1 2 MPQC: Massively Parallel Quantum Chemistry 3 Version 2.1.0-alpha-gcc3 4 5 Machine: i686-pc-linux-gnu 6 User: cljanss@aros.ca.sandia.gov 7 Start Time: Sat Apr 6 14:23:04 2002 8 9 Using ProcMessageGrp for message passing (number of nodes = 1). 10 Using PthreadThreadGrp for threading (number of threads = 2). 11 Using ProcMemoryGrp for distributed shared memory. 12 Total number of processors = 2 13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv. 14 15 IntCoorGen: generated 116 coordinates. 16 Forming optimization coordinates: 17 SymmMolecularCoor::form_variable_coordinates() 18 expected 42 coordinates 19 found 2 variable coordinates 20 found 0 constant coordinates 21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. 22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. 23 24 CLSCF::init: total charge = 0 25 26 Starting from core Hamiltonian guess 27 28 Using symmetric orthogonalization. 29 n(SO): 24 24 30 Maximum orthogonalization residual = 3.1974 31 Minimum orthogonalization residual = 0.16589 32 docc = [ 14 14 ] 33 nbasis = 48 34 35 CLSCF::init: total charge = 0 36 37 Using symmetric orthogonalization. 38 n(SO): 24 24 39 Maximum orthogonalization residual = 3.1974 40 Minimum orthogonalization residual = 0.16589 41 Using guess wavefunction as starting vector 42 43 SCF::compute: energy accuracy = 1.0000000e-06 44 45 integral intermediate storage = 597256 bytes 46 integral cache = 31383928 bytes 47 nuclear repulsion energy = 370.7642087535 48 49 312734 integrals 50 iter 1 energy = -302.6043980693 delta = 2.31080e-01 51 348062 integrals 52 iter 2 energy = -303.7280142656 delta = 5.44515e-02 53 321630 integrals 54 iter 3 energy = -303.7785912303 delta = 1.61685e-02 55 360256 integrals 56 iter 4 energy = -303.7806019259 delta = 4.36798e-03 57 365924 integrals 58 iter 5 energy = -303.7806137943 delta = 3.48515e-04 59 315406 integrals 60 iter 6 energy = -303.7806159212 delta = 4.04284e-05 61 369734 integrals 62 iter 7 energy = -303.7806141568 delta = 4.46243e-06 63 64 HOMO is 14 Ag = -0.341422 65 LUMO is 15 Au = 0.482080 66 67 total scf energy = -303.7806141568 68 69 docc = [ 14 14 ] 70 nbasis = 48 71 72 Molecular formula C8H8 73 74 MPQC options: 75 matrixkit = <ReplSCMatrixKit> 76 filename = symm1_cubscfsto3gci 77 restart_file = symm1_cubscfsto3gci.ckpt 78 restart = no 79 checkpoint = no 80 savestate = no 81 do_energy = yes 82 do_gradient = yes 83 optimize = no 84 write_pdb = no 85 print_mole = yes 86 print_timings = yes 87 88 SCF::compute: energy accuracy = 1.0000000e-08 89 90 integral intermediate storage = 597256 bytes 91 integral cache = 31383928 bytes 92 nuclear repulsion energy = 370.7642087535 93 94 313822 integrals 95 iter 1 energy = -303.7848973616 delta = 2.39887e-01 96 362636 integrals 97 iter 2 energy = -303.7804452139 delta = 1.13828e-03 98 341806 integrals 99 iter 3 energy = -303.7805650953 delta = 5.05433e-04 100 329712 integrals 101 iter 4 energy = -303.7805956441 delta = 2.19215e-04 102 366310 integrals 103 iter 5 energy = -303.7806026215 delta = 1.10206e-04 104 335026 integrals 105 iter 6 energy = -303.7806061964 delta = 5.05004e-05 106 352088 integrals 107 iter 7 energy = -303.7806144389 delta = 2.56149e-04 108 370938 integrals 