1
2                    MPQC: Massively Parallel Quantum Chemistry
3                                Version 2.3.0-alpha
4
5  Machine:    i686-pc-linux-gnu
6  User:       cljanss@n106
7  Start Time: Sun Jan  9 18:47:29 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 1 coordinates.
19  Forming optimization coordinates:
20    SymmMolecularCoor::form_variable_coordinates()
21      expected 0 coordinates
22      found 1 variable coordinates
23      found 0 constant coordinates
24  Reading file /home/cljanss/src/SC/lib/basis/6-31g.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):             6     0     2     2
33      Maximum orthogonalization residual = 1.6345
34      Minimum orthogonalization residual = 0.420528
35      docc = [ 5 0 1 1 ]
36      nbasis = 10
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 = 31983182 bytes
46      nuclear repulsion energy =    4.1692752952
47
48                      2662 integrals
49      iter     1 energy = -239.2358205773 delta = 7.21225e-01
50                      2657 integrals
51      iter     2 energy = -239.4917286154 delta = 1.77776e-01
52                      2662 integrals
53      iter     3 energy = -239.4957148813 delta = 2.36302e-02
54                      2662 integrals
55      iter     4 energy = -239.4957563010 delta = 2.34027e-03
56                      2653 integrals
57      iter     5 energy = -239.4957570653 delta = 2.54080e-04
58                      2662 integrals
59      iter     6 energy = -239.4957568385 delta = 2.26459e-05
60
61      HOMO is     5  A1 =  -0.133109
62      LUMO is     2  B1 =   0.366404
63
64      total scf energy = -239.4957568385
65
66      Projecting the guess density.
67
68        The number of electrons in the guess density = 14
69        Using symmetric orthogonalization.
70        n(basis):             9     0     3     3
71        Maximum orthogonalization residual = 2.91763
72        Minimum orthogonalization residual = 0.106487
73        The number of electrons in the projected density = 13.9464
74
75  docc = [ 5 0 1 1 ]
76  nbasis = 15
77
78  Molecular formula HAl
79
80  MPQC options:
81    matrixkit     = <ReplSCMatrixKit>
82    filename      = basis2_alhscf631gc2v
83    restart_file  = basis2_alhscf631gc2v.ckpt
84    restart       = no
85    checkpoint    = no
86    savestate     = no
87    do_energy     = yes
88    do_gradient   = yes
89    optimize      = no
90    write_pdb     = no
91    print_mole    = yes
92    print_timings = yes
93
94
95  SCF::compute: energy accuracy = 1.0000000e-08
96
97  integral intermediate storage = 30301 bytes
98  integral cache = 31967779 bytes
99  nuclear repulsion energy =    4.1692752952
100
101                 10355 integrals
102  iter     1 energy = -242.2650714045 delta = 4.91522e-01
103                 10342 integrals
104  iter     2 energy = -242.4182754338 delta = 1.39605e-01
105                 10364 integrals
106  iter     3 energy = -242.4260665514 delta = 3.65573e-02
107                 10305 integrals
108  iter     4 energy = -242.4263621447 delta = 6.77121e-03
109                 10365 integrals
110  iter     5 energy = -242.4263794918 delta = 1.71641e-03
111                 10341 integrals
112  iter     6 energy = -242.4263799871 delta = 2.63947e-04
113                 10365 integrals
114  iter     7 energy = -242.4263799292 delta = 5.28681e-05
115                 10365 integrals
116  iter     8 energy = -242.4263799293 delta = 5.17513e-06
117                 10252 integrals
118  iter     9 energy = -242.4263799290 delta = 5.50093e-07
119                 10365 integrals
120  iter    10 energy = -242.4263799293 delta = 5.15196e-08
121
122  HOMO is     5  A1 =  -0.283285
123  LUMO is     2  B1 =   0.028009
124
125  total scf energy = -242.4263799293
126
127  SCF::compute: gradient accuracy = 1.0000000e-06
128
129  Total Gradient:
130       1  Al   0.0000000000   0.0000000000   0.0076972608
131       2   H   0.0000000000   0.0000000000  -0.0076972608
