source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_h2sscfpc1augc2v.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: 8.4 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n99
7 Start Time: Sun Jan 9 18:47:45 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/pc-1-aug.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 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 20487 bytes
45 integral cache = 31978457 bytes
46 nuclear repulsion energy = 13.1448202884
47
48 2797 integrals
49 iter 1 energy = -394.0807044144 delta = 7.53776e-01
50 2795 integrals
51 iter 2 energy = -394.3040167919 delta = 1.64378e-01
52 2797 integrals
53 iter 3 energy = -394.3098964833 delta = 2.85771e-02
54 2796 integrals
55 iter 4 energy = -394.3101780191 delta = 7.47406e-03
56 2797 integrals
57 iter 5 energy = -394.3101840977 delta = 8.97384e-04
58 2796 integrals
59 iter 6 energy = -394.3101841923 delta = 1.51716e-04
60 2797 integrals
61 iter 7 energy = -394.3101842184 delta = 3.01669e-06
62
63 HOMO is 2 B2 = -0.277644
64 LUMO is 3 B1 = 0.498034
65
66 total scf energy = -394.3101842184
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 18
71 Using symmetric orthogonalization.
72 n(basis): 20 4 13 8
73 Maximum orthogonalization residual = 5.64269
74 Minimum orthogonalization residual = 0.00311703
75 The number of electrons in the projected density = 17.9665
76
77 docc = [ 5 0 2 2 ]
78 nbasis = 45
79
80 Molecular formula H2S
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis2_h2sscfpc1augc2v
85 restart_file = basis2_h2sscfpc1augc2v.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = yes
91 optimize = no
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95
96
97 SCF::compute: energy accuracy = 1.0000000e-08
98
99 integral intermediate storage = 256551 bytes
100 integral cache = 31726889 bytes
101 nuclear repulsion energy = 13.1448202884
102
103 337946 integrals
104 iter 1 energy = -398.4471635631 delta = 1.76939e-01
105 342048 integrals
106 iter 2 energy = -398.6692818869 delta = 3.89597e-02
107 340238 integrals
108 iter 3 energy = -398.6817635593 delta = 9.44831e-03
109 342400 integrals
110 iter 4 energy = -398.6832195789 delta = 2.37242e-03
111 341719 integrals
112 iter 5 energy = -398.6834243847 delta = 1.06111e-03
113 340471 integrals
114 iter 6 energy = -398.6834366763 delta = 2.67356e-04
115 342400 integrals
116 iter 7 energy = -398.6834369913 delta = 3.69894e-05
117 341996 integrals
118 iter 8 energy = -398.6834370059 delta = 6.80264e-06
119 342400 integrals
120 iter 9 energy = -398.6834370071 delta = 1.78001e-06
121 341977 integrals
122 iter 10 energy = -398.6834370071 delta = 3.84479e-07
123 342400 integrals
124 iter 11 energy = -398.6834370071 delta = 5.08435e-08
125 342056 integrals
126 iter 12 energy = -398.6834370071 delta = 2.01646e-08
127
128 HOMO is 2 B2 = -0.384346
129 LUMO is 6 A1 = 0.030769
130
131 total scf energy = -398.6834370071
132
133 SCF::compute: gradient accuracy = 1.0000000e-06
134
135 Total Gradient:
136 1 S -0.0000000000 0.0000000000 -0.0231261786
137 2 H -0.0059145095 0.0000000000 0.0115630893
