Priroda 17 (2018.11.18) copyright (c) Dimitri N. Laikov date: Fri Dec 7 13:32:16 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 <$molecule < cartesian < 82 0.00000000 0.00000000 0.00000000 < 82 -1.95616776 -1.95616776 -1.95616776 < 82 1.95616776 -1.95616776 -1.95616776 < 82 -1.95616776 1.95616776 -1.95616776 < 82 1.95616776 1.95616776 -1.95616776 < 82 -1.95616776 -1.95616776 1.95616776 < 82 1.95616776 -1.95616776 1.95616776 < 82 -1.95616776 1.95616776 1.95616776 < 82 1.95616776 1.95616776 1.95616776 < 82 -3.56195797 -0.00000000 -0.00000000 < 82 3.56195797 -0.00000000 0.00000000 < 82 -0.00000000 -3.56195797 -0.00000000 < 82 0.00000000 3.56195797 -0.00000000 < 82 -0.00000000 -0.00000000 -3.56195797 < 82 -0.00000000 -0.00000000 3.56195797 < 1 -5.41481533 -0.00000000 -0.00000000 < 1 5.41481533 -0.00000000 0.00000000 < 1 -0.00000000 -5.41481533 -0.00000000 < 1 0.00000000 5.41481533 -0.00000000 < 1 -0.00000000 -0.00000000 -5.41481533 < 1 -0.00000000 -0.00000000 5.41481533 <$end Atomic Coordinates: 82 0.00000000 0.00000000 0.00000000 82 -1.95616776 -1.95616776 -1.95616776 82 1.95616776 -1.95616776 -1.95616776 82 -1.95616776 1.95616776 -1.95616776 82 1.95616776 1.95616776 -1.95616776 82 -1.95616776 -1.95616776 1.95616776 82 1.95616776 -1.95616776 1.95616776 82 -1.95616776 1.95616776 1.95616776 82 1.95616776 1.95616776 1.95616776 82 -3.56195797 -0.00000000 -0.00000000 82 3.56195797 -0.00000000 0.00000000 82 -0.00000000 -3.56195797 -0.00000000 82 0.00000000 3.56195797 -0.00000000 82 -0.00000000 -0.00000000 -3.56195797 82 -0.00000000 -0.00000000 3.56195797 1 -5.41481533 -0.00000000 -0.00000000 1 5.41481533 -0.00000000 0.00000000 1 -0.00000000 -5.41481533 -0.00000000 1 0.00000000 5.41481533 -0.00000000 1 -0.00000000 -0.00000000 -5.41481533 1 -0.00000000 -0.00000000 5.41481533 # formula: H6Pb15 internuclear distances: Pb1 | Pb2 : 3.38818 Pb3 : 3.38818 Pb4 : 3.38818 Pb5 : 3.38818 | Pb6 : 3.38818 Pb7 : 3.38818 Pb8 : 3.38818 Pb9 : 3.38818 | Pb10 : 3.56196 Pb11 : 3.56196 Pb12 : 3.56196 Pb13 : 3.56196 | Pb14 : 3.56196 Pb15 : 3.56196 Pb2 | Pb1 : 3.38818 Pb3 : 3.91234 Pb4 : 3.91234 Pb6 : 3.91234 | Pb10 : 3.19871 Pb12 : 3.19871 Pb14 : 3.19871 Pb3 | Pb1 : 3.38818 Pb2 : 3.91234 Pb5 : 3.91234 Pb7 : 3.91234 | Pb11 : 3.19871 Pb12 : 3.19871 Pb14 : 3.19871 Pb4 | Pb1 : 3.38818 Pb2 : 3.91234 Pb5 : 3.91234 Pb8 : 3.91234 | Pb10 : 3.19871 Pb13 : 3.19871 Pb14 : 3.19871 Pb5 | Pb1 : 3.38818 Pb3 : 3.91234 Pb4 : 3.91234 Pb9 : 3.91234 | Pb11 : 3.19871 Pb13 : 3.19871 Pb14 : 3.19871 Pb6 | Pb1 : 3.38818 Pb2 : 3.91234 Pb7 : 3.91234 Pb8 : 3.91234 | Pb10 : 3.19871 Pb12 : 3.19871 Pb15 : 3.19871 Pb7 | Pb1 : 3.38818 Pb3 : 3.91234 Pb6 : 3.91234 Pb9 : 3.91234 | Pb11 : 3.19871 Pb12 : 3.19871 Pb15 : 3.19871 Pb8 | Pb1 : 3.38818 Pb4 : 3.91234 Pb6 : 3.91234 Pb9 : 3.91234 | Pb10 : 3.19871 Pb13 : 3.19871 Pb15 : 3.19871 Pb9 | Pb1 : 3.38818 Pb5 : 3.91234 Pb7 : 3.91234 Pb8 : 3.91234 | Pb11 : 3.19871 Pb13 : 3.19871 Pb15 : 