1 2 MPQC: Massively Parallel Quantum Chemistry 3 Version 2.3.0-alpha 4 5 Machine: i686-pc-linux-gnu 6 User: cljanss@n102 7 Start Time: Sun Jan 9 18:46:46 2005 8 9 Using ProcMessageGrp for message passing (number of nodes = 1). 10 Using PthreadThreadGrp for threading (number of threads = 1). 11 Using ProcMemoryGrp for distributed shared memory. 12 Total number of processors = 1 13 14 Using IntegralV3 by default for molecular integrals evaluation 15 16 Reading file /home/cljanss/src/SC/lib/atominfo.kv. 17 WARNING: two unbound groups of atoms 18 consider using extra_bonds input 19 20 adding bond between 1 and 2 21 22 IntCoorGen: generated 1 coordinates. 23 Forming optimization coordinates: 24 SymmMolecularCoor::form_variable_coordinates() 25 expected 0 coordinates 26 found 1 variable coordinates 27 found 0 constant coordinates 28 Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv. 29 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv. 30 31 CLSCF::init: total charge = 0 32 33 Starting from core Hamiltonian guess 34 35 Using symmetric orthogonalization. 36 n(basis): 1 0 0 0 0 1 0 0 37 Maximum orthogonalization residual = 1.65987 38 Minimum orthogonalization residual = 0.340127 39 docc = [ 1 0 0 0 0 0 0 0 ] 40 nbasis = 2 41 42 CLSCF::init: total charge = 0 43 44 Projecting guess wavefunction into the present basis set 45 46 SCF::compute: energy accuracy = 1.0000000e-06 47 48 integral intermediate storage = 2107 bytes 49 integral cache = 31997845 bytes 50 nuclear repulsion energy = 0.7151043905 51 52 4 integrals 53 iter 1 energy = -1.1167593102 delta = 6.95656e-01 54 4 integrals 55 iter 2 energy = -1.1167593102 delta = 0.00000e+00 56 57 HOMO is 1 Ag = -0.578554 58 LUMO is 1 B1u = 0.671144 59 60 total scf energy = -1.1167593102 61 62 Projecting the guess density. 63 64 The number of electrons in the guess density = 2 65 Using symmetric orthogonalization. 66 n(basis): 31 11 19 19 11 31 19 19 67 Maximum orthogonalization residual = 6.63706 68 Minimum orthogonalization residual = 5.57489e-06 69 The number of electrons in the projected density = 1.99969 70 71 docc = [ 1 0 0 0 0 0 0 0 ] 72 nbasis = 160 73 74 Molecular formula H2 75 76 MPQC options: 77 matrixkit = <ReplSCMatrixKit> 78 filename = basis1_h2scfaugccpv5zd2h 79 restart_file = basis1_h2scfaugccpv5zd2h.ckpt 80 restart = no 81 checkpoint = no 82 savestate = no 83 do_energy = yes 84 do_gradient = yes 85 optimize = no 86 write_pdb = no 87 print_mole = yes 88 print_timings = yes 89 90 91 SCF::compute: energy accuracy = 1.0000000e-08 92 93 integral intermediate storage = 3263804 bytes 94 integral cache = 28530116 bytes 95 nuclear repulsion energy = 0.7151043905 96 97 44232136 integrals 98 iter 1 energy = -1.1254050851 delta = 3.23451e-03 99 44233018 integrals 100 iter 2 energy = -1.1333289735 delta = 5.27155e-04 101 44233018 integrals 102 iter 3 energy = -1.1336072054 delta = 1.17784e-04 103 44233018 integrals 104 iter 4 energy = -1.1336183432 delta = 2.78663e-05 105 44233018 integrals 106 iter 5 energy = -1.1336187746 delta = 7.14224e-06 107 44233018 integrals 108 iter 6 energy = -1.1336187751 delta = 5.02574e-07 109 44233018 integrals 110 iter 7 energy = -1.1336187751 delta = 2.41691e-08 