138 3 H 0.0059145095 -0.0000000000 0.0115630893
139Value of the MolecularEnergy: -398.6834370071
140
141
142 Gradient of the MolecularEnergy:
143 1 -0.0202909850
144 2 0.0047297882
145
146 Function Parameters:
147 value_accuracy = 3.153273e-09 (1.000000e-08) (computed)
148 gradient_accuracy = 3.153273e-07 (1.000000e-06) (computed)
149 hessian_accuracy = 0.000000e+00 (1.000000e-04)
150
151 Molecular Coordinates:
152 IntMolecularCoor Parameters:
153 update_bmat = no
154 scale_bonds = 1.0000000000
155 scale_bends = 1.0000000000
156 scale_tors = 1.0000000000
157 scale_outs = 1.0000000000
158 symmetry_tolerance = 1.000000e-05
159 simple_tolerance = 1.000000e-03
160 coordinate_tolerance = 1.000000e-07
161 have_fixed_values = 0
162 max_update_steps = 100
163 max_update_disp = 0.500000
164 have_fixed_values = 0
165
166 Molecular formula: H2S
167 molecule<Molecule>: (
168 symmetry = c2v
169 unit = "angstrom"
170 { n atoms geometry }={
171 1 S [ 0.0000000000 0.0000000000 0.5802901601]
172 2 H [ 0.9900398836 0.0000000000 -0.2851450800]
173 3 H [ -0.9900398836 -0.0000000000 -0.2851450800]
174 }
175 )
176 Atomic Masses:
177 31.97207 1.00783 1.00783
178
179 Bonds:
180 STRE s1 1.31497 1 2 S-H
181 STRE s2 1.31497 1 3 S-H
182 Bends:
183 BEND b1 97.68387 2 1 3 H-S-H
184
185 SymmMolecularCoor Parameters:
186 change_coordinates = no
187 transform_hessian = yes
188 max_kappa2 = 10.000000
189
190 GaussianBasisSet:
191 nbasis = 45
192 nshell = 21
193 nprim = 56
194 name = "pc-1-aug"
195 Natural Population Analysis:
196 n atom charge ne(S) ne(P) ne(D)
197 1 S -0.273032 5.719126 10.524030 0.029875
198 2 H 0.136516 0.858331 0.005153
199 3 H 0.136516 0.858331 0.005153
200
201 SCF Parameters:
202 maxiter = 40
203 density_reset_frequency = 10
204 level_shift = 0.000000
205
206 CLSCF Parameters:
207 charge = 0.0000000000
208 ndocc = 9
209 docc = [ 5 0 2 2 ]
210
211 The following keywords in "basis2_h2sscfpc1augc2v.in" were ignored:
212 mpqc:mole:guess_wavefunction:multiplicity
213 mpqc:mole:multiplicity
214
215 CPU Wall
216mpqc: 2.02 2.02
217 NAO: 0.04 0.04
218 calc: 1.87 1.87
219 compute gradient: 0.77 0.77
220 nuc rep: 0.00 0.00
221 one electron gradient: 0.03 0.03
222 overlap gradient: 0.02 0.01
223 two electron gradient: 0.72 0.73
224 contribution: 0.56 0.57
225 start thread: 0.56 0.57
226 stop thread: 0.00 0.00
227 setup: 0.16 0.16
228 vector: 1.09 1.10
229 density: 0.00 0.00
230 evals: 0.00 0.01
231 extrap: 0.01 0.01
232 fock: 1.05 1.03
233 accum: 0.00 0.00
234 ao_gmat: 0.93 0.94
235 start thread: 0.93 0.94
236 stop thread: 0.00 0.00
237 init pmax: 0.00 0.00
238 local data: 0.00 0.01
239 setup: 0.03 0.03
240 sum: 0.00 0.00
241 symm: 0.07 0.05
242 input: 0.11 0.11
243 vector: 0.03 0.03
244 density: 0.00 0.00
245 evals: 0.00 0.00
246 extrap: 0.00 0.00
247 fock: 0.03 0.02
248 accum: 0.00 0.00
249 ao_gmat: 0.00 0.01
250 start thread: 0.00 0.01
251 stop thread: 0.00 0.00
252 init pmax: 0.00 0.00
253 local data: 0.00 0.00
254 setup: 0.01 0.00
255 sum: 0.00 0.00
256 symm: 0.01 0.01
257
258 End Time: Sun Jan 9 18:47:47 2005
259
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