source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_ph3scfsto3gscs.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: 8.7 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@n102
7 Start Time: Sun Jan 9 18:48:50 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-3gS.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): 9 3
33 Maximum orthogonalization residual = 1.97637
34 Minimum orthogonalization residual = 0.273929
35 docc = [ 7 2 ]
36 nbasis = 12
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 = 26045 bytes
45 integral cache = 31972707 bytes
46 nuclear repulsion energy = 18.1371373021
47
48 3634 integrals
49 iter 1 energy = -338.3388187808 delta = 6.57476e-01
50 3622 integrals
51 iter 2 energy = -338.6241201908 delta = 1.66433e-01
52 3634 integrals
53 iter 3 energy = -338.6296004108 delta = 2.56912e-02
54 3634 integrals
55 iter 4 energy = -338.6301007379 delta = 1.05465e-02
56 3634 integrals
57 iter 5 energy = -338.6301095294 delta = 1.34679e-03
58 3632 integrals
59 iter 6 energy = -338.6301096873 delta = 1.87478e-04
60 3634 integrals
61 iter 7 energy = -338.6301097181 delta = 3.97256e-06
62
63 HOMO is 7 A' = -0.273200
64 LUMO is 3 A" = 0.524454
65
66 total scf energy = -338.6301097181
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 18
71 Using symmetric orthogonalization.
72 n(basis): 12 5
73 Maximum orthogonalization residual = 1.98345
74 Minimum orthogonalization residual = 0.26482
75 The number of electrons in the projected density = 18
76
77 docc = [ 7 2 ]
78 nbasis = 17
79
80 Molecular formula H3P
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis2_ph3scfsto3gscs
85 restart_file = basis2_ph3scfsto3gscs.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 = 118148 bytes
100 integral cache = 31879404 bytes
101 nuclear repulsion energy = 18.1371373021
102
103 11629 integrals
104 iter 1 energy = -338.6301097181 delta = 4.66966e-01
105 13959 integrals
106 iter 2 energy = -338.6758221277 delta = 2.36567e-02
107 13777 integrals
108 iter 3 energy = -338.6779281440 delta = 4.98946e-03
109 13984 integrals
110 iter 4 energy = -338.6780489427 delta = 1.27652e-03
111 13750 integrals
112 iter 5 energy = -338.6780524375 delta = 2.57732e-04
113 13984 integrals
114 iter 6 energy = -338.6780524820 delta = 3.79174e-05
115 13625 integrals
116 iter 7 energy = -338.6780524793 delta = 6.00174e-06
117 13984 integrals
118 iter 8 energy = -338.6780524832 delta = 1.19073e-06
119 13984 integrals
120 iter 9 energy = -338.6780524832 delta = 5.16777e-08
121
122 HOMO is 7 A' = -0.274979
123 LUMO is 3 A" = 0.456015
124
125 total scf energy = -338.6780524832
126
127 SCF::compute: gradient accuracy = 1.0000000e-06
128
129 Total Gradient:
130 1 P 0.0013614075 -0.0540861104 0.0000000000
131 2 H -0.0032440817 0.0177595500 0.0052954763
132 3 H -0.0032440817 0.0177595500 -0.0052954763
133 4 H 0.0051267559 0.0185670103 -0.0000000000
134Value of the MolecularEnergy: -338.6780524832
135
136
137 Gradient of the MolecularEnergy:
138 1 -0.0315401763
139 2 -0.0011558849
140 3 0.0106518901
141 4 0.0001577341
142
143 Function Parameters:
144 value_accuracy = 9.042417e-09 (1.000000e-08) (computed)
