source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm3_hno_cs_scfsto3gauto.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: 8.0 KB
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1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sun Apr 7 06:10:23 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14 Molecule: setting point group to cs
15
16 IntCoorGen: generated 3 coordinates.
17 Forming optimization coordinates:
18 SymmMolecularCoor::form_variable_coordinates()
19 expected 3 coordinates
20 found 3 variable coordinates
21 found 0 constant coordinates
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
24
25 CLSCF::init: total charge = 0
26
27 Starting from core Hamiltonian guess
28
29 Using symmetric orthogonalization.
30 n(SO): 9 2
31 Maximum orthogonalization residual = 1.89162
32 Minimum orthogonalization residual = 0.287269
33 docc = [ 7 1 ]
34 nbasis = 11
35
36 CLSCF::init: total charge = 0
37
38 Using symmetric orthogonalization.
39 n(SO): 9 2
40 Maximum orthogonalization residual = 1.89162
41 Minimum orthogonalization residual = 0.287269
42 Using guess wavefunction as starting vector
43
44 SCF::compute: energy accuracy = 1.0000000e-06
45
46 integral intermediate storage = 40974 bytes
47 integral cache = 31957970 bytes
48 nuclear repulsion energy = 29.9333680013
49
50 3399 integrals
51 iter 1 energy = -127.6524058439 delta = 6.21389e-01
52 3398 integrals
53 iter 2 energy = -128.0274039715 delta = 1.73507e-01
54 3399 integrals
55 iter 3 energy = -128.0565735013 delta = 5.99609e-02
56 3398 integrals
57 iter 4 energy = -128.0614894662 delta = 2.26181e-02
58 3393 integrals
59 iter 5 energy = -128.0621706936 delta = 7.16023e-03
60 3417 integrals
61 iter 6 energy = -128.0621873113 delta = 1.59916e-03
62 3397 integrals
63 iter 7 energy = -128.0621879694 delta = 2.68273e-04
64 3462 integrals
65 iter 8 energy = -128.0621881552 delta = 1.54756e-04
66 3397 integrals
67 iter 9 energy = -128.0621881623 delta = 3.30811e-05
68 3476 integrals
69 iter 10 energy = -128.0621881599 delta = 4.54987e-06
70 3398 integrals
71 iter 11 energy = -128.0621881599 delta = 1.90744e-06
72
73 HOMO is 7 A' = -0.332980
74 LUMO is 2 A" = 0.218161
75
76 total scf energy = -128.0621881599
77
78 docc = [ 7 1 ]
79 nbasis = 11
80
81 Molecular formula HNO
82
83 MPQC options:
84 matrixkit = <ReplSCMatrixKit>
85 filename = symm3_hno_cs_scfsto3gauto
86 restart_file = symm3_hno_cs_scfsto3gauto.ckpt
87 restart = no
88 checkpoint = no
89 savestate = no
90 do_energy = yes
91 do_gradient = yes
92 optimize = no
93 write_pdb = no
94 print_mole = yes
95 print_timings = yes
96
97 SCF::compute: energy accuracy = 1.0000000e-08
98
99 integral intermediate storage = 40974 bytes
100 integral cache = 31957970 bytes
101 nuclear repulsion energy = 29.9333680013
102
103 3399 integrals
104 iter 1 energy = -128.0621881641 delta = 6.54404e-01
105 3476 integrals
106 iter 2 energy = -128.0621881599 delta = 6.02539e-08
107 3398 integrals
108 iter 3 energy = -128.0621881599 delta = 2.40303e-08
109 3397 integrals
110 iter 4 energy = -128.0621881599 delta = 1.84317e-08
111 3393 integrals
112 iter 5 energy = -128.0621881599 delta = 1.14583e-08
113
114 HOMO is 7 A' = -0.332980
