Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv. MPQC: Massively Parallel Quantum Chemistry Version 2.1.0-alpha-gcc3 Machine: i686-pc-linux-gnu User: cljanss@aros.ca.sandia.gov Start Time: Sat Apr 6 14:01:37 2002 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 2). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 2 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv. Molecule: setting point group to c2v IntCoorGen: generated 3 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 3 coordinates found 2 variable coordinates found 0 constant coordinates Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv. Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. USCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 4 0 1 2 Maximum orthogonalization residual = 1.94235 Minimum orthogonalization residual = 0.275215 alpha = [ 3 0 1 1 ] beta = [ 2 0 0 1 ] USCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 nuclear repulsion energy = 6.0605491858 iter 1 energy = -38.1820699187 delta = 5.64824e-01 iter 2 energy = -38.4003011385 delta = 1.24674e-01 iter 3 energy = -38.4180544451 delta = 4.28738e-02 iter 4 energy = -38.4207818964 delta = 1.77645e-02 iter 5 energy = -38.4210039537 delta = 4.15403e-03 iter 6 energy = -38.4210309242 delta = 1.17802e-03 iter 7 energy = -38.4210325834 delta = 2.78023e-04 iter 8 energy = -38.4210326590 delta = 6.34829e-05 iter 9 energy = -38.4210326633 delta = 1.34588e-05 iter 10 energy = -38.4210326648 delta = 5.94892e-06 iter 11 energy = -38.4210326652 delta = 3.49557e-06 exact = 2.000000 = 2.004930 total scf energy = -38.4210326652 Projecting the guess density. The number of electrons in the guess density = 5 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.63968 Minimum orthogonalization residual = 0.0296946 The number of electrons in the projected density = 4.99258 Projecting the guess density. The number of electrons in the guess density = 3 The number of electrons in the projected density = 2.99826 alpha = [ 3 0 1 1 ] beta = [ 2 0 0 1 ] Molecular formula CH2 MPQC options: matrixkit = filename = input_uhfch2opt restart_file = input_uhfch2opt.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = no optimize = yes write_pdb = no print_mole = yes print_timings = yes SCF::compute: energy accuracy = 1.0000000e-06 nuclear repulsion energy = 6.0605491858 iter 1 energy = -38.8387714381 delta = 1.79613e-01 iter 2 energy = -38.8954139167 delta = 2.21068e-02 iter 3 energy = -38.9018480424 delta = 6.51394e-03 iter 4 energy = -38.9035861149 delta = 3.97300e-03 iter 5 energy = -38.9039210072 delta = 2.09664e-03 iter 6 energy = -38.9039523984 delta = 6.11878e-04 iter 7 energy = -38.9039568932 delta = 1.73667e-04 iter 8 energy = -38.9039583618 delta = 6.25609e-05 iter 9 energy = -38.9039588835 delta = 3.09399e-05 iter 10 energy = -38.9039590343 delta = 2.30625e-05 iter 11 energy = -38.9039588074 delta = 1.16592e-05 iter 12 energy = -38.9039588082 delta = 1.98563e-06 exact = 2.000000 = 2.005235 total scf energy = -38.9039588082 SCF::compute: gradient accuracy = 1.0000000e-04 Total Gradient: 1 C 0.0000000000 0.0000000000 -0.0723437546 2 H -0.0000000000 -0.0098596415 0.0361718773 3 H -0.0000000000 0.0098596415 