source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_hclscfccpv5zc2v.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: 8.3 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n114
7 Start Time: Sun Jan 9 18:47:53 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 1 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 0 coordinates
22 found 1 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/cc-pv5z.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 2 2
33 Maximum orthogonalization residual = 1.70692
34 Minimum orthogonalization residual = 0.34449
35 docc = [ 5 0 2 2 ]
36 nbasis = 10
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 = 15938 bytes
45 integral cache = 31983182 bytes
46 nuclear repulsion energy = 7.1815214925
47
48 2662 integrals
49 iter 1 energy = -455.0232590066 delta = 8.54197e-01
50 2645 integrals
51 iter 2 energy = -455.1281983259 delta = 1.16645e-01
52 2662 integrals
53 iter 3 energy = -455.1328904425 delta = 2.63318e-02
54 2661 integrals
55 iter 4 energy = -455.1329545112 delta = 3.03869e-03
56 2662 integrals
57 iter 5 energy = -455.1329555818 delta = 1.87396e-04
58 2662 integrals
59 iter 6 energy = -455.1329555821 delta = 6.71550e-06
60
61 HOMO is 2 B2 = -0.424948
62 LUMO is 6 A1 = 0.419837
63
64 total scf energy = -455.1329555821
65
66 Projecting the guess density.
67
68 The number of electrons in the guess density = 18
69 Using symmetric orthogonalization.
70 n(basis): 58 20 36 36
71 Maximum orthogonalization residual = 5.81126
72 Minimum orthogonalization residual = 5.35181e-05
73 The number of electrons in the projected density = 17.9944
74
75 docc = [ 5 0 2 2 ]
76 nbasis = 150
77
78 Molecular formula HCl
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis2_hclscfccpv5zc2v
83 restart_file = basis2_hclscfccpv5zc2v.ckpt
84 restart = no
85 checkpoint = no
86 savestate = no
87 do_energy = yes
88 do_gradient = yes
89 optimize = no
90 write_pdb = no
91 print_mole = yes
92 print_timings = yes
93
94
95 SCF::compute: energy accuracy = 1.0000000e-08
96
97 integral intermediate storage = 14631358 bytes
98 integral cache = 17187442 bytes
99 nuclear repulsion energy = 7.1815214925
100
101 68667636 integrals
102 iter 1 energy = -459.2675550579 delta = 7.25983e-01
103 68692227 integrals
104 iter 2 energy = -460.0982942578 delta = 7.12341e-01
105 68723497 integrals
106 iter 3 energy = -460.1113439731 delta = 2.41807e-03
107 68722711 integrals
108 iter 4 energy = -460.1121656793 delta = 1.13949e-03
109 68720692 integrals
110 iter 5 energy = -460.1123884932 delta = 4.44586e-04
111 68723722 integrals
112 iter 6 energy = -460.1124029473 delta = 7.04842e-05
113 68722752 integrals
114 iter 7 energy = -460.1124043987 delta = 2.78216e-05
115 68723722 integrals
116 iter 8 energy = -460.1124044240 delta = 3.90793e-06
117 68723094 integrals
118 iter 9 energy = -460.1124044268 delta = 1.00154e-06
119 68723722 integrals
120 iter 10 energy = -460.1124044271 delta = 3.09977e-07
121 68722932 integrals
122 iter 11 energy = -460.1124044272 delta = 1.06058e-07
123 68722233 integrals
124 iter 12 energy = -460.1124044272 delta = 3.31250e-08
125
126 HOMO is 2 B2 = -0.477425
127 LUMO is 6 A1 = 0.089126