109 iter 8 energy = -303.7806141568 delta = 6.20962e-07 110 338846 integrals 111 iter 9 energy = -303.7806141557 delta = 3.08867e-07 112 371490 integrals 113 iter 10 energy = -303.7806141568 delta = 4.35774e-08 114 115 HOMO is 14 Ag = -0.341422 116 LUMO is 15 Au = 0.482080 117 118 total scf energy = -303.7806141568 119 120 SCF::compute: gradient accuracy = 1.0000000e-06 121 122 Total Gradient: 123 1 H 0.0008496419 0.0008496419 0.0008496419 124 2 H -0.0008496419 -0.0008496419 0.0008496419 125 3 H 0.0008496419 -0.0008496419 -0.0008496419 126 4 H -0.0008496419 0.0008496419 -0.0008496419 127 5 H -0.0008496419 -0.0008496419 -0.0008496419 128 6 H 0.0008496419 0.0008496419 -0.0008496419 129 7 H -0.0008496419 0.0008496419 0.0008496419 130 8 H 0.0008496419 -0.0008496419 0.0008496419 131 9 C -0.0079108575 -0.0079108575 -0.0079108575 132 10 C 0.0079108575 0.0079108575 -0.0079108575 133 11 C -0.0079108575 0.0079108575 0.0079108575 134 12 C 0.0079108575 -0.0079108575 0.0079108575 135 13 C 0.0079108575 0.0079108575 0.0079108575 136 14 C -0.0079108575 -0.0079108575 0.0079108575 137 15 C 0.0079108575 -0.0079108575 -0.0079108575 138 16 C -0.0079108575 0.0079108575 -0.0079108575 139 140 Value of the MolecularEnergy: -303.7806141568 141 142 143 Gradient of the MolecularEnergy: 144 1 0.0202396211 145 2 -0.0143531294 146 147 Function Parameters: 148 value_accuracy = 1.571331e-09 (1.000000e-08) (computed) 149 gradient_accuracy = 1.571331e-07 (1.000000e-06) (computed) 150 hessian_accuracy = 0.000000e+00 (1.000000e-04) 151 152 Molecular Coordinates: 153 IntMolecularCoor Parameters: 154 update_bmat = no 155 scale_bonds = 1.0000000000 156 scale_bends = 1.0000000000 157 scale_tors = 1.0000000000 158 scale_outs = 1.0000000000 159 symmetry_tolerance = 1.000000e-05 160 simple_tolerance = 1.000000e-03 161 coordinate_tolerance = 1.000000e-07 162 have_fixed_values = 0 163 max_update_steps = 100 164 max_update_disp = 0.500000 165 have_fixed_values = 0 166 167 Molecular formula: C8H8 168 molecule<Molecule>: ( 169 symmetry = ci 170 unit = "angstrom" 171 { n atoms geometry }={ 172 1 H [ 1.4040000000 1.4040000000 1.4040000000] 173 2 H [ -1.4040000000 -1.4040000000 1.4040000000] 174 3 H [ 1.4040000000 -1.4040000000 -1.4040000000] 175 4 H [ -1.4040000000 1.4040000000 -1.4040000000] 176 5 H [ -1.4040000000 -1.4040000000 -1.4040000000] 177 6 H [ 1.4040000000 1.4040000000 -1.4040000000] 178 7 H [ -1.4040000000 1.4040000000 1.4040000000] 179 8 H [ 1.4040000000 -1.4040000000 1.4040000000] 180 9 C [ 0.7760000000 0.7760000000 0.7760000000] 181 10 C [ -0.7760000000 -0.7760000000 0.7760000000] 182 11 C [ 0.7760000000 -0.7760000000 -0.7760000000] 183 12 C [ -0.7760000000 0.7760000000 -0.7760000000] 184 13 C [ -0.7760000000 -0.7760000000 -0.7760000000] 185 14 C [ 0.7760000000 0.7760000000 -0.7760000000] 186 15 C [ -0.7760000000 0.7760000000 0.7760000000] 187 16 C [ 0.7760000000 -0.7760000000 0.7760000000] 188 } 189 ) 190 Atomic Masses: 191 1.00783 1.00783 1.00783 1.00783 1.00783 192 1.00783 1.00783 1.00783 12.00000 12.00000 193 12.00000 12.00000 12.00000 12.00000 12.00000 194 12.00000 195 196 Bonds: 197 STRE s1 1.08773 1 9 H-C 198 STRE s2 1.08773 2 10 H-C 199 STRE s3 1.08773 3 11 H-C 200 STRE s4 1.08773 4 