145 gradient_accuracy = 9.042417e-07 (1.000000e-06) (computed)
146 hessian_accuracy = 0.000000e+00 (1.000000e-04)
147
148 Molecular Coordinates:
149 IntMolecularCoor Parameters:
150 update_bmat = no
151 scale_bonds = 1.0000000000
152 scale_bends = 1.0000000000
153 scale_tors = 1.0000000000
154 scale_outs = 1.0000000000
155 symmetry_tolerance = 1.000000e-05
156 simple_tolerance = 1.000000e-03
157 coordinate_tolerance = 1.000000e-07
158 have_fixed_values = 0
159 max_update_steps = 100
160 max_update_disp = 0.500000
161 have_fixed_values = 0
162
163 Molecular formula: H3P
164 molecule<Molecule>: (
165 symmetry = cs
166 unit = "angstrom"
167 { n atoms geometry }={
168 1 P [ -0.0030062008 0.4698128553 0.0000000000]
169 2 H [ -0.6149106543 -0.1558454669 1.0546274364]
170 3 H [ -0.6149106543 -0.1558454669 -1.0546274364]
171 4 H [ 1.2128275196 -0.1581219416 0.0000000000]
172 }
173 )
174 Atomic Masses:
175 30.97376 1.00783 1.00783 1.00783
176
177 Bonds:
178 STRE s1 1.37044 1 2 P-H
179 STRE s2 1.37044 1 3 P-H
180 STRE s3 1.36841 1 4 P-H
181 Bends:
182 BEND b1 100.62737 2 1 3 H-P-H
183 BEND b2 100.79065 2 1 4 H-P-H
184 BEND b3 100.79065 3 1 4 H-P-H
185 Out of Plane:
186 OUT o1 73.05249 2 1 3 4 H-P-H-H
187 OUT o2 -73.05249 3 1 2 4 H-P-H-H
188 OUT o3 72.95148 4 1 2 3 H-P-H-H
189
190 SymmMolecularCoor Parameters:
191 change_coordinates = no
192 transform_hessian = yes
193 max_kappa2 = 10.000000
194
195 GaussianBasisSet:
196 nbasis = 17
197 nshell = 7
198 nprim = 19
199 name = "STO-3G*"
200 Natural Population Analysis:
201 n atom charge ne(S) ne(P) ne(D)
202 1 P 0.487214 5.548234 8.927387 0.037165
203 2 H -0.162350 1.162350
204 3 H -0.162350 1.162350
205 4 H -0.162514 1.162514
206
207 SCF Parameters:
208 maxiter = 40
209 density_reset_frequency = 10
210 level_shift = 0.000000
211
212 CLSCF Parameters:
213 charge = 0.0000000000
214 ndocc = 9
215 docc = [ 7 2 ]
216
217 The following keywords in "basis2_ph3scfsto3gscs.in" were ignored:
218 mpqc:mole:guess_wavefunction:multiplicity
219 mpqc:mole:multiplicity
220
221 CPU Wall
222mpqc: 0.19 0.19
223 NAO: 0.01 0.01
224 calc: 0.09 0.09
225 compute gradient: 0.05 0.04
226 nuc rep: 0.00 0.00
227 one electron gradient: 0.00 0.01
228 overlap gradient: 0.01 0.00
229 two electron gradient: 0.04 0.03
230 contribution: 0.02 0.02
231 start thread: 0.02 0.02
232 stop thread: 0.00 0.00
233 setup: 0.02 0.02
234 vector: 0.04 0.05
235 density: 0.00 0.00
236 evals: 0.01 0.00
237 extrap: 0.00 0.00
238 fock: 0.03 0.03
239 accum: 0.00 0.00
240 ao_gmat: 0.02 0.02
241 start thread: 0.02 0.02
242 stop thread: 0.00 0.00
243 init pmax: 0.00 0.00
244 local data: 0.00 0.00
245 setup: 0.00 0.00
246 sum: 0.00 0.00
247 symm: 0.01 0.01
248 input: 0.09 0.09
249 vector: 0.03 0.03
250 density: 0.00 0.00
251 evals: 0.00 0.00
252 extrap: 0.01 0.00
253 fock: 0.02 0.02
254 accum: 0.00 0.00
255 ao_gmat: 0.01 0.01
256 start thread: 0.01 0.01
257 stop thread: 0.00 0.00
258 init pmax: 0.00 0.00
259 local data: 0.00 0.00
260 setup: 0.00 0.00
261 sum: 0.00 0.00
262 symm: 0.01 0.00
263
264 End Time: Sun Jan 9 18:48:50 2005
265
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