3.19871 Pb10 | Pb1 : 3.56196 Pb2 : 3.19871 Pb4 : 3.19871 Pb6 : 3.19871 | Pb8 : 3.19871 H1 : 1.85286 Pb11 | Pb1 : 3.56196 Pb3 : 3.19871 Pb5 : 3.19871 Pb7 : 3.19871 | Pb9 : 3.19871 H2 : 1.85286 Pb12 | Pb1 : 3.56196 Pb2 : 3.19871 Pb3 : 3.19871 Pb6 : 3.19871 | Pb7 : 3.19871 H3 : 1.85286 Pb13 | Pb1 : 3.56196 Pb4 : 3.19871 Pb5 : 3.19871 Pb8 : 3.19871 | Pb9 : 3.19871 H4 : 1.85286 Pb14 | Pb1 : 3.56196 Pb2 : 3.19871 Pb3 : 3.19871 Pb4 : 3.19871 | Pb5 : 3.19871 H5 : 1.85286 Pb15 | Pb1 : 3.56196 Pb6 : 3.19871 Pb7 : 3.19871 Pb8 : 3.19871 | Pb9 : 3.19871 H6 : 1.85286 H1 | Pb10 : 1.85286 H2 | Pb11 : 1.85286 H3 | Pb12 : 1.85286 H4 | Pb13 : 1.85286 H5 | Pb14 : 1.85286 H6 | Pb15 : 1.85286 largest = 10.82963 atom 82 core = 5, 4, 3, 1 at.d.=0 Kinetic energy corrections: atomic number 82: N = 15 atomic number 1: N = 15 Finite nucleus model: 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/b2un.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} Basis set input: '/home/dima/work/program/basis/b2un.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: non-relativistic +--------------------------------------- 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 : 1.0 [ 0.2 0.1 0.1 0.1 0.1 0.1 0.1 0.1 ] 62.9% 0.2 Initial Guess time: atomic calculations : 3.9 [ 3.9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 3.9 time: Orthogonalize : 0.6 [ 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 ] 99.6% 0.1 time: Initial Guess : 44.3 [ 5.5 5.5 5.5 5.5 5.5 5.5 5.5 5.5 ] 99.9% 5.5 SCF Equations: time: One-Electron Integrals : 10.4 [ 2.2 1.2 1.2 1.2 1.3 1.3 1.3 0.6 ] 58.1% 2.2 time: Inversion of V-Matrix : 17.3 [ 17.3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 17.3 time: Orthogonalize : 0.6 [ 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 ] 98.4% 0.1 it. energy energy change gradient time Grid: 89592 points 0-324966.9450432030 0.0000000000 0.10206329 180.8 1 0.04306281 11.6 2 0.01119418 42.7 3 0.00191311 73.9 1-324967.6592911145 -0.7142479115 0.03286584 292.3 1 0.02143427 15.4 2 0.00931442 26.9 3 0.00558678 38.4 4 0.00184616 51.0 5 0.00073406 82.7 2-324967.7769172136 -0.1176260991 0.00482572 412.7 1 0.00275992 31.6 2 0.00150423 44.0 3 0.00053929 55.5 4 0.00042036 67.1 5 0.00014619 80.2 6 0.00006762 112.0 7 0.00003585 143.7 8 0.00001414 175.5 3-324967.7791023885 -0.0021851749 0.00013349 611.5 1 0.00005680 11.5 2 0.00002431 23.0 3 0.00001236 35.1 4 0.00000617 66.7 5 0.00000368 98.4 6 0.00000207 130.1 7 0.00000131 149.6 8 0.00000063 161.2 9 0.00000032 172.8 Grid: 340092 points 4-324967.7834285902 -0.0043262017 0.00138056 877.9 1 0.00029625 31.6 2 0.00016959 43.9 3 0.00010885 55.5 4 0.00007218 67.0 5 0.00003620 80.2 6 0.00001323 111.8 7 0.00001175 143.5 8 0.00000374 175.2 9 0.00000243 195.2 10 0.00000158 206.8 5-324967.7836719658 -0.0002433755 0.00000411 1103.6 1 0.00000202 23.0 2 0.00000079 54.5 3 0.00000055 86.1 4 0.00000037 117.7 6-324967.7836719748 -0.0000000090 0.00000037 