115 LUMO is 2 A" = 0.218161
116
117 total scf energy = -128.0621881599
118
119 SCF::compute: gradient accuracy = 1.0000000e-06
120
121 Total Gradient:
122 1 H 0.0162815917 0.0015832885 0.0000000000
123 2 N -0.0109905565 0.0094709683 0.0000000000
124 3 O -0.0052910352 -0.0110542568 0.0000000000
125
126 Value of the MolecularEnergy: -128.0621881599
127
128
129 Gradient of the MolecularEnergy:
130 1 0.0017025252
131 2 -0.0157396679
132 3 -0.0132210753
133
134 Function Parameters:
135 value_accuracy = 2.961223e-09 (1.000000e-08) (computed)
136 gradient_accuracy = 2.961223e-07 (1.000000e-06) (computed)
137 hessian_accuracy = 0.000000e+00 (1.000000e-04)
138
139 Molecular Coordinates:
140 IntMolecularCoor Parameters:
141 update_bmat = no
142 scale_bonds = 1.0000000000
143 scale_bends = 1.0000000000
144 scale_tors = 1.0000000000
145 scale_outs = 1.0000000000
146 symmetry_tolerance = 1.000000e-05
147 simple_tolerance = 1.000000e-03
148 coordinate_tolerance = 1.000000e-07
149 have_fixed_values = 0
150 max_update_steps = 100
151 max_update_disp = 0.500000
152 have_fixed_values = 0
153
154 Molecular formula: HNO
155 molecule<Molecule>: (
156 symmetry = cs
157 unit = "angstrom"
158 { n atoms geometry }={
159 1 H [ -1.2267362620 -0.5858654583 0.0000000000]
160 2 N [ -0.1624804330 -0.6017439975 0.0000000000]
161 3 O [ 0.2195423437 0.5637238967 0.0000000000]
162 }
163 )
164 Atomic Masses:
165 1.00783 14.00307 15.99491
166
167 Bonds:
168 STRE s1 1.06437 1 2 H-N
169 STRE s2 1.22648 2 3 N-O
170 Bends:
171 BEND b1 107.29358 1 2 3 H-N-O
172
173 SymmMolecularCoor Parameters:
174 change_coordinates = no
175 transform_hessian = yes
176 max_kappa2 = 10.000000
177
178 GaussianBasisSet:
179 nbasis = 11
180 nshell = 5
181 nprim = 15
182 name = "STO-3G"
183 Natural Population Analysis:
184 n atom charge ne(S) ne(P)
185 1 H 0.106918 0.893082
186 2 N -0.023563 3.659125 3.364438
187 3 O -0.083356 3.841212 4.242143
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 = 8
197 docc = [ 7 1 ]
198
199 The following keywords in "symm3_hno_cs_scfsto3gauto.in" were ignored:
200 mpqc:mole:guess_wavefunction:multiplicity
201 mpqc:mole:multiplicity
202
203 CPU Wall
204mpqc: 0.50 0.55
205 NAO: 0.01 0.01
206 calc: 0.14 0.15
207 compute gradient: 0.09 0.10
208 nuc rep: 0.00 0.00
209 one electron gradient: 0.01 0.01
210 overlap gradient: 0.01 0.00
211 two electron gradient: 0.07 0.09
212 contribution: 0.02 0.04
213 start thread: 0.02 0.02
214 stop thread: 0.00 0.02
215 setup: 0.05 0.05
216 vector: 0.05 0.05
217 density: 0.00 0.00
218 evals: 0.00 0.00
219 extrap: 0.00 0.00
220 fock: 0.03 0.03
221 accum: 0.00 0.00
222 ao_gmat: 0.01 0.02
223 start thread: 0.01 0.01
224 stop thread: 0.00 0.01
225 init pmax: 0.00 0.00
226 local data: 0.00 0.00
227 setup: 0.01 0.00
228 sum: 0.00 0.00
229 symm: 0.00 0.01
230 input: 0.35 0.38
231 vector: 0.04 0.07
232 density: 0.00 0.00
233 evals: 0.01 0.00
234 extrap: 0.00 0.01
235 fock: 0.01 0.04
236 accum: 0.00 0.00
237 ao_gmat: 0.01 0.02
238 start thread: 0.00 0.01
239 stop thread: 0.00 0.01
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: 0.00 0.01
245
246 End Time: Sun Apr 7 06:10:23 2002
247
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