source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_h2sscfsto3gc2v.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: 7.3 KB
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1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n85
7 Start Time: Sun Jan 9 18:49:46 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 3 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 2 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.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 3 2
33 Maximum orthogonalization residual = 1.85534
34 Minimum orthogonalization residual = 0.317269
35 docc = [ 5 0 2 2 ]
36 nbasis = 11
37
38 CLSCF::init: total charge = 0
39
40 Using symmetric orthogonalization.
41 n(basis): 6 0 3 2
42 Maximum orthogonalization residual = 1.85534
43 Minimum orthogonalization residual = 0.317269
44 Using guess wavefunction as starting vector
45
46 SCF::compute: energy accuracy = 1.0000000e-06
47
48 integral intermediate storage = 20487 bytes
49 integral cache = 31978457 bytes
50 nuclear repulsion energy = 13.1448202884
51
52 2797 integrals
53 iter 1 energy = -394.0807044144 delta = 7.53776e-01
54 2795 integrals
55 iter 2 energy = -394.3040167919 delta = 1.64378e-01
56 2797 integrals
57 iter 3 energy = -394.3098964833 delta = 2.85771e-02
58 2796 integrals
59 iter 4 energy = -394.3101780191 delta = 7.47406e-03
60 2797 integrals
61 iter 5 energy = -394.3101840977 delta = 8.97384e-04
62 2796 integrals
63 iter 6 energy = -394.3101841923 delta = 1.51716e-04
64 2797 integrals
65 iter 7 energy = -394.3101842184 delta = 3.01669e-06
66
67 HOMO is 2 B2 = -0.277644
68 LUMO is 3 B1 = 0.498034
69
70 total scf energy = -394.3101842184
71
72 docc = [ 5 0 2 2 ]
73 nbasis = 11
74
75 Molecular formula H2S
76
77 MPQC options:
78 matrixkit = <ReplSCMatrixKit>
79 filename = basis2_h2sscfsto3gc2v
80 restart_file = basis2_h2sscfsto3gc2v.ckpt
81 restart = no
82 checkpoint = no
83 savestate = no
84 do_energy = yes
85 do_gradient = yes
86 optimize = no
87 write_pdb = no
88 print_mole = yes
89 print_timings = yes
90
91
92 SCF::compute: energy accuracy = 1.0000000e-08
93
94 integral intermediate storage = 20487 bytes
95 integral cache = 31978457 bytes
96 nuclear repulsion energy = 13.1448202884
97
98 2797 integrals
99 iter 1 energy = -394.3101842184 delta = 7.57593e-01
100 2797 integrals
101 iter 2 energy = -394.3101842184 delta = 8.90003e-10
102
103 HOMO is 2 B2 = -0.277644
104 LUMO is 3 B1 = 0.498034
105
106 total scf energy = -394.3101842184
107
108 SCF::compute: gradient accuracy = 1.0000000e-06
109
110 Total Gradient:
111 1 S 0.0000000000 0.0000000000 -0.0292101908
112 2 H -0.0007098709 -0.0000000000 0.0146050954
113 3 H 0.0007098709 -0.0000000000 0.0146050954
114Value of the MolecularEnergy: -394.3101842184
115
116
117 Gradient of the MolecularEnergy:
118 1 -0.0230770647
119 2 0.0189182762
120
121 Function Parameters:
122 value_accuracy = 2.925841e-10 (1.000000e-08) (computed)
123 gradient_accuracy = 2.925841e-08 (1.000000e-06) (computed)
124 hessian_accuracy = 0.000000e+00 (1.000000e-04)
125
126 Molecular Coordinates:
127 IntMolecularCoor Parameters:
128 update_bmat = no
129 scale_bonds = 1.0000000000
130 scale_bends = 1.0000000000
131 scale_tors = 1.0000000000
132 scale_outs = 1.0000000000
133 symmetry_tolerance = 1.000000e-05
134 simple_tolerance = 1.000000e-03
135 coordinate_tolerance = 1.000000e-07
136 have_fixed_values = 0
137 max_update_steps = 100
138 max_update_disp = 0.500000
139 have_fixed_values = 0
140
141 Molecular formula: H2S
142 molecule<Molecule>: (
143 symmetry = c2v
144 unit = "angstrom"
145 { n atoms geometry }={
146 1 S [ 0.0000000000 0.0000000000 0.5802901601]
147 2 H [ 0.9900398836 0.0000000000 -0.2851450800]
148 3 H [ -0.9900398836 -0.0000000000 -0.2851450800]
149 }
150 )
151 Atomic Masses:
152 31.97207 1.00783 1.00783
153
154 Bonds:
155 STRE s1 1.31497 1 2 S-H
156 STRE s2 1.31497 1 3 S-H
157 Bends:
158 BEND b1 97.68387 2 1 3 H-S-H
159
160 SymmMolecularCoor Parameters:
161 change_coordinates = no
162 transform_hessian = yes
163 max_kappa2 = 10.000000
164
165 GaussianBasisSet:
166 nbasis = 11
167 nshell = 5
168 nprim = 15
169 name = "STO-3G"
170 Natural Population Analysis:
171 n atom charge ne(S) ne(P)
172 1 S 0.038126 5.770009 10.191865
173 2 H -0.019063 1.019063
174 3 H -0.019063 1.019063
175
176 SCF Parameters:
177 maxiter = 40
178 density_reset_frequency = 10
179 level_shift = 0.000000
180
181 CLSCF Parameters:
182 charge = 0.0000000000
183 ndocc = 9
184 docc = [ 5 0 2 2 ]
185
186 The following keywords in "basis2_h2sscfsto3gc2v.in" were ignored:
187 mpqc:mole:guess_wavefunction:multiplicity
188 mpqc:mole:multiplicity
189
190 CPU Wall
191mpqc: 0.13 0.13
192 NAO: 0.01 0.01
193 calc: 0.04 0.04
194 compute gradient: 0.02 0.02
195 nuc rep: 0.00 0.00
196 one electron gradient: 0.00 0.00
197 overlap gradient: 0.00 0.00
198 two electron gradient: 0.02 0.01
199 contribution: 0.01 0.01
200 start thread: 0.01 0.01
201 stop thread: 0.00 0.00
202 setup: 0.01 0.01
203 vector: 0.02 0.02
204 density: 0.00 0.00
205 evals: 0.00 0.00
206 extrap: 0.01 0.00
207 fock: 0.00 0.01
208 accum: 0.00 0.00
209 ao_gmat: 0.00 0.00
210 start thread: 0.00 0.00
211 stop thread: 0.00 0.00
212 init pmax: 0.00 0.00
213 local data: 0.00 0.00
214 setup: 0.00 0.00
215 sum: 0.00 0.00
216 symm: 0.00 0.00
217 input: 0.08 0.09
218 vector: 0.03 0.03
219 density: 0.00 0.00
220 evals: 0.00 0.00
221 extrap: 0.00 0.00
222 fock: 0.01 0.02
223 accum: 0.00 0.00
224 ao_gmat: 0.00 0.01
225 start thread: 0.00 0.01
226 stop thread: 0.00 0.00
227 init pmax: 0.00 0.00
228 local data: 0.00 0.00
229 setup: 0.00 0.00
230 sum: 0.00 0.00
231 symm: 0.01 0.01
232
233 End Time: Sun Jan 9 18:49:46 2005
234
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