1240.3 converged! time: Coulomb-type Integrals : 592.0 [ 81.9 74.8 74.8 74.8 76.2 75.5 76.7 57.2 ] 90.4% 81.8 time: Grid Construction : 57.3 [ 7.2 7.2 7.2 7.2 7.2 7.2 7.2 7.2 ] 100.0% 7.2 time: Numerical Integration : 191.4 [ 23.9 23.9 23.9 23.9 23.9 23.9 23.9 23.9 ] 100.0% 23.9 time: Diagonalization : 15.1 [ 1.9 1.9 1.9 1.9 1.9 1.9 1.9 1.9 ] 97.8% 1.9 time: Matrix Multiply : 89.6 [ 16.1 10.5 10.5 10.5 10.5 10.5 10.6 10.5 ] 69.6% 16.1 time: Plane Rotations : 2.4 [ 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 ] 93.8% 0.3 time: SCF Equations : 1247.6 [ 156.4 155.9 155.9 155.9 155.9 155.9 155.9 155.9 ] 99.7% 156.4 7 F, 39 F1 E = -324967.7836719748 T = 427441.18643572 V = -1040325.13544909 J = 207430.10641170 Ex = -5817.32432665 Ec = -75.94590485 dipole = 0.000014 au ( 0.000036 D) One-Electron Energies (alpha) occupied: 611 -0.191890 612 -0.191890 613 -0.177200 614 -0.177199 615 -0.177199 616 -0.175431 617 -0.175430 618 -0.175430 virtual: 619 -0.114402 620 -0.114401 621 -0.113025 622 -0.113025 623 -0.113024 624 -0.109151 625 -0.109149 626 -0.109149 time: One-Electron Gradient : 111.9 [ 16.0 14.3 15.5 15.5 15.6 15.2 13.8 6.0 ] 87.2% 16.0 time: Coulomb-type Gradient : 37.3 [ 5.3 4.2 4.8 4.8 5.3 5.0 5.2 2.6 ] 87.6% 5.3 time: Ex. - Corr. Gradient : 25.0 [ 3.4 3.4 3.0 3.0 3.1 3.1 3.1 3.0 ] 92.2% 3.4 eng>$Energy eng> E=-3.2496778367197e+05 eng> D= 8.22833798e-06 -8.04513521e-06 -8.47195192e-06 eng> G= 2.74953351e-07 -2.77138741e-07 4.21582688e-08 eng> -7.98264465e-06 -8.02084727e-06 -1.30425924e-05 eng> 7.98136976e-06 -7.94367617e-06 -1.30483657e-05 eng> -8.12982003e-06 8.04107047e-06 -1.29657767e-05 eng> 7.98441906e-06 8.02201107e-06 -1.30021805e-05 eng> -7.94211220e-06 -8.02567962e-06 1.30604846e-05 eng> 7.90216416e-06 -7.83497776e-06 1.31109282e-05 eng> -8.11886314e-06 8.09700369e-06 1.29616142e-05 eng> 7.96678394e-06 7.95941406e-06 1.30852074e-05 eng> 3.90943399e-07 1.89892550e-07 -5.74203613e-08 eng> -3.31567933e-07 -1.10417901e-08 -3.22471796e-08 eng> -7.02664593e-08 3.89296653e-07 -3.64967372e-08 eng> -5.60697654e-08 -4.73234285e-07 -5.98035445e-08 eng> 4.96754230e-08 -4.18513397e-08 2.40457524e-07 eng> 1.67223331e-07 -1.23512896e-07 -2.90297061e-07 eng> 2.09994587e-06 5.04267597e-09 5.11278372e-09 eng> -2.13378487e-06 1.44350683e-08 -1.50974621e-09 eng> -1.88430430e-08 2.07717318e-06 -2.76057676e-09 eng> -9.53998336e-09 -2.05211914e-06 1.18768883e-10 eng> -9.16511071e-09 3.47625563e-09 2.07318189e-06 eng> -1.48025803e-08 5.26439150e-09 -2.03981196e-06 eng>$end G(max) = 0.00001731 |G| = 0.00004909 Geometry Optimization Step 1: Energy: -324967.78367197 63 cartesian, 4758 internal coordinates 57 independent variables include g max. gradient = 0.0000060 (internal), 0.0000131 (cartesian) max. displacement = 0.0001583 (internal), 0.0000797 (cartesian) iter 0: rmax = 0.0001583081, xmax = 0.0000796700 iter 1: rmax = 0.0000000254, xmax = 0.0000000015 iter 2: rmax = 