1 2 MPQC: Massively Parallel Quantum Chemistry 3 Version 2.3.0-alpha 4 5 Machine: i686-pc-linux-gnu 6 User: cljanss@n110 7 Start Time: Sun Jan 9 18:48:27 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 9 coordinates. 19 Forming optimization coordinates: 20 SymmMolecularCoor::form_variable_coordinates() 21 expected 6 coordinates 22 found 4 variable coordinates 23 found 0 constant coordinates 24 Reading file /home/cljanss/src/SC/lib/basis/sto-3gS.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): 6 2 33 Maximum orthogonalization residual = 2.16204 34 Minimum orthogonalization residual = 0.270539 35 docc = [ 4 1 ] 36 nbasis = 8 37 38 CLSCF::init: total charge = 0 39 40 Using symmetric orthogonalization. 41 n(basis): 6 2 42 Maximum orthogonalization residual = 2.16204 43 Minimum orthogonalization residual = 0.270539 44 Using guess wavefunction as starting vector 45 46 SCF::compute: energy accuracy = 1.0000000e-06 47 48 integral intermediate storage = 20487 bytes 49 integral cache = 31978937 bytes 50 nuclear repulsion energy = 11.9274502439 51 52 802 integrals 53 iter 1 energy = -55.2019607415 delta = 5.97534e-01 54 802 integrals 55 iter 2 energy = -55.4392428450 delta = 1.84249e-01 56 802 integrals 57 iter 3 energy = -55.4516791940 delta = 4.62186e-02 58 802 integrals 59 iter 4 energy = -55.4526444791 delta = 1.64315e-02 60 802 integrals 61 iter 5 energy = -55.4526850309 delta = 3.57988e-03 62 802 integrals 63 iter 6 energy = -55.4526875619 delta = 9.97984e-04 64 802 integrals 65 iter 7 energy = -55.4526875628 delta = 1.81651e-05 66 67 HOMO is 4 A' = -0.343041 68 LUMO is 5 A' = 0.628812 69 70 total scf energy = -55.4526875628 71 72 docc = [ 4 1 ] 73 nbasis = 8 74 75 Molecular formula H3N 76 77 MPQC options: 78 matrixkit = <ReplSCMatrixKit> 79 filename = basis1_nh3scfsto3gscs 80 restart_file = basis1_nh3scfsto3gscs.ckpt 81 restart = no 82 checkpoint = no 83 savestate = no 84 do_energy = yes 85 do_gradient = yes 86 optimize = no 87 write_pdb = no 88 print_mole = yes 89 print_timings = yes 90 91 92 SCF::compute: energy accuracy = 1.0000000e-08 93 94 integral intermediate storage = 20487 bytes 95 integral cache = 31978937 bytes 96 nuclear repulsion energy = 11.9274502439 97 98 802 integrals 99 iter 1 energy = -55.4526875628 delta = 6.00005e-01 100 802 integrals 101 iter 2 energy = -55.4526875628 delta = 2.45794e-08 102 802 integrals 103 iter 3 energy = -55.4526875628 delta = 1.62202e-08 104 105 HOMO is 4 A' = -0.343041 106 LUMO is 5 A' = 0.628812 107 108 total scf energy = -55.4526875628 109 110 SCF::compute: gradient accuracy = 1.0000000e-06 111 112 Total Gradient: 113 1 N 0.0080159508 -0.0326375788 0.0000000000 114 2 H 0.0021291352 0.0098660014 -0.0075437008 115 3 H 0.0021291352 0.0098660014 0.0075437008 116 4 H -0.0122742213 0.0129055760 -0.0000000000 117Value of the MolecularEnergy: -55.4526875628 118 119 120 Gradient of the MolecularEnergy: 121 1 -0.0131122517 122 2 -0.0053565064 123 3 -0.0189194187 124 4 -0.0000623521 125 126 Function Parameters: 127 value_accuracy = 1.260480e-09 (1.000000e-08) (computed) 