1 2 MPQC: Massively Parallel Quantum Chemistry 3 Version 2.3.0-alpha 4 5 Machine: i686-pc-linux-gnu 6 User: cljanss@n68 7 Start Time: Sun Jan 9 18:46:04 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 18 IntCoorGen: generated 4 coordinates. 19 Forming optimization coordinates: 20 SymmMolecularCoor::form_variable_coordinates() 21 expected 3 coordinates 22 found 1 variable coordinates 23 found 0 constant coordinates 24 Reading file /home/cljanss/src/SC/lib/basis/4-31g.kv. 25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv. 26 27 CLSCF::init: total charge = 0 28 29 Starting from core Hamiltonian guess 30 31 Using symmetric orthogonalization. 32 n(basis): 3 0 0 0 0 2 1 1 33 Maximum orthogonalization residual = 1.78036 34 Minimum orthogonalization residual = 0.220063 35 docc = [ 2 0 0 0 0 1 0 0 ] 36 nbasis = 7 37 38 CLSCF::init: total charge = 0 39 40 Projecting guess wavefunction into the present basis set 41 42 SCF::compute: energy accuracy = 1.0000000e-06 43 44 integral intermediate storage = 15938 bytes 45 integral cache = 31983614 bytes 46 nuclear repulsion energy = 3.4600050896 47 48 565 integrals 49 iter 1 energy = -15.5444771441 delta = 4.81608e-01 50 565 integrals 51 iter 2 energy = -15.5609921596 delta = 5.17665e-02 52 565 integrals 53 iter 3 energy = -15.5612747550 delta = 8.23412e-03 54 565 integrals 55 iter 4 energy = -15.5612780248 delta = 1.04461e-03 56 565 integrals 57 iter 5 energy = -15.5612780338 delta = 5.77150e-05 58 59 HOMO is 1 B1u = -0.427823 60 LUMO is 1 B2u = 0.211050 61 62 total scf energy = -15.5612780338 63 64 Projecting the guess density. 65 66 The number of electrons in the guess density = 6 67 Using symmetric orthogonalization. 68 n(basis): 5 0 0 0 0 4 2 2 69 Maximum orthogonalization residual = 3.13833 70 Minimum orthogonalization residual = 0.0216112 71 The number of electrons in the projected density = 5.99844 72 73 docc = [ 2 0 0 0 0 1 0 0 ] 74 nbasis = 13 75 76 Molecular formula H2Be 77 78 MPQC options: 79 matrixkit = <ReplSCMatrixKit> 80 filename = basis1_beh2scf431gd2h 81 restart_file = basis1_beh2scf431gd2h.ckpt 82 restart = no 83 checkpoint = no 84 savestate = no 85 do_energy = yes 86 do_gradient = yes 87 optimize = no 88 write_pdb = no 89 print_mole = yes 90 print_timings = yes 91 92 93 SCF::compute: energy accuracy = 1.0000000e-08 94 95 integral intermediate storage = 22252 bytes 96 integral cache = 31976292 bytes 97 nuclear repulsion energy = 3.4600050896 98 99 3990 integrals 100 iter 1 energy = -15.7411700920 delta = 2.33566e-01 101 3993 integrals 102 iter 2 energy = -15.7536682910 delta = 2.37303e-02 103 3991 integrals 104 iter 3 energy = -15.7539545127 delta = 5.16242e-03 105 3994 integrals 106 iter 4 energy = -15.7539599203 delta = 9.89478e-04 107 3994 integrals 108 iter 5 energy = -15.7539599725 delta = 8.03368e-05 109 3994 integrals 110 iter 6 energy = -15.7539599732 delta = 7.96845e-06 111 3994 integrals 112 iter 7 energy = -15.7539599732 delta = 6.31994e-07 113 114 HOMO is 1 B1u = -0.450062 115 LUMO is 1 B2u = 0.105630 116 117 total scf energy = -15.7539599732 118 119 SCF::compute: gradient accuracy = 1.0000000e-06 120 121 Total