0.0000000242, xmax = 0.0000000008 iter 3: rmax = 0.0000000242, xmax = 0.0000000007 iter 4: rmax = 0.0000000242, xmax = 0.0000000008 iter 5: rmax = 0.0000000242, xmax = 0.0000000007 iter 6: rmax = 0.0000000242, xmax = 0.0000000005 iter 7: rmax = 0.0000000242, xmax = 0.0000000004 iter 8: rmax = 0.0000000254, xmax = 0.0000000007 iter 9: rmax = 0.0000000242, xmax = 0.0000000007 iter 10: rmax = 0.0000000271, xmax = 0.0000000005 iter 11: rmax = 0.0000000254, xmax = 0.0000000006 iter 12: rmax = 0.0000000242, xmax = 0.0000000008 iter 13: rmax = 0.0000000254, xmax = 0.0000000006 iter 14: rmax = 0.0000000254, xmax = 0.0000000006 iter 15: rmax = 0.0000000314, xmax = 0.0000000007 iter 16: rmax = 0.0000000242, xmax = 0.0000000007 iter 17: rmax = 0.0000000242, xmax = 0.0000000007 iter 18: rmax = 0.0000000242, xmax = 0.0000000007 iter 19: rmax = 0.0000000242, xmax = 0.0000000006 iter 20: rmax = 0.0000000242, xmax = 0.0000000005 iter 21: rmax = 0.0000000242, xmax = 0.0000000004 iter 22: rmax = 0.0000000242, xmax = 0.0000000003 iter 23: rmax = 0.0000000242, xmax = 0.0000000004 iter 24: rmax = 0.0000000242, xmax = 0.0000000004 iter 25: rmax = 0.0000000242, xmax = 0.0000000005 iter 26: rmax = 0.0000000254, xmax = 0.0000000006 iter 27: rmax = 0.0000000242, xmax = 0.0000000004 iter 28: rmax = 0.0000000242, xmax = 0.0000000007 iter 29: rmax = 0.0000000271, xmax = 0.0000000007 iter 30: rmax = 0.0000000254, xmax = 0.0000000007 iter 31: rmax = 0.0000000242, xmax = 0.0000000004 iter 32: rmax = 0.0000000254, xmax = 0.0000000008 iter 33: rmax = 0.0000000242, xmax = 0.0000000005 iter 34: rmax = 0.0000000242, xmax = 0.0000000007 iter 35: rmax = 0.0000000242, xmax = 0.0000000005 iter 36: rmax = 0.0000000242, xmax = 0.0000000005 iter 37: rmax = 0.0000000242, xmax = 0.0000000004 iter 38: rmax = 0.0000000171, xmax = 0.0000000006 iter 39: rmax = 0.0000000254, xmax = 0.0000000008 iter 40: rmax = 0.0000000174, xmax = 0.0000000010 iter 41: rmax = 0.0000000254, xmax = 0.0000000008 iter 42: rmax = 0.0000000254, xmax = 0.0000000008 iter 43: rmax = 0.0000000254, xmax = 0.0000000007 iter 44: rmax = 0.0000000271, xmax = 0.0000000008 iter 45: rmax = 0.0000000242, xmax = 0.0000000009 iter 46: rmax = 0.0000000242, xmax = 0.0000000003 iter 47: rmax = 0.0000000254, xmax = 0.0000000003 iter 48: rmax = 0.0000000271, xmax = 0.0000000005 iter 49: rmax = 0.0000000254, xmax = 0.0000000004 iter 50: rmax = 0.0000000242, xmax = 0.0000000007 iter 51: rmax = 0.0000000242, xmax = 0.0000000006 iter 52: rmax = 0.0000000254, xmax = 0.0000000008 iter 53: rmax = 0.0000000242, xmax = 0.0000000008 iter 54: rmax = 0.0000000242, xmax = 0.0000000006 iter 55: rmax = 0.0000000217, xmax = 0.0000000006 iter 56: rmax = 0.0000000254, xmax = 0.0000000007 iter 57: rmax = 0.0000000254, xmax = 0.0000000008 iter 58: rmax = 0.0000000254, xmax = 0.0000000007 iter 59: rmax = 0.0000000254, xmax = 0.0000000003 iter 60: rmax = 0.0000000254, xmax = 0.0000000006 iter 61: rmax = 0.0000000242, xmax = 0.0000000006 iter 62: rmax = 0.0000000254, xmax = 0.0000000007 iter 63: rmax = 0.0000000254, xmax = 0.0000000006 max. displacement = 0.0001583 (internal), 0.0000797 (cartesian) OPTIMIZATION CONVERGED in 0 steps! MOL>$molecule MOL> cartesian MOL> 82 0.00000000 0.00000000 0.00000000 MOL> 82 -1.95616776 -1.95616776 -1.95616776 MOL> 82 1.95616776 -1.95616776 -1.95616776 MOL> 82 -1.95616776 1.95616776 -1.95616776 MOL> 82 1.95616776 1.95616776 -1.95616776 MOL> 82 -1.95616776 -1.95616776 1.95616776 MOL> 82 1.95616776 -1.95616776 1.95616776 MOL> 82 -1.95616776 1.95616776 1.95616776 MOL> 82 1.95616776 1.95616776 1.95616776 MOL> 82 -3.56195797 -0.00000000 -0.00000000 MOL> 82 3.56195797 -0.00000000 0.00000000 MOL> 82 -0.00000000 -3.56195797 -0.00000000 MOL> 82 0.00000000 3.56195797 -0.00000000 MOL> 82 -0.00000000 -0.00000000 -3.56195797 MOL> 82 -0.00000000 -0.00000000 3.56195797 MOL> 1 -5.41481533 -0.00000000 -0.00000000 MOL> 1 5.41481533 -0.00000000 0.00000000 MOL> 1 -0.00000000 -5.41481533 -0.00000000 MOL> 1 0.00000000 5.41481533 -0.00000000 MOL> 1 -0.00000000 -0.00000000 -5.41481533 MOL> 1 -0.00000000 -0.00000000 5.41481533 MOL>$end MOL> Energy = -324967.7836719748 Atomic Coordinates: 82 0.00000000 0.00000000 0.00000000 82 -1.95616776 -1.95616776 -1.95616776 82 1.95616776 -1.95616776 -1.95616776 82 -1.95616776 1.95616776 -1.95616776 82 1.95616776 1.95616776 -1.95616776 82 -1.95616776 -1.95616776 1.95616776 82 1.95616776 -1.95616776 1.95616776 82 -1.95616776 1.95616776 1.95616776 82 1.95616776 1.95616776 1.95616776 82 -3.56195797 -0.00000000 -0.00000000 82 3.56195797 -0.00000000 0.00000000 82 -0.00000000 -3.56195797 -0.00000000 82 0.00000000 3.56195797 -0.00000000 82 -0.00000000 -0.00000000 -3.56195797 82 -0.00000000 -0.00000000 3.56195797 1 -5.41481533 -0.00000000 -0.00000000 1 5.41481533 -0.00000000 0.00000000 1 -0.00000000 -5.41481533 -0.00000000 1 0.00000000 5.41481533 -0.00000000 1 -0.00000000 -0.00000000 -5.41481533 1 -0.00000000 -0.00000000 5.41481533 # time: Geometry Optimization : 8.3 [ 4.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 ] 23.1% 4.5 ============================================================ Memory used = 64184 KB Memory used = 19592 KB Memory used = 19592 KB Memory used = 19592 KB Memory used = 19592 KB Memory used = 19592 KB Memory used = 19592 KB Memory used = 19592 KB Disk used = 379600 KB, 758300 KB written, 7796536 KB read Disk used = 0 KB, 0 KB written, 7796536 KB read Disk used = 0 KB, 0 KB written, 7796536 KB read Disk used = 0 KB, 0 KB written, 7796536 KB read Disk used = 0 KB, 0 KB written, 7796536 KB read Disk used = 0 KB, 0 KB written, 7796536 KB read Disk used = 0 KB, 0 KB written, 7796536 KB read Disk used = 0 KB, 0 KB written, 7796536 KB read Message passing statistics: node sent KB # msg time received time 0 2591331 18601 13.2 783601 32510 21.8 1 631193 27443 10.7 1121478 13299 46.7 2 633192 27437 13.8 1123523 