111 112 HOMO is 1 Ag = -0.594914 113 LUMO is 2 Ag = 0.038624 114 115 total scf energy = -1.1336187751 116 117 SCF::compute: gradient accuracy = 1.0000000e-06 118 119 Total Gradient: 120 1 H 0.0000000000 0.0000000000 0.0047586011 121 2 H 0.0000000000 0.0000000000 -0.0047586011 122Value of the MolecularEnergy: -1.1336187751 123 124 125 Gradient of the MolecularEnergy: 126 1 0.0047586011 127 128 Function Parameters: 129 value_accuracy = 5.421192e-09 (1.000000e-08) (computed) 130 gradient_accuracy = 5.421192e-07 (1.000000e-06) (computed) 131 hessian_accuracy = 0.000000e+00 (1.000000e-04) 132 133 Molecular Coordinates: 134 IntMolecularCoor Parameters: 135 update_bmat = no 136 scale_bonds = 1.0000000000 137 scale_bends = 1.0000000000 138 scale_tors = 1.0000000000 139 scale_outs = 1.0000000000 140 symmetry_tolerance = 1.000000e-05 141 simple_tolerance = 1.000000e-03 142 coordinate_tolerance = 1.000000e-07 143 have_fixed_values = 0 144 max_update_steps = 100 145 max_update_disp = 0.500000 146 have_fixed_values = 0 147 148 Molecular formula: H2 149 molecule<Molecule>: ( 150 symmetry = d2h 151 unit = "angstrom" 152 { n atoms geometry }={ 153 1 H [ 0.0000000000 0.0000000000 0.3700000000] 154 2 H [ 0.0000000000 0.0000000000 -0.3700000000] 155 } 156 ) 157 Atomic Masses: 158 1.00783 1.00783 159 160 Bonds: 161 STRE s1 0.74000 1 2 H-H 162 163 SymmMolecularCoor Parameters: 164 change_coordinates = no 165 transform_hessian = yes 166 max_kappa2 = 10.000000 167 168 GaussianBasisSet: 169 nbasis = 160 170 nshell = 40 171 nprim = 46 172 name = "aug-cc-pV5Z" 173 Natural Population Analysis: 174 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) 175 1 H -0.000000 0.997232 0.001689 0.000672 0.000374 0.000033 176 2 H -0.000000 0.997232 0.001689 0.000672 0.000374 0.000033 177 178 SCF Parameters: 179 maxiter = 40 180 density_reset_frequency = 10 181 level_shift = 0.000000 182 183 CLSCF Parameters: 184 charge = 0.0000000000 185 ndocc = 1 186 docc = [ 1 0 0 0 0 0 0 0 ] 187 188 The following keywords in "basis1_h2scfaugccpv5zd2h.in" were ignored: 189 mpqc:mole:guess_wavefunction:multiplicity 190 mpqc:mole:multiplicity 191 192 CPU Wall 193mpqc: 122.37 122.40 194 NAO: 0.45 0.45 195 calc: 121.45 121.46 196 compute gradient: 43.00 43.00 197 nuc rep: 0.00 0.00 198 one electron gradient: 0.68 0.69 199 overlap gradient: 0.22 0.22 200 two electron gradient: 42.10 42.10 201 contribution: 39.83 39.83 202 start thread: 39.82 39.82 203 stop thread: 0.00 0.00 204 setup: 2.27 2.27 205 vector: 78.45 78.45 206 density: 0.00 0.01 207 evals: 0.04 0.02 208 extrap: 0.02 0.02 209 fock: 78.17 78.19 210 accum: 0.00 0.00 211 ao_gmat: 76.84 76.85 212 start thread: 76.84 76.85 213 stop thread: 0.00 0.00 214 init pmax: 0.00 0.00 215 local data: 0.07 0.05 216 setup: 0.56 0.58 217 sum: 0.00 0.00 218 symm: 0.63 0.63 219 input: 0.47 0.49 220 vector: 0.01 0.00 221 density: 0.01 0.00 222 evals: 0.00 0.00 223 extrap: 0.00 0.00 224 fock: 0.00 0.00 225 accum: 0.00 0.00 226 ao_gmat: 0.00 0.00 227 start thread: 0.00 0.00 228 stop thread: 0.00 0.00 229 init pmax: 0.00 0.00 230 local data: 0.00 0.00 231 setup: 0.00 0.00 232 sum: 0.00 0.00 233 symm: 0.00 0.00 234 235 End Time: Sun Jan 9 18:48:49 2005 236 237