12 H-C 201 STRE s5 1.08773 5 13 H-C 202 STRE s6 1.55200 10 13 C-C 203 STRE s7 1.55200 11 13 C-C 204 STRE s8 1.55200 12 13 C-C 205 STRE s9 1.08773 6 14 H-C 206 STRE s10 1.55200 9 14 C-C 207 STRE s11 1.55200 11 14 C-C 208 STRE s12 1.55200 12 14 C-C 209 STRE s13 1.08773 7 15 H-C 210 STRE s14 1.55200 9 15 C-C 211 STRE s15 1.55200 10 15 C-C 212 STRE s16 1.55200 12 15 C-C 213 STRE s17 1.08773 8 16 H-C 214 STRE s18 1.55200 9 16 C-C 215 STRE s19 1.55200 10 16 C-C 216 STRE s20 1.55200 11 16 C-C 217 Bends: 218 BEND b1 125.26439 6 14 9 H-C-C 219 BEND b2 125.26439 7 15 9 H-C-C 220 BEND b3 125.26439 8 16 9 H-C-C 221 BEND b4 125.26439 5 13 10 H-C-C 222 BEND b5 125.26439 7 15 10 H-C-C 223 BEND b6 90.00000 9 15 10 C-C-C 224 BEND b7 125.26439 8 16 10 H-C-C 225 BEND b8 90.00000 9 16 10 C-C-C 226 BEND b9 125.26439 5 13 11 H-C-C 227 BEND b10 90.00000 10 13 11 C-C-C 228 BEND b11 125.26439 6 14 11 H-C-C 229 BEND b12 90.00000 9 14 11 C-C-C 230 BEND b13 125.26439 8 16 11 H-C-C 231 BEND b14 90.00000 9 16 11 C-C-C 232 BEND b15 90.00000 10 16 11 C-C-C 233 BEND b16 125.26439 5 13 12 H-C-C 234 BEND b17 90.00000 10 13 12 C-C-C 235 BEND b18 90.00000 11 13 12 C-C-C 236 BEND b19 125.26439 6 14 12 H-C-C 237 BEND b20 90.00000 9 14 12 C-C-C 238 BEND b21 90.00000 11 14 12 C-C-C 239 BEND b22 125.26439 7 15 12 H-C-C 240 BEND b23 90.00000 9 15 12 C-C-C 241 BEND b24 90.00000 10 15 12 C-C-C 242 BEND b25 125.26439 2 10 13 H-C-C 243 BEND b26 125.26439 3 11 13 H-C-C 244 BEND b27 125.26439 4 12 13 H-C-C 245 BEND b28 125.26439 1 9 14 H-C-C 246 BEND b29 125.26439 3 11 14 H-C-C 247 BEND b30 90.00000 13 11 14 C-C-C 248 BEND b31 125.26439 4 12 14 H-C-C 249 BEND b32 90.00000 13 12 14 C-C-C 250 BEND b33 125.26439 1 9 15 H-C-C 251 BEND b34 90.00000 14 9 15 C-C-C 252 BEND b35 125.26439 2 10 15 H-C-C 253 BEND b36 90.00000 13 10 15 C-C-C 254 BEND b37 125.26439 4 12 15 H-C-C 255 BEND b38 90.00000 13 12 15 C-C-C 256 BEND b39 90.00000 14 12 15 C-C-C 257 BEND b40 125.26439 1 9 16 H-C-C 258 BEND b41 90.00000 14 9 16 C-C-C 259 BEND b42 90.00000 15 9 16 C-C-C 260 BEND b43 125.26439 2 10 16 H-C-C 261 BEND b44 90.00000 13 10 16 C-C-C 262 BEND b45 90.00000 15 10 16 C-C-C 263 BEND b46 125.26439 3 11 16 H-C-C 264 BEND b47 90.00000 13 11 16 C-C-C 265 BEND b48 90.00000 14 11 16 C-C-C 266 Torsions: 267 TORS t1 90.00000 15 10 13 11 C-C-C-C 268 TORS t2 -0.00000 16 10 13 11 C-C-C-C 269 TORS t3 -0.00000 15 10 13 12 C-C-C-C 270 TORS t4 -90.00000 16 10 13 12 C-C-C-C 271 TORS t5 -90.00000 14 11 13 10 C-C-C-C 272 TORS t6 -0.00000 16 11 13 10 C-C-C-C 273 TORS t7 -0.00000 14 11 13 12 C-C-C-C 274 TORS t8 90.00000 16 11 13 12 C-C-C-C 275 TORS t9 90.00000 14 12 13 10 C-C-C-C 276 TORS t10 -0.00000 15 12 13 10 C-C-C-C 277 TORS t11 -0.00000 14 12 13 11 C-C-C-C 278 TORS t12 -90.00000 15 12 13 11 C-C-C-C 279 TORS t13 -90.00000 15 9 14 11 C-C-C-C 280 TORS t14 -0.00000 16 9 14 11 C-C-C-C 281 TORS t15 -0.00000 15 9 14 12 C-C-C-C 282 TORS t16 90.00000 16 9 14 12 C-C-C-C 283 TORS t17 90.00000 13 11 14 9 C-C-C-C 284 TORS t18 -0.00000 16 11 14 9 C-C-C-C 285 TORS t19 -0.00000 13 11 14 12 C-C-C-C 286 TORS t20 -90.00000 16 11 14 12 C-C-C-C 287 TORS t21 -90.00000 13 12 14 9 C-C-C-C 288 TORS t22 -0.00000 15 12 14 9 C-C-C-C 289 TORS t23 -0.00000 13 12 14 11 