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