source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_hclscfaugccpv5zc2v.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@n70
7 Start Time: Sun Jan 9 18:48:56 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/aug-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): 79 30 51 51
71 Maximum orthogonalization residual = 6.6036
72 Minimum orthogonalization residual = 2.54846e-05
73 The number of electrons in the projected density = 17.9945
74
75 docc = [ 5 0 2 2 ]
76 nbasis = 211
77
78 Molecular formula HCl
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis2_hclscfaugccpv5zc2v
83 restart_file = basis2_hclscfaugccpv5zc2v.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 = 14712593 bytes
98 integral cache = 16929551 bytes
99 nuclear repulsion energy = 7.1815214925
100
101 263469539 integrals
102 iter 1 energy = -459.2635800421 delta = 5.22394e-01
103 263497371 integrals
104 iter 2 energy = -460.0983233199 delta = 5.12725e-01
105 263629500 integrals
106 iter 3 energy = -460.1113977129 delta = 2.01122e-03
107 263626937 integrals
108 iter 4 energy = -460.1122314038 delta = 8.01499e-04
109 263623235 integrals
110 iter 5 energy = -460.1124611396 delta = 3.15617e-04
111 263629500 integrals
112 iter 6 energy = -460.1124765735 delta = 4.82899e-05
113 263627195 integrals
114 iter 7 energy = -460.1124782013 delta = 2.05063e-05
115 263629500 integrals
116 iter 8 energy = -460.1124782296 delta = 2.96071e-06
117 263628234 integrals
118 iter 9 energy = -460.1124782331 delta = 6.19925e-07
119 263629500 integrals
120 iter 10 energy = -460.1124782334 delta = 2.06826e-07
121 263628717 integrals
122 iter 11 energy = -460.1124782335 delta = 4.67072e-08
123
124 HOMO is 2 B1 = -0.477608
125 LUMO is 6 A1 = 0.022723
126
127 total scf energy = -460.1124782335
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 H 0.0000000000 0.0000000000 -0.0083781333
133 2 Cl 0.0000000000 0.0000000000 0.0083781333
134Value of the MolecularEnergy: -460.1124782335
135
136
137 Gradient of the MolecularEnergy:
138 1 -0.0083781333
139
140 Function Parameters:
141 value_accuracy = 7.843471e-09 (1.000000e-08) (computed)
142 gradient_accuracy = 7.843471e-07 (1.000000e-06) (computed)
143 hessian_accuracy = 0.000000e+00 (1.000000e-04)
144
145 Molecular Coordinates:
146 IntMolecularCoor Parameters:
147 update_bmat = no
148 scale_bonds = 1.0000000000
149 scale_bends = 1.0000000000
150 scale_tors = 1.0000000000
151 scale_outs = 1.0000000000
152 symmetry_tolerance = 1.000000e-05
153 simple_tolerance = 1.000000e-03
154 coordinate_tolerance = 1.000000e-07
155 have_fixed_values = 0
156 max_update_steps = 100
157 max_update_disp = 0.500000
158 have_fixed_values = 0
159
160 Molecular formula: HCl
161 molecule<Molecule>: (
162 symmetry = c2v
163 unit = "angstrom"
164 { n atoms geometry }={
165 1 H [ 0.0000000000 0.0000000000 0.6263305932]
166 2 Cl [ 0.0000000000 0.0000000000 -0.6263305932]
167 }
168 )
169 Atomic Masses:
170 1.00783 34.96885
171
172 Bonds:
173 STRE s1 1.25266 1 2 H-Cl
174
175 SymmMolecularCoor Parameters:
176 change_coordinates = no
177 transform_hessian = yes
178 max_kappa2 = 10.000000
179
180 GaussianBasisSet:
181 nbasis = 211
182 nshell = 46
183 nprim = 71
184 name = "aug-cc-pV5Z"
185 Natural Population Analysis:
186 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) ne(H)
187 1 H 0.238435 0.748113 0.011444 0.001619 0.000373 0.000016
188 2 Cl -0.238435 5.882736 11.340701 0.013657 0.000626 0.000359 0.000356
189
190 SCF Parameters:
191 maxiter = 40
192 density_reset_frequency = 10
193 level_shift = 0.000000
194
195 CLSCF Parameters:
196 charge = 0.0000000000
197 ndocc = 9
198 docc = [ 5 0 2 2 ]
199
200 The following keywords in "basis2_hclscfaugccpv5zc2v.in" were ignored:
201 mpqc:mole:guess_wavefunction:multiplicity
202 mpqc:mole:multiplicity
203
204 CPU Wall
205mpqc: 1576.27 1576.21
206 NAO: 0.89 0.88
207 calc: 1574.09 1574.04
208 compute gradient: 371.67 371.66
209 nuc rep: 0.00 0.00
210 one electron gradient: 2.20 2.19
211 overlap gradient: 0.57 0.57
212 two electron gradient: 368.90 368.89
213 contribution: 358.81 358.80
214 start thread: 358.80 358.78
215 stop thread: 0.00 0.00
216 setup: 10.09 10.09
217 vector: 1202.42 1202.38
218 density: 0.02 0.03
219 evals: 0.19 0.15
220 extrap: 0.10 0.11
221 fock: 1200.98 1200.97
222 accum: 0.00 0.00
223 ao_gmat: 1197.11 1197.07
224 start thread: 1197.11 1197.06
225 stop thread: 0.00 0.00
226 init pmax: 0.00 0.00
227 local data: 0.14 0.15
228 setup: 1.60 1.61
229 sum: 0.00 0.00
230 symm: 1.75 1.75
231 input: 1.29 1.28
232 vector: 0.02 0.02
233 density: 0.00 0.00
234 evals: 0.00 0.00
235 extrap: 0.01 0.00
236 fock: 0.01 0.01
237 accum: 0.00 0.00
238 ao_gmat: 0.01 0.00
239 start thread: 0.01 0.00
240 stop thread: 0.00 0.00
241 init pmax: 0.00 0.00
242 local data: 0.00 0.00
243 setup: 0.00 0.00
244 sum: 0.00 0.00
245 symm: 0.00 0.00
246
247 End Time: Sun Jan 9 19:15:12 2005
248
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