128 gradient_accuracy = 1.260480e-07 (1.000000e-06) (computed) 129 hessian_accuracy = 0.000000e+00 (1.000000e-04) 130 131 Molecular Coordinates: 132 IntMolecularCoor Parameters: 133 update_bmat = no 134 scale_bonds = 1.0000000000 135 scale_bends = 1.0000000000 136 scale_tors = 1.0000000000 137 scale_outs = 1.0000000000 138 symmetry_tolerance = 1.000000e-05 139 simple_tolerance = 1.000000e-03 140 coordinate_tolerance = 1.000000e-07 141 have_fixed_values = 0 142 max_update_steps = 100 143 max_update_disp = 0.500000 144 have_fixed_values = 0 145 146 Molecular formula: H3N 147 molecule<Molecule>: ( 148 symmetry = cs 149 unit = "angstrom" 150 { n atoms geometry }={ 151 1 N [ 0.0000000000 0.2523658570 0.0000000000] 152 2 H [ -0.4861505130 -0.0841219570 0.8247168660] 153 3 H [ -0.4861505130 -0.0841219570 -0.8247168660] 154 4 H [ 0.9523010250 -0.0841219570 0.0000000000] 155 } 156 ) 157 Atomic Masses: 158 14.00307 1.00783 1.00783 1.00783 159 160 Bonds: 161 STRE s1 1.01475 1 2 N-H 162 STRE s2 1.01475 1 3 N-H 163 STRE s3 1.01000 1 4 N-H 164 Bends: 165 BEND b1 108.72635 2 1 3 H-N-H 166 BEND b2 109.95245 2 1 4 H-N-H 167 BEND b3 109.95245 3 1 4 H-N-H 168 Out of Plane: 169 OUT o1 54.75160 2 1 3 4 H-N-H-H 170 OUT o2 -54.75160 3 1 2 4 H-N-H-H 171 OUT o3 54.14939 4 1 2 3 H-N-H-H 172 173 SymmMolecularCoor Parameters: 174 change_coordinates = no 175 transform_hessian = yes 176 max_kappa2 = 10.000000 177 178 GaussianBasisSet: 179 nbasis = 8 180 nshell = 5 181 nprim = 15 182 name = "STO-3G*" 183 Natural Population Analysis: 184 n atom charge ne(S) ne(P) 185 1 N -0.472563 3.428268 4.044295 186 2 H 0.157030 0.842970 187 3 H 0.157030 0.842970 188 4 H 0.158504 0.841496 189 190 SCF Parameters: 191 maxiter = 40 192 density_reset_frequency = 10 193 level_shift = 0.000000 194 195 CLSCF Parameters: 196 charge = 0.0000000000 197 ndocc = 5 198 docc = [ 4 1 ] 199 200 The following keywords in "basis1_nh3scfsto3gscs.in" were ignored: 201 mpqc:mole:guess_wavefunction:multiplicity 202 mpqc:mole:multiplicity 203 204 CPU Wall 205mpqc: 0.11 0.11 206 NAO: 0.00 0.00 207 calc: 0.02 0.03 208 compute gradient: 0.01 0.02 209 nuc rep: 0.00 0.00 210 one electron gradient: 0.00 0.00 211 overlap gradient: 0.00 0.00 212 two electron gradient: 0.01 0.01 213 contribution: 0.00 0.01 214 start thread: 0.00 0.01 215 stop thread: 0.00 0.00 216 setup: 0.01 0.01 217 vector: 0.01 0.01 218 density: 0.00 0.00 219 evals: 0.00 0.00 220 extrap: 0.00 0.00 221 fock: 0.01 0.01 222 accum: 0.00 0.00 223 ao_gmat: 0.01 0.00 224 start thread: 0.01 0.00 225 stop thread: 0.00 0.00 226 init pmax: 0.00 0.00 227 local data: 0.00 0.00 228 setup: 0.00 0.00 229 sum: 0.00 0.00 230 symm: 0.00 0.00 231 input: 0.08 0.08 232 vector: 0.02 0.02 233 density: 0.00 0.00 234 evals: 0.00 0.00 235 extrap: 0.01 0.00 236 fock: 0.00 0.01 237 accum: 0.00 0.00 238 ao_gmat: 0.00 0.00 239 start thread: 0.00 0.00 240 stop thread: 0.00 0.00 241 init pmax: 0.00 0.00 242 local data: 0.00 0.00 243 setup: 0.00 0.00 244 sum: 0.00 0.00 245 symm: 0.00 0.00 246 247 End Time: Sun Jan 9 18:48:27 2005 248 249