source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_dh2uhfbsto3gd2h.out

Candidate_v1.6.1
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: 6.4 KB
Line 
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 06:25:21 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_dh2uhfbsto3gd2h
66 restart_file = uscf_dh2uhfbsto3gd2h.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 Initializing ShellExtent
80 nshell = 2
81 ncell = 56347
82 ave nsh/cell = 0.485509
83 max nsh/cell = 1
84 nuclear repulsion energy = 0.0264588624
85
86 Total integration points = 2686
87 Integrated electron density error = -0.000001622061
88 iter 1 energy = -0.9254812852 delta = 8.16497e-01
89
90 <S^2>exact = 2.000000
91 <S^2> = 2.000000
92
93 total scf energy = -0.9254812852
94
95 SCF::compute: gradient accuracy = 1.0000000e-06
96
97 Initializing ShellExtent
98 nshell = 2
99 ncell = 56347
100 ave nsh/cell = 0.485509
101 max nsh/cell = 1
102 Total integration points = 30362
103 Integrated electron density error = -0.000000074600
104 Total Gradient:
105 1 H 0.0000000000 0.0000000000 -0.0000000099
106 2 H -0.0000000000 -0.0000000000 0.0000000099
107
108 Value of the MolecularEnergy: -0.9254812852
109
110
111 Gradient of the MolecularEnergy:
112 1 -0.0000000099
113
114 Unrestricted Kohn-Sham (UKS) Parameters:
115 Function Parameters:
116 value_accuracy = 0.000000e+00 (1.000000e-08) (computed)
117 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
118 hessian_accuracy = 0.000000e+00 (1.000000e-04)
119
120 Molecular Coordinates:
121 IntMolecularCoor Parameters:
122 update_bmat = no
123 scale_bonds = 1.0000000000
124 scale_bends = 1.0000000000
125 scale_tors = 1.0000000000
126 scale_outs = 1.0000000000
127 symmetry_tolerance = 1.000000e-05
128 simple_tolerance = 1.000000e-03
129 coordinate_tolerance = 1.000000e-07
130 have_fixed_values = 0
131 max_update_steps = 100
132 max_update_disp = 0.500000
133 have_fixed_values = 0
134
135 Molecular formula: H2
136 molecule<Molecule>: (
137 symmetry = d2h
138 unit = "angstrom"
139 { n atoms geometry }={
140 1 H [ 0.0000000000 0.0000000000 10.0000000000]
141 2 H [ 0.0000000000 0.0000000000 -10.0000000000]
142 }
143 )
144 Atomic Masses:
145 1.00783 1.00783
146
147 Bonds:
148 STRE s1 19.99999 1 2 H-H
149
150 SymmMolecularCoor Parameters:
151 change_coordinates = no
152 transform_hessian = yes
153 max_kappa2 = 10.000000
154
155 GaussianBasisSet:
156 nbasis = 2
157 nshell = 2
158 nprim = 6
159 name = "STO-3G"
160 Natural Population Analysis:
161 n atom charge ne(S)
162 1 H 0.000000 1.000000
163 2 H 0.000000 1.000000
164
165 SCF Parameters:
166 maxiter = 100
167 density_reset_frequency = 10
168 level_shift = 0.250000
169
170 UnrestrictedSCF Parameters:
171 charge = 0.0000000000
172 nalpha = 2
173 nbeta = 0
174 alpha = [ 1 0 0 0 0 1 0 0 ]
175 beta = [ 0 0 0 0 0 0 0 0 ]
176
177 Functional:
178 Standard Density Functional: HFB
179 Sum of Functionals:
180 +1.0000000000000000
181 Object of type SlaterXFunctional
182 +1.0000000000000000
183 Object of type Becke88XFunctional
184 Integrator:
185 RadialAngularIntegrator:
186 Pruned fine grid employed
187 CPU Wall
188mpqc: 0.57 0.60
189 NAO: 0.00 0.00
190 calc: 0.42 0.44
191 compute gradient: 0.27 0.30
192 nuc rep: 0.00 0.00
193 one electron gradient: 0.01 0.00
194 overlap gradient: 0.00 0.00
195 two electron gradient: 0.26 0.29
196 grad: 0.26 0.29
197 integrate: 0.14 0.17
198 two-body: 0.00 0.00
199 vector: 0.14 0.14
200 density: 0.00 0.00
201 evals: 0.01 0.00
202 extrap: 0.00 0.00
203 fock: 0.01 0.02
204 integrate: 0.01 0.01
205 start thread: 0.00 0.00
206 stop thread: 0.00 0.00
207 input: 0.15 0.15
208 vector: 0.02 0.01
209 density: 0.00 0.00
210 evals: 0.00 0.00
211 extrap: 0.00 0.00
212 fock: 0.01 0.00
213 start thread: 0.00 0.00
214 stop thread: 0.00 0.00
215
216 End Time: Sun Apr 7 06:25:21 2002
217
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