13297 45.0 3 635213 27434 8.3 1125588 13296 43.6 4 637254 27434 7.7 1127667 13296 41.4 5 637767 27386 7.0 1128187 13247 42.2 6 639799 27386 7.9 1130257 13247 38.9 7 626850 27386 26.7 1117040 13247 42.8 CPU time = 192.43 sec = 3.21 min = 0.05 hr = 100.06% CPU time = 192.43 sec = 3.21 min = 0.05 hr = 100.06% CPU time = 192.42 sec = 3.21 min = 0.05 hr = 100.05% CPU time = 192.43 sec = 3.21 min = 0.05 hr = 100.06% CPU time = 192.41 sec = 3.21 min = 0.05 hr = 100.05% CPU time = 192.43 sec = 3.21 min = 0.05 hr = 100.05% CPU time = 192.43 sec = 3.21 min = 0.05 hr = 100.05% CPU time = 192.41 sec = 3.21 min = 0.05 hr = 100.05% REAL time = 192.32 sec = 3.21 min = 0.05 hr ratio = 800.43% date: Fri Dec 7 13:35:28 2018 time: Geometry Optimization : 8.3 [ 4.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 ] 23.1% 4.5 time: Initial Guess : 44.3 [ 5.5 5.5 5.5 5.5 5.5 5.5 5.5 5.5 ] 99.9% 5.5 time: atomic calculations : 3.9 [ 3.9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 3.9 time: One-Electron Integrals : 11.9 [ 3.7 1.2 1.2 1.2 1.3 1.3 1.3 0.6 ] 40.0% 3.7 time: Diagonalize : 10.9 [ 1.4 1.3 1.3 1.3 1.3 1.3 1.3 1.3 ] 94.8% 1.4 time: Matrix Multiply : 90.3 [ 16.2 10.6 10.6 10.6 10.6 10.6 10.6 10.6 ] 69.7% 16.2 time: Orthogonalize : 1.5 [ 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 ] 98.9% 0.2 time: SCF Equations : 1247.6 [ 156.4 155.9 155.9 155.9 155.9 155.9 155.9 155.9 ] 99.7% 156.4 time: Overlap-type Integrals : 0.0 [ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 0.0% 0.0 time: Coulomb-type Integrals : 592.0 [ 81.9 74.8 74.8 74.8 76.2 75.5 76.7 57.2 ] 90.4% 81.8 time: Density Fit : 0.0 [ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 0.0% 0.0 time: Grid Construction : 57.3 [ 7.2 7.2 7.2 7.2 7.2 7.2 7.2 7.2 ] 100.0% 7.2 time: Numerical Integration : 191.4 [ 23.9 23.9 23.9 23.9 23.9 23.9 23.9 23.9 ] 100.0% 23.9 time: Diagonalization : 15.1 [ 1.9 1.9 1.9 1.9 1.9 1.9 1.9 1.9 ] 97.8% 1.9 time: Plane Rotations : 2.4 [ 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 ] 93.8% 0.3 time: Inversion of V-Matrix : 17.3 [ 17.3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 17.3 time: Density Matrix : 2.6 [ 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 ] 95.1% 0.3 time: Rotation Gradient : 5.1 [ 0.6 0.6 0.6 0.6 0.6 0.6 0.6 0.6 ] 99.4% 0.6 time: scf equations : 829.3 [ 103.7 103.7 103.7 103.7 103.7 103.7 103.7 103.7 ] 100.0% 103.6 time: Ex. - Corr. Response : 143.9 [ 18.0 18.0 18.0 18.0 18.0 18.0 18.0 18.0 ] 100.0% 18.0 time: rotate : 2.3 [ 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 ] 97.0% 0.3 time: One-Electron Gradient : 111.9 [ 16.0 14.3 15.5 15.5 15.6 15.2 13.8 6.0 ] 87.2% 16.0 time: Overlap-type Gradient : 0.0 [ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 0.0% 0.0 time: Coulomb-type Gradient : 37.3 [ 5.3 4.2 4.8 4.8 5.3 5.0 5.2 2.6 ] 87.6% 5.3 time: Ex. - Corr. Gradient : 25.0 [ 3.4 3.4 3.0 3.0 3.1 3.1 3.1 3.0 ] 92.2% 3.4