C-C-C-C 290 TORS t24 90.00000 15 12 14 11 C-C-C-C 291 TORS t25 90.00000 14 9 15 10 C-C-C-C 292 TORS t26 -0.00000 16 9 15 10 C-C-C-C 293 TORS t27 -0.00000 14 9 15 12 C-C-C-C 294 TORS t28 -90.00000 16 9 15 12 C-C-C-C 295 TORS t29 -90.00000 13 10 15 9 C-C-C-C 296 TORS t30 -0.00000 16 10 15 9 C-C-C-C 297 TORS t31 -0.00000 13 10 15 12 C-C-C-C 298 TORS t32 90.00000 16 10 15 12 C-C-C-C 299 TORS t33 90.00000 13 12 15 9 C-C-C-C 300 TORS t34 -0.00000 14 12 15 9 C-C-C-C 301 TORS t35 -0.00000 13 12 15 10 C-C-C-C 302 TORS t36 -90.00000 14 12 15 10 C-C-C-C 303 TORS t37 -90.00000 14 9 16 10 C-C-C-C 304 TORS t38 -0.00000 15 9 16 10 C-C-C-C 305 TORS t39 -0.00000 14 9 16 11 C-C-C-C 306 TORS t40 90.00000 15 9 16 11 C-C-C-C 307 TORS t41 90.00000 13 10 16 9 C-C-C-C 308 TORS t42 -0.00000 15 10 16 9 C-C-C-C 309 TORS t43 -0.00000 13 10 16 11 C-C-C-C 310 TORS t44 -90.00000 15 10 16 11 C-C-C-C 311 TORS t45 -90.00000 13 11 16 9 C-C-C-C 312 TORS t46 -0.00000 14 11 16 9 C-C-C-C 313 TORS t47 -0.00000 13 11 16 10 C-C-C-C 314 TORS t48 90.00000 14 11 16 10 C-C-C-C 315 316 SymmMolecularCoor Parameters: 317 change_coordinates = no 318 transform_hessian = yes 319 max_kappa2 = 10.000000 320 321 GaussianBasisSet: 322 nbasis = 48 323 nshell = 24 324 nprim = 72 325 name = "STO-3G" 326 Natural Population Analysis: 327 n atom charge ne(S) ne(P) 328 1 H 0.024844 0.975156 329 2 H 0.024844 0.975156 330 3 H 0.024844 0.975156 331 4 H 0.024844 0.975156 332 5 H 0.024844 0.975156 333 6 H 0.024844 0.975156 334 7 H 0.024844 0.975156 335 8 H 0.024844 0.975156 336 9 C -0.024844 3.121042 2.903802 337 10 C -0.024844 3.121042 2.903802 338 11 C -0.024844 3.121042 2.903802 339 12 C -0.024844 3.121042 2.903802 340 13 C -0.024844 3.121042 2.903802 341 14 C -0.024844 3.121042 2.903802 342 15 C -0.024844 3.121042 2.903802 343 16 C -0.024844 3.121042 2.903802 344 345 SCF Parameters: 346 maxiter = 40 347 density_reset_frequency = 10 348 level_shift = 0.000000 349 350 CLSCF Parameters: 351 charge = 0.0000000000 352 ndocc = 28 353 docc = [ 14 14 ] 354 355 The following keywords in "symm1_cubscfsto3gci.in" were ignored: 356 mpqc:mole:guess_wavefunction:multiplicity 357 mpqc:mole:multiplicity 358 359 CPU Wall 360mpqc: 12.76 12.83 361 NAO: 0.07 0.07 362 calc: 10.12 10.16 363 compute gradient: 7.68 7.68 364 nuc rep: 0.00 0.00 365 one electron gradient: 0.69 0.69 366 overlap gradient: 0.08 0.08 367 two electron gradient: 6.91 6.92 368 contribution: 6.14 6.14 369 start thread: 6.14 6.14 370 stop thread: 0.00 0.00 371 setup: 0.77 0.78 372 vector: 2.43 2.47 373 density: 0.00 0.01 374 evals: 0.02 0.02 375 extrap: 0.02 0.02 376 fock: 2.19 2.23 377 accum: 0.00 0.00 378 ao_gmat: 2.08 2.13 379 start thread: 2.08 2.08 380 stop thread: 0.00 0.05 381 init pmax: 0.01 0.00 382 local data: 0.00 0.01 383 setup: 0.04 0.03 384 sum: 0.00 0.00 385 symm: 0.06 0.05 386 input: 2.55 2.58 387 vector: 2.12 2.15 388 density: 0.01 0.00 389 evals: 0.01 0.01 390 extrap: 0.01 0.01 391 fock: 1.96 1.98 392 accum: 0.00 0.00 393 ao_gmat: 1.88 1.91 394 start thread: 1.88 1.88 395 stop thread: 0.00 0.03 396 init pmax: 0.00 0.00 397 local data: 0.00 0.00 398 setup: 0.04 0.02 399 sum: 0.00 0.00 400 symm: 0.04 0.04 401 402 End Time: Sat Apr 6 14:23:17 2002 403 404