1 2 MPQC: Massively Parallel Quantum Chemistry 3 Version 2.3.0-alpha 4 5 Machine: i686-pc-linux-gnu 6 User: cljanss@n65 7 Start Time: Sun Jan 9 18:49:26 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 Restored <CLKS> from ckpt_0clksb3lyp.wfn 19 20 Molecular formula H2O 21 22 MPQC options: 23 matrixkit = <ReplSCMatrixKit> 24 filename = ckpt_1clksb3lyp 25 restart_file = ckpt_0clksb3lyp.wfn 26 restart = yes 27 checkpoint = yes 28 savestate = yes 29 do_energy = yes 30 do_gradient = yes 31 optimize = no 32 write_pdb = no 33 print_mole = yes 34 print_timings = yes 35 36 Value of the MolecularEnergy: -75.3100149015 37 38 39 SCF::compute: energy accuracy = 1.0000000e-08 40 41 integral intermediate storage = 15938 bytes 42 integral cache = 15983614 bytes 43 nuclear repulsion energy = 9.1571164826 44 45 565 integrals 46 Total integration points = 4049 47 Integrated electron density error = 0.000132622824 48 iter 1 energy = -75.3100141339 delta = 7.76320e-01 49 565 integrals 50 Total integration points = 46071 51 Integrated electron density error = 0.000001554225 52 iter 2 energy = -75.3100148965 delta = 3.58550e-05 53 565 integrals 54 Total integration points = 46071 55 Integrated electron density error = 0.000001554227 56 iter 3 energy = -75.3100149006 delta = 2.15660e-05 57 565 integrals 58 Total integration points = 46071 59 Integrated electron density error = 0.000001554228 60 iter 4 energy = -75.3100149010 delta = 3.69034e-06 61 565 integrals 62 Total integration points = 46071 63 Integrated electron density error = 0.000001554222 64 iter 5 energy = -75.3100149012 delta = 3.34531e-06 65 565 integrals 66 Total integration points = 46071 67 Integrated electron density error = 0.000001554222 68 iter 6 energy = -75.3100149013 delta = 1.90091e-06 69 565 integrals 70 Total integration points = 46071 71 Integrated electron density error = 0.000001554223 72 iter 7 energy = -75.3100149015 delta = 6.58138e-06 73 74 HOMO is 1 B2 = -0.140444 75 LUMO is 4 A1 = 0.345493 76 77 total scf energy = -75.3100149015 78 79 SCF::compute: gradient accuracy = 1.0000000e-06 80 81 Total integration points = 46071 82 Integrated electron density error = 0.000001554378 83 Total Gradient: 84 1 O -0.0000000000 -0.0000000000 -0.1148740168 85 2 H -0.0376621775 0.0000000000 0.0574370084 86 3 H 0.0376621775 0.0000000000 0.0574370084 87 88 Gradient of the MolecularEnergy: 89 1 -0.0000000000 90 2 -0.0000000000 91 3 -0.1148740168 92 4 -0.0376621775 93 5 0.0000000000 94 6 0.0574370084 95 7 0.0376621775 96 8 0.0000000000 97 9 0.0574370084 98 99 Closed Shell Kohn-Sham (CLKS) Parameters: 100 Function Parameters: 101 value_accuracy = 4.768316e-12 (1.000000e-08) (computed) 102 gradient_accuracy = 4.768316e-10 (1.000000e-06) (computed) 103 hessian_accuracy = 0.000000e+00 (1.000000e-04) 104 105 Molecule: 106 Molecular formula: H2O 107 molecule<Molecule>: ( 108 symmetry = c2v 109 unit = "angstrom" 110 { n atoms geometry }={ 111 1 O [ 0.0000000000 0.0000000000 0.3693729400] 112 2 H [ 0.7839759000 0.0000000000 -0.1846864700] 113 3 H [ -0.7839759000 -0.0000000000 -0.1846864700] 114 } 115 ) 116 Atomic Masses: 117 15.99491 1.00783 1.00783 118 119 GaussianBasisSet: 120 nbasis = 7 121 nshell = 4 122 nprim = 12 123 name = "STO-3G" 124 SCF Parameters: 125 maxiter = 40 126 density_reset_frequency = 10 127 level_shift = 0.000000 128 129 CLSCF Parameters: 130 charge = 0.0000000000 131 ndocc = 5 132 docc = [ 3 0 1 1 ] 133 134 Functional: 135 Standard Density Functional: B3LYP 136 Sum of Functionals: 137 +0.8000000000000000 138 Object of type SlaterXFunctional 139 +0.7200000000000000 140 Object of type Becke88XFunctional 141 +0.1900000000000000 142 Object of type VWN1LCFunctional 143 +0.8100000000000001 144 Object of type LYPCFunctional 145 Integrator: 146 RadialAngularIntegrator: 147 Pruned fine grid employed 148 CPU Wall 149mpqc: 3.34 3.54 150 calc: 3.32 3.49 151 compute gradient: 0.99 0.99 152 nuc rep: 0.00 0.00 153 one electron gradient: 0.01 0.00 154 overlap gradient: 0.00 0.00 155 two electron gradient: 0.98 0.99 156 grad: 0.98 0.99 157 integrate: 0.91 0.91 158 two-body: 0.00 0.01 159 contribution: 0.00 0.00 160 start thread: 0.00 0.00 161 stop thread: 0.00 0.00 162 setup: 0.00 0.00 163 vector: 2.33 2.50 164 density: 0.00 0.00 165 evals: 0.00 0.00 166 extrap: 0.00 0.01 167 fock: 2.23 2.23 168 accum: 0.00 0.00 169 init pmax: 0.00 0.00 170 integrate: 2.21 2.21 171 local data: 0.00 0.00 172 setup: 0.00 0.00 173 start thread: 0.00 0.00 174 stop thread: 0.00 0.00 175 sum: 0.00 0.00 176 symm: 0.00 0.00 177 input: 0.02 0.04 178 179 End Time: Sun Jan 9 18:49:30 2005 180 181