 time: Inversion of V-Matrix : 9.2 [ 9.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 9.2 time: Coulomb-type Integrals : 403.8 [ 57.7 50.7 50.8 50.8 51.9 51.1 53.0 37.8 ] 87.6% 57.6 time: Grid Construction : 31.4 [ 3.9 3.9 3.9 3.9 3.9 3.9 3.9 3.9 ] 100.0% 3.9 time: Numerical Integration : 101.0 [ 12.6 12.6 12.6 12.6 12.6 12.6 12.6 12.6 ] 100.0% 12.6 time: Diagonalization : 25.2 [ 3.4 3.1 3.1 3.1 3.1 3.1 3.1 3.1 ] 92.9% 3.4 time: Plane Rotations : 0.0 [ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 0.0% 0.0 time: Lagrangian : 0.0 [ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 0.0% 0.0 time: scf equations : 384.8 [ 48.1 48.1 48.1 48.1 48.1 48.1 48.1 48.1 ] 100.0% 48.1 time: Ex. - Corr. Response : 75.4 [ 9.4 9.4 9.4 9.4 9.4 9.4 9.4 9.4 ] 100.0% 9.4 time: rotate : 1.2 [ 0.2 0.1 0.2 0.2 0.2 0.2 0.2 0.2 ] 98.4% 0.2 time: One-Electron Gradient : 39.7 [ 8.5 4.5 5.2 5.2 5.4 3.8 5.0 2.1 ] 58.5% 8.5 time: Coulomb-type Gradient : 138.5 [ 19.3 16.1 17.7 17.7 19.3 18.0 19.0 11.2 ] 89.5% 19.3 time: Ex. - Corr. Gradient : 41.3 [ 5.4 5.4 5.1 5.1 5.1 5.1 5.1 5.1 ] 95.7% 5.4