128
129 total scf energy = -460.1124044272
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 H 0.0000000000 0.0000000000 -0.0083733737
135 2 Cl 0.0000000000 0.0000000000 0.0083733737
136Value of the MolecularEnergy: -460.1124044272
137
138
139 Gradient of the MolecularEnergy:
140 1 -0.0083733737
141
142 Function Parameters:
143 value_accuracy = 2.373501e-09 (1.000000e-08) (computed)
144 gradient_accuracy = 2.373501e-07 (1.000000e-06) (computed)
145 hessian_accuracy = 0.000000e+00 (1.000000e-04)
146
147 Molecular Coordinates:
148 IntMolecularCoor Parameters:
149 update_bmat = no
150 scale_bonds = 1.0000000000
151 scale_bends = 1.0000000000
152 scale_tors = 1.0000000000
153 scale_outs = 1.0000000000
154 symmetry_tolerance = 1.000000e-05
155 simple_tolerance = 1.000000e-03
156 coordinate_tolerance = 1.000000e-07
157 have_fixed_values = 0
158 max_update_steps = 100
159 max_update_disp = 0.500000
160 have_fixed_values = 0
161
162 Molecular formula: HCl
163 molecule<Molecule>: (
164 symmetry = c2v
165 unit = "angstrom"
166 { n atoms geometry }={
167 1 H [ 0.0000000000 0.0000000000 0.6263305932]
168 2 Cl [ 0.0000000000 0.0000000000 -0.6263305932]
169 }
170 )
171 Atomic Masses:
172 1.00783 34.96885
173
174 Bonds:
175 STRE s1 1.25266 1 2 H-Cl
176
177 SymmMolecularCoor Parameters:
178 change_coordinates = no
179 transform_hessian = yes
180 max_kappa2 = 10.000000
181
182 GaussianBasisSet:
183 nbasis = 150
184 nshell = 35
185 nprim = 60
186 name = "cc-pV5Z"
187 Natural Population Analysis:
188 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) ne(H)
189 1 H 0.237565 0.748999 0.011762 0.001189 0.000476 0.000009
190 2 Cl -0.237565 5.882251 11.341091 0.013244 0.000640 0.000165 0.000174
191
192 SCF Parameters:
193 maxiter = 40
194 density_reset_frequency = 10
195 level_shift = 0.000000
196
197 CLSCF Parameters:
198 charge = 0.0000000000
199 ndocc = 9
200 docc = [ 5 0 2 2 ]
201
202 The following keywords in "basis2_hclscfccpv5zc2v.in" were ignored:
203 mpqc:mole:guess_wavefunction:multiplicity
204 mpqc:mole:multiplicity
205
206 CPU Wall
207mpqc: 411.60 411.60
208 NAO: 0.42 0.42
209 calc: 410.51 410.50
210 compute gradient: 86.71 86.70
211 nuc rep: 0.00 0.00
212 one electron gradient: 0.83 0.82
213 overlap gradient: 0.25 0.25
214 two electron gradient: 85.63 85.63
215 contribution: 80.32 80.31
216 start thread: 80.30 80.30
217 stop thread: 0.00 0.00
218 setup: 5.31 5.31
219 vector: 323.80 323.80
220 density: 0.01 0.01
221 evals: 0.08 0.07
222 extrap: 0.04 0.06
223 fock: 322.99 322.97
224 accum: 0.00 0.00
225 ao_gmat: 320.69 320.67
226 start thread: 320.69 320.66
227 stop thread: 0.00 0.00
228 init pmax: 0.00 0.00
229 local data: 0.05 0.08
230 setup: 0.97 0.95
231 sum: 0.00 0.00
232 symm: 1.03 1.03
233 input: 0.67 0.68
234 vector: 0.02 0.02
235 density: 0.00 0.00
236 evals: 0.00 0.00
237 extrap: 0.00 0.00
238 fock: 0.02 0.01
239 accum: 0.00 0.00
240 ao_gmat: 0.01 0.00
241 start thread: 0.01 0.00
242 stop thread: 0.00 0.00
243 init pmax: 0.00 0.00
244 local data: 0.00 0.00
245 setup: 0.00 0.00
246 sum: 0.00 0.00
247 symm: 0.01 0.00
248
249 End Time: Sun Jan 9 18:54:44 2005
250
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