source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_dh2uhfsto3gd2h.out

Candidate_v1.7.1 stable v1.7.1
Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 5.4 KB
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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: Sun Apr 7 06:25:30 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 WARNING: two unbound groups of atoms
15 consider using extra_bonds input
16
17 adding bond between 1 and 2
18
19 IntCoorGen: generated 1 coordinates.
20 Forming optimization coordinates:
21 SymmMolecularCoor::form_variable_coordinates()
22 expected 0 coordinates
23 found 1 variable coordinates
24 found 0 constant coordinates
25 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
26 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
27
28 USCF::init: total charge = 0
29
30 Starting from core Hamiltonian guess
31
32 Using symmetric orthogonalization.
33 n(SO): 1 0 0 0 0 1 0 0
34 Maximum orthogonalization residual = 1
35 Minimum orthogonalization residual = 1
36 alpha = [ 1 0 0 0 0 1 0 0 ]
37 beta = [ 0 0 0 0 0 0 0 0 ]
38
39 USCF::init: total charge = 0
40
41 Using guess wavefunction as starting vector
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 nuclear repulsion energy = 0.0264588624
46
47 iter 1 energy = -0.9331636991 delta = 8.16497e-01
48
49 <S^2>exact = 2.000000
50 <S^2> = 2.000000
51
52 total scf energy = -0.9331636991
53
54 Using symmetric orthogonalization.
55 n(SO): 1 0 0 0 0 1 0 0
56 Maximum orthogonalization residual = 1
57 Minimum orthogonalization residual = 1
58 alpha = [ 1 0 0 0 0 1 0 0 ]
59 beta = [ 0 0 0 0 0 0 0 0 ]
60
61 Molecular formula H2
62
63 MPQC options:
64 matrixkit = <ReplSCMatrixKit>
65 filename = uscf_dh2uhfsto3gd2h
66 restart_file = uscf_dh2uhfsto3gd2h.ckpt
67 restart = no
68 checkpoint = no
69 savestate = no
70 do_energy = yes
71 do_gradient = yes
72 optimize = no
73 write_pdb = no
74 print_mole = yes
75 print_timings = yes
76
77 SCF::compute: energy accuracy = 1.0000000e-08
78
79 nuclear repulsion energy = 0.0264588624
80
81 iter 1 energy = -0.9331636991 delta = 8.16497e-01
82
83 <S^2>exact = 2.000000
84 <S^2> = 2.000000
85
86 total scf energy = -0.9331636991
87
88 SCF::compute: gradient accuracy = 1.0000000e-06
89
90 Total Gradient:
91 1 H 0.0000000000 0.0000000000 -0.0000000000
92 2 H 0.0000000000 0.0000000000 0.0000000000
93
94 Value of the MolecularEnergy: -0.9331636991
95
96
97 Gradient of the MolecularEnergy:
98 1 -0.0000000000
99
100 Function Parameters:
101 value_accuracy = 0.000000e+00 (1.000000e-08) (computed)
102 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
103 hessian_accuracy = 0.000000e+00 (1.000000e-04)
104
105 Molecular Coordinates:
106 IntMolecularCoor Parameters:
107 update_bmat = no
108 scale_bonds = 1.0000000000
109 scale_bends = 1.0000000000
110 scale_tors = 1.0000000000
111 scale_outs = 1.0000000000
112 symmetry_tolerance = 1.000000e-05
113 simple_tolerance = 1.000000e-03
114 coordinate_tolerance = 1.000000e-07
115 have_fixed_values = 0
116 max_update_steps = 100
117 max_update_disp = 0.500000
118 have_fixed_values = 0
119
120 Molecular formula: H2
121 molecule<Molecule>: (
122 symmetry = d2h
123 unit = "angstrom"
124 { n atoms geometry }={
125 1 H [ 0.0000000000 0.0000000000 10.0000000000]
126 2 H [ 0.0000000000 0.0000000000 -10.0000000000]
127 }
128 )
129 Atomic Masses:
130 1.00783 1.00783
131
132 Bonds:
133 STRE s1 19.99999 1 2 H-H
134
135 SymmMolecularCoor Parameters:
136 change_coordinates = no
137 transform_hessian = yes
138 max_kappa2 = 10.000000
139
140 GaussianBasisSet:
141 nbasis = 2
142 nshell = 2
143 nprim = 6
144 name = "STO-3G"
145 Natural Population Analysis:
146 n atom charge ne(S)
147 1 H 0.000000 1.000000
148 2 H 0.000000 1.000000
149
150 SCF Parameters:
151 maxiter = 100
152 density_reset_frequency = 10
153 level_shift = 0.250000
154
155 UnrestrictedSCF Parameters:
156 charge = 0.0000000000
157 nalpha = 2
158 nbeta = 0
159 alpha = [ 1 0 0 0 0 1 0 0 ]
160 beta = [ 0 0 0 0 0 0 0 0 ]
161
162 CPU Wall
163mpqc: 0.18 0.18
164 NAO: 0.00 0.00
165 calc: 0.02 0.02
166 compute gradient: 0.00 0.01
167 nuc rep: 0.00 0.00
168 one electron gradient: 0.00 0.00
169 overlap gradient: 0.00 0.00
170 two electron gradient: 0.00 0.00
171 vector: 0.02 0.01
172 density: 0.00 0.00
173 evals: 0.00 0.00
174 extrap: 0.00 0.00
175 fock: 0.00 0.00
176 start thread: 0.00 0.00
177 stop thread: 0.00 0.00
178 input: 0.15 0.15
179 vector: 0.02 0.01
180 density: 0.00 0.00
181 evals: 0.00 0.00
182 extrap: 0.00 0.00
183 fock: 0.00 0.01
184 start thread: 0.00 0.00
185 stop thread: 0.00 0.00
186
187 End Time: Sun Apr 7 06:25:31 2002
188
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