132Value of the MolecularEnergy: -242.4263799293
133
134
135  Gradient of the MolecularEnergy:
136      1   -0.0076972608
137
138  Function Parameters:
139    value_accuracy    = 2.922972e-09 (1.000000e-08) (computed)
140    gradient_accuracy = 2.922972e-07 (1.000000e-06) (computed)
141    hessian_accuracy  = 0.000000e+00 (1.000000e-04)
142
143  Molecular Coordinates:
144    IntMolecularCoor Parameters:
145      update_bmat = no
146      scale_bonds = 1.0000000000
147      scale_bends = 1.0000000000
148      scale_tors = 1.0000000000
149      scale_outs = 1.0000000000
150      symmetry_tolerance = 1.000000e-05
151      simple_tolerance = 1.000000e-03
152      coordinate_tolerance = 1.000000e-07
153      have_fixed_values = 0
154      max_update_steps = 100
155      max_update_disp = 0.500000
156      have_fixed_values = 0
157
158    Molecular formula: HAl
159    molecule<Molecule>: (
160      symmetry = c2v
161      unit = "angstrom"
162      {  n atoms                        geometry                     }={
163         1    Al [    0.0000000000     0.0000000000     0.0000000000]
164         2     H [    0.0000000000     0.0000000000     1.6500000000]
165      }
166    )
167    Atomic Masses:
168       26.98154    1.00783
169
170    Bonds:
171      STRE       s1     1.65000    1    2         Al-H
172
173    SymmMolecularCoor Parameters:
174      change_coordinates = no
175      transform_hessian = yes
176      max_kappa2 = 10.000000
177
178  GaussianBasisSet:
179    nbasis = 15
180    nshell = 6
181    nprim  = 20
182    name = "6-31G"
183  Natural Population Analysis:
184     n   atom    charge     ne(S)     ne(P)
185      1   Al    0.628539  5.861249  6.510212
186      2    H   -0.628539  1.628539
187
188  SCF Parameters:
189    maxiter = 40
190    density_reset_frequency = 10
191    level_shift = 0.000000
192
193  CLSCF Parameters:
194    charge = 0.0000000000
195    ndocc = 7
196    docc = [ 5 0 1 1 ]
197
198  The following keywords in "basis2_alhscf631gc2v.in" were ignored:
199    mpqc:mole:guess_wavefunction:multiplicity
200    mpqc:mole:multiplicity
201
202                               CPU Wall
203mpqc:                         0.30 0.32
204  NAO:                        0.01 0.01
205  calc:                       0.20 0.20
206    compute gradient:         0.07 0.07
207      nuc rep:                0.00 0.00
208      one electron gradient:  0.01 0.00
209      overlap gradient:       0.00 0.00
210      two electron gradient:  0.06 0.06
211        contribution:         0.02 0.02
212          start thread:       0.02 0.02
213          stop thread:        0.00 0.00
214        setup:                0.04 0.05
215    vector:                   0.13 0.13
216      density:                0.00 0.00
217      evals:                  0.00 0.00
218      extrap:                 0.00 0.01
219      fock:                   0.12 0.11
220        accum:                0.00 0.00
221        ao_gmat:              0.12 0.08
222          start thread:       0.12 0.08
223          stop thread:        0.00 0.00
224        init pmax:            0.00 0.00
225        local data:           0.00 0.00
226        setup:                0.00 0.01
227        sum:                  0.00 0.00
228        symm:                 0.00 0.01
229  input:                      0.09 0.12
230    vector:                   0.02 0.02
231      density:                0.00 0.00
232      evals:                  0.00 0.00
233      extrap:                 0.00 0.00
234      fock:                   0.02 0.01
235        accum:                0.00 0.00
236        ao_gmat:              0.01 0.00
237          start thread:       0.01 0.00
238          stop thread:        0.00 0.00
239        init pmax:            0.00 0.00
240        local data:           0.00 0.00
241        setup:                0.01 0.00
242        sum:                  0.00 0.00
243        symm:                 0.00 0.00
244
245  End Time: Sun Jan  9 18:47:30 2005
246
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