source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_beh2scf631gssd2h.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: 8.0 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@n66
7 Start Time: Sun Jan 9 18:47:20 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 4 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 1 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/6-31gSS.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): 3 0 0 0 0 2 1 1
33 Maximum orthogonalization residual = 1.78036
34 Minimum orthogonalization residual = 0.220063
35 docc = [ 2 0 0 0 0 1 0 0 ]
36 nbasis = 7
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 = 31983614 bytes
46 nuclear repulsion energy = 3.4600050896
47
48 565 integrals
49 iter 1 energy = -15.5444771441 delta = 4.81608e-01
50 565 integrals
51 iter 2 energy = -15.5609921596 delta = 5.17665e-02
52 565 integrals
53 iter 3 energy = -15.5612747550 delta = 8.23412e-03
54 565 integrals
55 iter 4 energy = -15.5612780248 delta = 1.04461e-03
56 565 integrals
57 iter 5 energy = -15.5612780338 delta = 5.77150e-05
58
59 HOMO is 1 B1u = -0.427823
60 LUMO is 1 B2u = 0.211050
61
62 total scf energy = -15.5612780338
63
64 Projecting the guess density.
65
66 The number of electrons in the guess density = 6
67 Using symmetric orthogonalization.
68 n(basis): 9 1 2 2 0 5 3 3
69 Maximum orthogonalization residual = 4.67009
70 Minimum orthogonalization residual = 0.0131196
71 The number of electrons in the projected density = 5.99824
72
73 docc = [ 2 0 0 0 0 1 0 0 ]
74 nbasis = 25
75
76 Molecular formula H2Be
77
78 MPQC options:
79 matrixkit = <ReplSCMatrixKit>
80 filename = basis1_beh2scf631gssd2h
81 restart_file = basis1_beh2scf631gssd2h.ckpt
82 restart = no
83 checkpoint = no
84 savestate = no
85 do_energy = yes
86 do_gradient = yes
87 optimize = no
88 write_pdb = no
89 print_mole = yes
90 print_timings = yes
91
92
93 SCF::compute: energy accuracy = 1.0000000e-08
94
95 integral intermediate storage = 122679 bytes
96 integral cache = 31872121 bytes
97 nuclear repulsion energy = 3.4600050896
98
99 38413 integrals
100 iter 1 energy = -15.7447794734 delta = 1.28577e-01
101 40275 integrals
102 iter 2 energy = -15.7657239369 delta = 2.75587e-02
103 40563 integrals
104 iter 3 energy = -15.7661884293 delta = 2.58072e-03
105 39059 integrals
106 iter 4 energy = -15.7662021315 delta = 4.20544e-04
107 40738 integrals
108 iter 5 energy = -15.7662027408 delta = 1.13066e-04
109 39153 integrals
110 iter 6 energy = -15.7662027526 delta = 1.98104e-05
111 40765 integrals
112 iter 7 energy = -15.7662027526 delta = 7.03916e-07
113 40846 integrals
114 iter 8 energy = -15.7662027526 delta = 6.58151e-08
115
116 HOMO is 1 B1u = -0.449135
117 LUMO is 1 B3u = 0.092173
118
119 total scf energy = -15.7662027526
120
121 SCF::compute: gradient accuracy = 1.0000000e-06
122
123 Total Gradient:
124 1 Be 0.0000000000 0.0000000000 -0.0000000000
125 2 H 0.0000000000 0.0000000000 -0.0113923188
126 3 H 0.0000000000 0.0000000000 0.0113923188
127Value of the MolecularEnergy: -15.7662027526
