source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_nh3scf631gsscs.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: 9.0 KB
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1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n101
7 Start Time: Sun Jan 9 18:47:16 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/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): 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 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 20487 bytes
45 integral cache = 31978937 bytes
46 nuclear repulsion energy = 11.9274502439
47
48 802 integrals
49 iter 1 energy = -55.2019607415 delta = 5.97534e-01
50 802 integrals
51 iter 2 energy = -55.4392428450 delta = 1.84249e-01
52 802 integrals
53 iter 3 energy = -55.4516791940 delta = 4.62186e-02
54 802 integrals
55 iter 4 energy = -55.4526444791 delta = 1.64315e-02
56 802 integrals
57 iter 5 energy = -55.4526850309 delta = 3.57988e-03
58 802 integrals
59 iter 6 energy = -55.4526875619 delta = 9.97984e-04
60 802 integrals
61 iter 7 energy = -55.4526875628 delta = 1.81651e-05
62
63 HOMO is 4 A' = -0.343041
64 LUMO is 5 A' = 0.628812
65
66 total scf energy = -55.4526875628
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 10
71 Using symmetric orthogonalization.
72 n(basis): 20 10
73 Maximum orthogonalization residual = 5.39672
74 Minimum orthogonalization residual = 0.0224657
75 The number of electrons in the projected density = 9.97857
76
77 docc = [ 4 1 ]
78 nbasis = 30
79
80 Molecular formula H3N
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_nh3scf631gsscs
85 restart_file = basis1_nh3scf631gsscs.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = yes
91 optimize = no
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95
96
97 SCF::compute: energy accuracy = 1.0000000e-08
98
99 integral intermediate storage = 135899 bytes
100 integral cache = 31856661 bytes
101 nuclear repulsion energy = 11.9274502439
102
103 81292 integrals
104 iter 1 energy = -56.0709723644 delta = 1.26305e-01
105 81616 integrals
106 iter 2 energy = -56.1855059478 delta = 2.44723e-02
107 81616 integrals
108 iter 3 energy = -56.1932800890 delta = 6.08202e-03
109 81288 integrals
110 iter 4 energy = -56.1944866115 delta = 2.53100e-03
111 81616 integrals
112 iter 5 energy = -56.1947052273 delta = 1.30399e-03
113 81292 integrals
114 iter 6 energy = -56.1947115684 delta = 2.65922e-04
115 81616 integrals
116 iter 7 energy = -56.1947119027 delta = 6.67679e-05
117 81535 integrals
118 iter 8 energy = -56.1947119727 delta = 4.22706e-05
119 81166 integrals
120 iter 9 energy = -56.1947119755 delta = 9.69218e-06
121 81616 integrals
122 iter 10 energy = -56.1947119756 delta = 8.88189e-07
123 81616 integrals
124 iter 11 energy = -56.1947119756 delta = 5.81587e-08
125 81616 integrals
126 iter 12 energy = -56.1947119756 delta = 1.46331e-08
127
128 HOMO is 4 A' = -0.411586
129 LUMO is 5 A' = 0.222701
130
131 total scf energy = -56.1947119756
132
133 SCF::compute: gradient accuracy = 1.0000000e-06
134
135 Total Gradient:
136 1 N 0.0061171452 0.0043283923 -0.0000000000
137 2 H -0.0088664732 -0.0021482398 0.0121381740
138 3 H -0.0088664732 -0.0021482398 -0.0121381740
139 4 H 0.0116158011 -0.0000319127 -0.0000000000
140Value of the MolecularEnergy: -56.1947119756
141
142
143 Gradient of the MolecularEnergy:
144 1 0.0009811334
145 2 -0.0041035266
146 3 0.0237363232
147 4 0.0002599439
148
149 Function Parameters:
150 value_accuracy = 6.502917e-09 (1.000000e-08) (computed)
151 gradient_accuracy = 6.502917e-07 (1.000000e-06) (computed)
152 hessian_accuracy = 0.000000e+00 (1.000000e-04)
153
154 Molecular Coordinates:
155 IntMolecularCoor Parameters:
156 update_bmat = no
157 scale_bonds = 1.0000000000
158 scale_bends = 1.0000000000
159 scale_tors = 1.0000000000
160 scale_outs = 1.0000000000
161 symmetry_tolerance = 1.000000e-05
162 simple_tolerance = 1.000000e-03
163 coordinate_tolerance = 1.000000e-07
164 have_fixed_values = 0
165 max_update_steps = 100
166 max_update_disp = 0.500000
167 have_fixed_values = 0
168
169 Molecular formula: H3N
170 molecule<Molecule>: (
171 symmetry = cs
172 unit = "angstrom"
173 { n atoms geometry }={
174 1 N [ 0.0000000000 0.2523658570 0.0000000000]
175 2 H [ -0.4861505130 -0.0841219570 0.8247168660]
176 3 H [ -0.4861505130 -0.0841219570 -0.8247168660]
177 4 H [ 0.9523010250 -0.0841219570 0.0000000000]
178 }
179 )
180 Atomic Masses:
181 14.00307 1.00783 1.00783 1.00783
182
183 Bonds:
184 STRE s1 1.01475 1 2 N-H
185 STRE s2 1.01475 1 3 N-H
186 STRE s3 1.01000 1 4 N-H
187 Bends:
188 BEND b1 108.72635 2 1 3 H-N-H
189 BEND b2 109.95245 2 1 4 H-N-H
190 BEND b3 109.95245 3 1 4 H-N-H
191 Out of Plane:
192 OUT o1 54.75160 2 1 3 4 H-N-H-H
193 OUT o2 -54.75160 3 1 2 4 H-N-H-H
194 OUT o3 54.14939 4 1 2 3 H-N-H-H
195
196 SymmMolecularCoor Parameters:
197 change_coordinates = no
198 transform_hessian = yes
199 max_kappa2 = 10.000000
200
201 GaussianBasisSet:
202 nbasis = 30
203 nshell = 13
204 nprim = 26
205 name = "6-31G**"
206 Natural Population Analysis:
207 n atom charge ne(S) ne(P) ne(D)
208 1 N -1.151320 3.500051 4.642018 0.009252
209 2 H 0.383525 0.615218 0.001257
210 3 H 0.383525 0.615218 0.001257
211 4 H 0.384270 0.614465 0.001265
212
213 SCF Parameters:
214 maxiter = 40
215 density_reset_frequency = 10
216 level_shift = 0.000000
217
218 CLSCF Parameters:
219 charge = 0.0000000000
220 ndocc = 5
221 docc = [ 4 1 ]
222
223 The following keywords in "basis1_nh3scf631gsscs.in" were ignored:
224 mpqc:mole:guess_wavefunction:multiplicity
225 mpqc:mole:multiplicity
226
227 CPU Wall
228mpqc: 0.37 0.40
229 NAO: 0.02 0.02
230 calc: 0.27 0.26
231 compute gradient: 0.12 0.11
232 nuc rep: 0.00 0.00
233 one electron gradient: 0.01 0.01
234 overlap gradient: 0.01 0.01
235 two electron gradient: 0.09 0.10
236 contribution: 0.07 0.08
237 start thread: 0.07 0.08
238 stop thread: 0.00 0.00
239 setup: 0.02 0.02
240 vector: 0.15 0.15
241 density: 0.00 0.00
242 evals: 0.01 0.01
243 extrap: 0.01 0.01
244 fock: 0.12 0.12
245 accum: 0.00 0.00
246 ao_gmat: 0.09 0.09
247 start thread: 0.09 0.09
248 stop thread: 0.00 0.00
249 init pmax: 0.00 0.00
250 local data: 0.01 0.00
251 setup: 0.01 0.01
252 sum: 0.00 0.00
253 symm: 0.01 0.02
254 input: 0.08 0.12
255 vector: 0.02 0.02
256 density: 0.00 0.00
257 evals: 0.00 0.00
258 extrap: 0.00 0.00
259 fock: 0.02 0.01
260 accum: 0.00 0.00
261 ao_gmat: 0.00 0.00
262 start thread: 0.00 0.00
263 stop thread: 0.00 0.00
264 init pmax: 0.00 0.00
265 local data: 0.01 0.00
266 setup: 0.01 0.00
267 sum: 0.00 0.00
268 symm: 0.00 0.00
269
270 End Time: Sun Jan 9 18:47:16 2005
271
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