0.0361718773 Max Gradient : 0.0723437546 0.0001000000 no Max Displacement : 0.1631551167 0.0001000000 no Gradient*Displace: 0.0199812367 0.0001000000 no taking step of size 0.267137 UHF: changing atomic coordinates: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 -0.0137567358] 2 H [ -0.0000000000 0.9180872040 0.5527363005] 3 H [ -0.0000000000 -0.9180872040 0.5527363005] } ) Atomic Masses: 12.00000 1.00783 1.00783 SCF::compute: energy accuracy = 5.4104318e-07 nuclear repulsion energy = 6.1745107878 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.64406 Minimum orthogonalization residual = 0.0315744 iter 1 energy = -38.9118588251 delta = 1.76426e-01 iter 2 energy = -38.9170880649 delta = 6.33353e-03 iter 3 energy = -38.9176772290 delta = 2.45920e-03 iter 4 energy = -38.9178222790 delta = 1.20300e-03 iter 5 energy = -38.9178640234 delta = 6.58936e-04 iter 6 energy = -38.9178719888 delta = 3.15406e-04 iter 7 energy = -38.9178725731 delta = 1.02172e-04 iter 8 energy = -38.9178726042 delta = 2.96979e-05 iter 9 energy = -38.9178726066 delta = 7.77832e-06 iter 10 energy = -38.9178726069 delta = 2.02350e-06 exact = 2.000000 = 2.007297 total scf energy = -38.9178726069 SCF::compute: gradient accuracy = 5.4104318e-05 Total Gradient: 1 C 0.0000000000 -0.0000000000 -0.0281975700 2 H -0.0000000000 -0.0059669031 0.0140987850 3 H -0.0000000000 0.0059669031 0.0140987850 Max Gradient : 0.0281975700 0.0001000000 no Max Displacement : 0.1186744440 0.0001000000 no Gradient*Displace: 0.0060138230 0.0001000000 no taking step of size 0.193980 UHF: changing atomic coordinates: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 0.0490430801] 2 H [ -0.0000000000 0.9621783344 0.5213363926] 3 H [ -0.0000000000 -0.9621783344 0.5213363926] } ) Atomic Masses: 12.00000 1.00783 1.00783 SCF::compute: energy accuracy = 2.5150530e-07 nuclear repulsion energy = 6.1994809536 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.63046 Minimum orthogonalization residual = 0.0342926 iter 1 energy = -38.9178860785 delta = 1.75832e-01 iter 2 energy = -38.9208696990 delta = 3.92458e-03 iter 3 energy = -38.9212177640 delta = 1.74511e-03 iter 4 energy = -38.9213136287 delta = 9.88672e-04 iter 5 energy = -38.9213425432 delta = 6.25049e-04 iter 6 energy = -38.9213463996 delta = 2.73717e-04 iter 7 energy = -38.9213466611 delta = 1.00625e-04 iter 8 energy = -38.9213467090 delta = 2.82291e-05 iter 9 energy = -38.9213467192 delta = 7.50091e-06 iter 10 energy = -38.9213467203 delta = 1.49340e-06 iter 11 energy = -38.9213467192 delta = 6.16367e-07 iter 12 energy = -38.9213467193 delta = 3.80071e-07 exact = 2.000000 = 2.009858 total scf energy = -38.9213467193 SCF::compute: gradient accuracy = 2.5150530e-05 Total Gradient: 1 C 0.0000000000 0.0000000000 -0.0050555497 2 H -0.0000000000 -0.0013464442 0.0025277749 3 H -0.0000000000 0.0013464442 0.0025277749 Max Gradient : 0.0050555497 0.0001000000 no Max Displacement : 0.0273343395 0.0001000000 no Gradient*Displace: 0.0002569674 0.0001000000 no taking step of size 0.044419 UHF: changing atomic coordinates: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 0.0635077906] 2 H [ -0.0000000000 0.9719413575 0.5141040373] 3 H [ -0.0000000000 -0.9719413575 0.5141040373] } ) Atomic Masses: 12.00000 1.00783 1.00783 SCF::compute: energy accuracy = 5.1002684e-08 nuclear repulsion energy = 6.1996632888 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.62602 Minimum orthogonalization residual = 0.0349674 iter 1 energy = -38.9212964375 delta = 1.75234e-01 iter 2 energy = -38.9214637894 delta = 8.84746e-04 iter 3 energy = -38.9214849054 delta = 4.21130e-04 iter 4 energy = -38.9214911212 delta = 2.57017e-04 iter 5 energy = -38.9214929992 delta = 1.71782e-04 iter 6 energy = -38.9214931889 delta = 6.62283e-05 iter 7 energy = -38.9214903619 delta = 2.50671e-05 iter 8 energy = -38.9214903652 delta = 6.72550e-06 iter 9 energy = -38.9214903658 delta = 1.51030e-06 iter 10 energy = -38.9214903660 delta = 7.50220e-07 iter 11 energy = -38.9214932090 delta = 2.76207e-07 iter 12 energy = -38.9214932090 delta = 9.41739e-08 iter 13 energy = -38.9214932090 delta = 6.49132e-08 iter 14 energy = -38.9214932090 delta = 1.40145e-07 exact = 2.000000 = 2.010622 total scf energy = -38.9214932090 SCF::compute: gradient accuracy = 5.1002684e-06 Total Gradient: 1 C 0.0000000000 -0.0000000000 -0.0008445136 2 H -0.0000000000 -0.0001010795 0.0004222568 3 H -0.0000000000 0.0001010795 0.0004222568 Max Gradient : 0.0008445136 0.0001000000 no Max Displacement : 0.0049450047 0.0001000000 no Gradient*Displace: 0.0000068353 0.0001000000 yes taking step of size 0.007861 UHF: changing atomic coordinates: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 0.0661245746] 2 H [ -0.0000000000 0.9734363761 0.5127956453] 3 H [ -0.0000000000 -0.9734363761 0.5127956453] } ) Atomic Masses: 12.00000 1.00783 1.00783 SCF::compute: energy accuracy = 6.8779069e-09 nuclear repulsion energy = 6.2008302171 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.62567 Minimum orthogonalization residual = 0.0350676 iter 1 energy = -38.9214903824 delta = 1.75103e-01 iter 2 energy = -38.9214957589 delta = 1.65377e-04 iter 3 energy = -38.9214964655 delta = 7.93117e-05 iter 4 energy = -38.9214966794 delta = 4.87728e-05 iter 5 energy = -38.9214967447 delta = 3.19880e-05 iter 6 energy = -38.9214967528 delta = 1.34212e-05 iter 7 energy = -38.9214967535 delta = 5.10195e-06 iter 8 energy = -38.9214967536 delta = 1.40202e-06 iter 9 energy = -38.9214967536 delta = 3.47514e-07 iter 10 energy = -38.9214967536 delta = 7.76211e-08 iter 11 energy = -38.9214967536 delta = 5.30724e-08 iter 12 energy = -38.9214967536 delta = 3.49585e-08 iter 13 energy = -38.9214967536 delta = 1.20331e-08 exact = 2.000000 = 2.010761 total scf energy = -38.9214967536 SCF::compute: gradient accuracy = 6.8779069e-07 Total Gradient: 1 C 0.0000000000 0.0000000000 -0.0000068158 2 H -0.0000000000 -0.0000388572 0.0000034079 3 H -0.0000000000 0.0000388572 0.0000034079 Max Gradient : 0.0000388572 0.0001000000 yes Max Displacement : 0.0002372060 0.0001000000 no Gradient*Displace: 0.0000000204 0.0001000000 yes taking step of size 0.000380 UHF: changing atomic coordinates: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 0.0662256311] 2 H [ -0.0000000000 0.9735619001 0.5127451171] 3 H [ -0.0000000000 -0.9735619001 0.5127451171] } ) Atomic Masses: 12.00000 1.00783 1.00783 SCF::compute: energy accuracy = 5.7704641e-10 nuclear repulsion energy = 6.2005134937 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.62552 Minimum orthogonalization residual = 0.0350774 iter 1 energy = -38.9214967472 delta = 1.75074e-01 iter 2 energy = -38.9214967607 delta = 8.17012e-06 iter 3 energy = -38.9214967621 delta = 2.90098e-06 iter 4 energy = -38.9214967624 delta = 1.56280e-06 iter 5 energy = -38.9214967626 delta = 1.12024e-06 iter 6 energy = -38.9214967626 delta = 6.52077e-07 iter 7 energy = -38.9214967626 delta = 2.76352e-07 iter 8 energy = -38.9214967626 delta = 1.01762e-07 iter 9 energy = -38.9214967626 delta = 2.48457e-08 iter 10 energy = -38.9214967626 delta = 7.23859e-09 iter 11 energy = -38.9214967626 delta = 6.90695e-09 iter 12 energy = -38.9214967626 delta = 6.68513e-09 iter 13 energy = -38.9214967626 delta = 5.23641e-09 iter 14 energy = -38.9214967626 delta = 3.01457e-09 iter 15 energy = -38.9214967626 delta = 1.40280e-09 exact = 2.000000 = 2.010769 total scf energy = -38.9214967626 SCF::compute: gradient accuracy = 5.7704641e-08 Total Gradient: 1 C 0.0000000000 0.0000000000 -0.0000075184 2 H -0.0000000000 0.0000095430 0.0000037592 3 H -0.0000000000 -0.0000095430 0.0000037592 Max Gradient : 0.0000095430 0.0001000000 yes Max Displacement : 0.0000244396 0.0001000000 yes Gradient*Displace: 0.0000000005 0.0001000000 yes All convergence criteria have been met. The optimization has converged. Value of the MolecularEnergy: -38.9214967626 Function Parameters: value_accuracy = 1.626125e-10 (5.770464e-10) (computed) gradient_accuracy = 1.626125e-08 (5.770464e-08) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecular Coordinates: IntMolecularCoor Parameters: update_bmat = no scale_bonds = 1 scale_bends = 1 scale_tors = 1 scale_outs = 1 symmetry_tolerance = 1.000000e-05 simple_tolerance = 1.000000e-03 coordinate_tolerance = 1.000000e-07 have_fixed_values = 0 max_update_steps = 100 max_update_disp = 0.500000 have_fixed_values = 0 Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 0.0662256311] 2 H [ -0.0000000000 0.9735619001 0.5127451171] 3 H [ -0.0000000000 -0.9735619001 0.5127451171] } ) Atomic Masses: 12.00000 1.00783 1.00783 Bonds: STRE s1 1.07107 1 2 C-H STRE s2 1.07107 1 3 C-H Bends: BEND b1 130.72334 2 1 3 H-C-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 19 nshell = 8 nprim = 19 name = "6-31G*" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) 1 C -0.225970 3.254579 2.965977 0.005413 2 H 0.112985 0.887015 3 H 0.112985 0.887015 SCF Parameters: maxiter = 100 density_reset_frequency = 10 level_shift = 0.250000 UnrestrictedSCF Parameters: charge = 0 nalpha = 5 nbeta = 3 alpha = [ 3 0 1 1 ] beta = [ 2 0 0 1 ] CPU Wall mpqc: 2.52 2.55 NAO: 0.02 0.02 calc: 2.24 2.27 compute gradient: 0.66 0.69 nuc rep: 0.00 0.00 one electron gradient: 0.11 0.09 overlap gradient: 0.04 0.03 two electron gradient: 0.51 0.56 vector: 1.56 1.55 density: 0.06 0.05 evals: 0.12 0.11 extrap: 0.16 0.16 fock: 1.07 1.05 start thread: 0.21 0.19 stop thread: 0.00 0.01 input: 0.26 0.25 vector: 0.11 0.10 density: 0.01 0.01 evals: 0.00 0.01 extrap: 0.02 0.02 fock: 0.07 0.06 start thread: 0.01 0.00 stop thread: 0.00 0.00 End Time: Sat Apr 6 14:01:40 2002