128
129
130 Gradient of the MolecularEnergy:
131 1 -0.0161111717
132
133 Function Parameters:
134 value_accuracy = 5.253641e-09 (1.000000e-08) (computed)
135 gradient_accuracy = 5.253641e-07 (1.000000e-06) (computed)
136 hessian_accuracy = 0.000000e+00 (1.000000e-04)
137
138 Molecular Coordinates:
139 IntMolecularCoor Parameters:
140 update_bmat = no
141 scale_bonds = 1.0000000000
142 scale_bends = 1.0000000000
143 scale_tors = 1.0000000000
144 scale_outs = 1.0000000000
145 symmetry_tolerance = 1.000000e-05
146 simple_tolerance = 1.000000e-03
147 coordinate_tolerance = 1.000000e-07
148 have_fixed_values = 0
149 max_update_steps = 100
150 max_update_disp = 0.500000
151 have_fixed_values = 0
152
153 Molecular formula: H2Be
154 molecule<Molecule>: (
155 symmetry = d2h
156 unit = "angstrom"
157 { n atoms geometry }={
158 1 Be [ 0.0000000000 0.0000000000 0.0000000000]
159 2 H [ 0.0000000000 0.0000000000 1.3000000000]
160 3 H [ 0.0000000000 0.0000000000 -1.3000000000]
161 }
162 )
163 Atomic Masses:
164 9.01218 1.00783 1.00783
165
166 Bonds:
167 STRE s1 1.30000 1 2 Be-H
168 STRE s2 1.30000 1 3 Be-H
169 Bends:
170 LINIP b1 0.00000 2 1 3 H-Be-H
171 LINOP b2 0.00000 2 1 3 H-Be-H
172
173 SymmMolecularCoor Parameters:
174 change_coordinates = no
175 transform_hessian = yes
176 max_kappa2 = 10.000000
177
178 GaussianBasisSet:
179 nbasis = 25
180 nshell = 10
181 nprim = 21
182 name = "6-31G**"
183 Natural Population Analysis:
184 n atom charge ne(S) ne(P) ne(D)
185 1 Be 1.186764 2.687066 0.123666 0.002504
186 2 H -0.593382 1.587352 0.006030
187 3 H -0.593382 1.587352 0.006030
188
189 SCF Parameters:
190 maxiter = 40
191 density_reset_frequency = 10
192 level_shift = 0.000000
193
194 CLSCF Parameters:
195 charge = 0.0000000000
196 ndocc = 3
197 docc = [ 2 0 0 0 0 1 0 0 ]
198
199 The following keywords in "basis1_beh2scf631gssd2h.in" were ignored:
200 mpqc:mole:guess_wavefunction:multiplicity
201 mpqc:mole:multiplicity
202
203 CPU Wall
204mpqc: 0.30 0.30
205 NAO: 0.02 0.02
206 calc: 0.17 0.17
207 compute gradient: 0.06 0.06
208 nuc rep: 0.00 0.00
209 one electron gradient: 0.01 0.01
210 overlap gradient: 0.01 0.01
211 two electron gradient: 0.04 0.04
212 contribution: 0.03 0.03
213 start thread: 0.03 0.03
214 stop thread: 0.00 0.00
215 setup: 0.01 0.02
216 vector: 0.11 0.11
217 density: 0.02 0.00
218 evals: 0.00 0.01
219 extrap: 0.01 0.01
220 fock: 0.08 0.08
221 accum: 0.00 0.00
222 ao_gmat: 0.02 0.03
223 start thread: 0.02 0.03
224 stop thread: 0.00 0.00
225 init pmax: 0.00 0.00
226 local data: 0.00 0.00
227 setup: 0.02 0.02
228 sum: 0.00 0.00
229 symm: 0.03 0.03
230 input: 0.11 0.11
231 vector: 0.02 0.02
232 density: 0.00 0.00
233 evals: 0.01 0.00
234 extrap: 0.00 0.00
235 fock: 0.01 0.01
236 accum: 0.00 0.00
237 ao_gmat: 0.00 0.00
238 start thread: 0.00 0.00
239 stop thread: 0.00 0.00
240 init pmax: 0.00 0.00
241 local data: 0.00 0.00
242 setup: 0.00 0.01
243 sum: 0.00 0.00
244 symm: 0.01 0.01
245
246 End Time: Sun Jan 9 18:47:20 2005
247
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