Gradient: 122 1 Be 0.0000000000 0.0000000000 0.0000000000 123 2 H 0.0000000000 0.0000000000 -0.0109056013 124 3 H 0.0000000000 0.0000000000 0.0109056013 125Value of the MolecularEnergy: -15.7539599732 126 127 128 Gradient of the MolecularEnergy: 129 1 -0.0154228492 130 131 Function Parameters: 132 value_accuracy = 7.021346e-09 (1.000000e-08) (computed) 133 gradient_accuracy = 7.021346e-07 (1.000000e-06) (computed) 134 hessian_accuracy = 0.000000e+00 (1.000000e-04) 135 136 Molecular Coordinates: 137 IntMolecularCoor Parameters: 138 update_bmat = no 139 scale_bonds = 1.0000000000 140 scale_bends = 1.0000000000 141 scale_tors = 1.0000000000 142 scale_outs = 1.0000000000 143 symmetry_tolerance = 1.000000e-05 144 simple_tolerance = 1.000000e-03 145 coordinate_tolerance = 1.000000e-07 146 have_fixed_values = 0 147 max_update_steps = 100 148 max_update_disp = 0.500000 149 have_fixed_values = 0 150 151 Molecular formula: H2Be 152 molecule<Molecule>: ( 153 symmetry = d2h 154 unit = "angstrom" 155 { n atoms geometry }={ 156 1 Be [ 0.0000000000 0.0000000000 0.0000000000] 157 2 H [ 0.0000000000 0.0000000000 1.3000000000] 158 3 H [ 0.0000000000 0.0000000000 -1.3000000000] 159 } 160 ) 161 Atomic Masses: 162 9.01218 1.00783 1.00783 163 164 Bonds: 165 STRE s1 1.30000 1 2 Be-H 166 STRE s2 1.30000 1 3 Be-H 167 Bends: 168 LINIP b1 0.00000 2 1 3 H-Be-H 169 LINOP b2 0.00000 2 1 3 H-Be-H 170 171 SymmMolecularCoor Parameters: 172 change_coordinates = no 173 transform_hessian = yes 174 max_kappa2 = 10.000000 175 176 GaussianBasisSet: 177 nbasis = 13 178 nshell = 7 179 nprim = 16 180 name = "4-31G" 181 Natural Population Analysis: 182 n atom charge ne(S) ne(P) 183 1 Be 1.183856 2.687589 0.128555 184 2 H -0.591928 1.591928 185 3 H -0.591928 1.591928 186 187 SCF Parameters: 188 maxiter = 40 189 density_reset_frequency = 10 190 level_shift = 0.000000 191 192 CLSCF Parameters: 193 charge = 0.0000000000 194 ndocc = 3 195 docc = [ 2 0 0 0 0 1 0 0 ] 196 197 The following keywords in "basis1_beh2scf431gd2h.in" were ignored: 198 mpqc:mole:guess_wavefunction:multiplicity 199 mpqc:mole:multiplicity 200 201 CPU Wall 202mpqc: 0.17 0.17 203 NAO: 0.01 0.01 204 calc: 0.07 0.07 205 compute gradient: 0.02 0.02 206 nuc rep: 0.00 0.00 207 one electron gradient: 0.01 0.00 208 overlap gradient: 0.00 0.00 209 two electron gradient: 0.01 0.01 210 contribution: 0.01 0.01 211 start thread: 0.01 0.01 212 stop thread: 0.00 0.00 213 setup: 0.00 0.01 214 vector: 0.05 0.05 215 density: 0.00 0.00 216 evals: 0.00 0.00 217 extrap: 0.00 0.01 218 fock: 0.04 0.03 219 accum: 0.00 0.00 220 ao_gmat: 0.01 0.01 221 start thread: 0.01 0.01 222 stop thread: 0.00 0.00 223 init pmax: 0.00 0.00 224 local data: 0.00 0.00 225 setup: 0.00 0.01 226 sum: 0.00 0.00 227 symm: 0.01 0.01 228 input: 0.09 0.09 229 vector: 0.02 0.02 230 density: 0.00 0.00 231 evals: 0.00 0.00 232 extrap: 0.00 0.00 233 fock: 0.02 0.01 234 accum: 0.00 0.00 235 ao_gmat: 0.00 0.00 236 start thread: 0.00 0.00 237 stop thread: 0.00 0.00 238 init pmax: 0.00 0.00 239 local data: 0.00 0.00 240 setup: 0.01 0.01 241 sum: 0.00 0.00 242 symm: 0.01 0.01 243 244 End Time: Sun Jan 9 18:46:05 2005 245 246