source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_nh3scfsto3gcs.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: 7.9 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@n84
7 Start Time: Sun Jan 9 18:47:33 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 9 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 6 coordinates
22 found 4 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.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 2
33 Maximum orthogonalization residual = 2.16204
34 Minimum orthogonalization residual = 0.270539
35 docc = [ 4 1 ]
36 nbasis = 8
37
38 CLSCF::init: total charge = 0
39
40 Using symmetric orthogonalization.
41 n(basis): 6 2
42 Maximum orthogonalization residual = 2.16204
43 Minimum orthogonalization residual = 0.270539
44 Using guess wavefunction as starting vector
45
46 SCF::compute: energy accuracy = 1.0000000e-06
47
48 integral intermediate storage = 20487 bytes
49 integral cache = 31978937 bytes
50 nuclear repulsion energy = 11.9274502439
51
52 802 integrals
53 iter 1 energy = -55.2019607415 delta = 5.97534e-01
54 802 integrals
55 iter 2 energy = -55.4392428450 delta = 1.84249e-01
56 802 integrals
57 iter 3 energy = -55.4516791940 delta = 4.62186e-02
58 802 integrals
59 iter 4 energy = -55.4526444791 delta = 1.64315e-02
60 802 integrals
61 iter 5 energy = -55.4526850309 delta = 3.57988e-03
62 802 integrals
63 iter 6 energy = -55.4526875619 delta = 9.97984e-04
64 802 integrals
65 iter 7 energy = -55.4526875628 delta = 1.81651e-05
66
67 HOMO is 4 A' = -0.343041
68 LUMO is 5 A' = 0.628812
69
70 total scf energy = -55.4526875628
71
72 docc = [ 4 1 ]
73 nbasis = 8
74
75 Molecular formula H3N
76
77 MPQC options:
78 matrixkit = <ReplSCMatrixKit>
79 filename = basis1_nh3scfsto3gcs
80 restart_file = basis1_nh3scfsto3gcs.ckpt
81 restart = no
82 checkpoint = no
83 savestate = no
84 do_energy = yes
85 do_gradient = yes
86 optimize = no
87 write_pdb = no
88 print_mole = yes
89 print_timings = yes
90
91
92 SCF::compute: energy accuracy = 1.0000000e-08
93
94 integral intermediate storage = 20487 bytes
95 integral cache = 31978937 bytes
96 nuclear repulsion energy = 11.9274502439
97
98 802 integrals
99 iter 1 energy = -55.4526875628 delta = 6.00005e-01
100 802 integrals
101 iter 2 energy = -55.4526875628 delta = 2.45794e-08
102 802 integrals
103 iter 3 energy = -55.4526875628 delta = 1.62202e-08
104
105 HOMO is 4 A' = -0.343041
106 LUMO is 5 A' = 0.628812
107
108 total scf energy = -55.4526875628
109
110 SCF::compute: gradient accuracy = 1.0000000e-06
111
112 Total Gradient:
113 1 N 0.0080159508 -0.0326375788 0.0000000000
114 2 H 0.0021291352 0.0098660014 -0.0075437008
115 3 H 0.0021291352 0.0098660014 0.0075437008
116 4 H -0.0122742213 0.0129055760 -0.0000000000
117Value of the MolecularEnergy: -55.4526875628
118
119
120 Gradient of the MolecularEnergy:
121 1 -0.0131122517
122 2 -0.0053565064
123 3 -0.0189194187
124 4 -0.0000623521
125
126 Function Parameters:
127 value_accuracy = 1.260480e-09 (1.000000e-08) (computed)
128 gradient_accuracy = 1.260480e-07 (1.000000e-06) (computed)
129 hessian_accuracy = 0.000000e+00 (1.000000e-04)
130
131 Molecular Coordinates:
132 IntMolecularCoor Parameters:
133 update_bmat = no
134 scale_bonds = 1.0000000000
135 scale_bends = 1.0000000000
136 scale_tors = 1.0000000000
137 scale_outs = 1.0000000000
138 symmetry_tolerance = 1.000000e-05
139 simple_tolerance = 1.000000e-03
140 coordinate_tolerance = 1.000000e-07
141 have_fixed_values = 0
142 max_update_steps = 100
143 max_update_disp = 0.500000
144 have_fixed_values = 0
145
146 Molecular formula: H3N
147 molecule<Molecule>: (
148 symmetry = cs
149 unit = "angstrom"
150 { n atoms geometry }={
151 1 N [ 0.0000000000 0.2523658570 0.0000000000]
152 2 H [ -0.4861505130 -0.0841219570 0.8247168660]
153 3 H [ -0.4861505130 -0.0841219570 -0.8247168660]
154 4 H [ 0.9523010250 -0.0841219570 0.0000000000]
155 }
156 )
157 Atomic Masses:
158 14.00307 1.00783 1.00783 1.00783
159
160 Bonds:
161 STRE s1 1.01475 1 2 N-H
162 STRE s2 1.01475 1 3 N-H
163 STRE s3 1.01000 1 4 N-H
164 Bends:
165 BEND b1 108.72635 2 1 3 H-N-H
166 BEND b2 109.95245 2 1 4 H-N-H
167 BEND b3 109.95245 3 1 4 H-N-H
168 Out of Plane:
169 OUT o1 54.75160 2 1 3 4 H-N-H-H
170 OUT o2 -54.75160 3 1 2 4 H-N-H-H
171 OUT o3 54.14939 4 1 2 3 H-N-H-H
172
173 SymmMolecularCoor Parameters:
174 change_coordinates = no
175 transform_hessian = yes
176 max_kappa2 = 10.000000
177
178 GaussianBasisSet:
179 nbasis = 8
180 nshell = 5
181 nprim = 15
182 name = "STO-3G"
183 Natural Population Analysis:
184 n atom charge ne(S) ne(P)
185 1 N -0.472563 3.428268 4.044295
186 2 H 0.157030 0.842970
187 3 H 0.157030 0.842970
188 4 H 0.158504 0.841496
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 = 5
198 docc = [ 4 1 ]
199
200 The following keywords in "basis1_nh3scfsto3gcs.in" were ignored:
201 mpqc:mole:guess_wavefunction:multiplicity
202 mpqc:mole:multiplicity
203
204 CPU Wall
205mpqc: 0.11 0.12
206 NAO: 0.00 0.00
207 calc: 0.03 0.03
208 compute gradient: 0.01 0.02
209 nuc rep: 0.00 0.00
210 one electron gradient: 0.00 0.00
211 overlap gradient: 0.00 0.00
212 two electron gradient: 0.01 0.01
213 contribution: 0.00 0.01
214 start thread: 0.00 0.01
215 stop thread: 0.00 0.00
216 setup: 0.01 0.01
217 vector: 0.01 0.01
218 density: 0.00 0.00
219 evals: 0.00 0.00
220 extrap: 0.00 0.00
221 fock: 0.01 0.01
222 accum: 0.00 0.00
223 ao_gmat: 0.00 0.00
224 start thread: 0.00 0.00
225 stop thread: 0.00 0.00
226 init pmax: 0.00 0.00
227 local data: 0.00 0.00
228 setup: 0.01 0.00
229 sum: 0.00 0.00
230 symm: 0.00 0.00
231 input: 0.08 0.08
232 vector: 0.02 0.02
233 density: 0.00 0.00
234 evals: 0.01 0.00
235 extrap: 0.00 0.00
236 fock: 0.00 0.01
237 accum: 0.00 0.00
238 ao_gmat: 0.00 0.00
239 start thread: 0.00 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 18:47:33 2005
248
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