source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_ph3scf431gcs.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
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n97
7 Start Time: Sun Jan 9 18:48:10 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/4-31g.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): 14 5
73 Maximum orthogonalization residual = 3.44594
74 Minimum orthogonalization residual = 0.0441062
75 The number of electrons in the projected density = 17.9606
76
77 docc = [ 7 2 ]
78 nbasis = 19
79
80 Molecular formula H3P
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis2_ph3scf431gcs
85 restart_file = basis2_ph3scf431gcs.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 = 40223 bytes
100 integral cache = 31956737 bytes
101 nuclear repulsion energy = 18.1371373021
102
103 16653 integrals
104 iter 1 energy = -341.8443756254 delta = 3.80839e-01
105 16666 integrals
106 iter 2 energy = -342.0115679291 delta = 6.00420e-02
107 16625 integrals
108 iter 3 energy = -342.0164966415 delta = 9.24441e-03
109 16666 integrals
110 iter 4 energy = -342.0167609387 delta = 2.80305e-03
111 16602 integrals
112 iter 5 energy = -342.0167761725 delta = 8.19284e-04
113 16666 integrals
114 iter 6 energy = -342.0167762885 delta = 8.57380e-05
115 16597 integrals
116 iter 7 energy = -342.0167762959 delta = 1.57384e-05
117 16666 integrals
118 iter 8 energy = -342.0167762917 delta = 5.60526e-06
119 16580 integrals
120 iter 9 energy = -342.0167762923 delta = 1.05327e-06
121 16666 integrals
122 iter 10 energy = -342.0167762917 delta = 1.46598e-07
123
124 HOMO is 7 A' = -0.363475
125 LUMO is 3 A" = 0.216161
126
127 total scf energy = -342.0167762917
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 P 0.0009131464 -0.0502167284 0.0000000000
133 2 H 0.0084949756 0.0165349499 -0.0149116581
134 3 H 0.0084949756 0.0165349499 0.0149116581
135 4 H -0.0179030976 0.0171468287 -0.0000000000
136Value of the MolecularEnergy: -342.0167762917
137
138
139 Gradient of the MolecularEnergy:
140 1 -0.0294420873
141 2 -0.0007649548
142 3 -0.0297858711
143 4 -0.0000494512
144
145 Function Parameters:
146 value_accuracy = 9.504686e-09 (1.000000e-08) (computed)
147 gradient_accuracy = 9.504686e-07 (1.000000e-06) (computed)
148 hessian_accuracy = 0.000000e+00 (1.000000e-04)
149
150 Molecular Coordinates:
151 IntMolecularCoor Parameters:
152 update_bmat = no
153 scale_bonds = 1.0000000000
154 scale_bends = 1.0000000000
155 scale_tors = 1.0000000000
156 scale_outs = 1.0000000000
157 symmetry_tolerance = 1.000000e-05
158 simple_tolerance = 1.000000e-03
159 coordinate_tolerance = 1.000000e-07
160 have_fixed_values = 0
161 max_update_steps = 100
162 max_update_disp = 0.500000
163 have_fixed_values = 0
164
165 Molecular formula: H3P
166 molecule<Molecule>: (
167 symmetry = cs
168 unit = "angstrom"
169 { n atoms geometry }={
170 1 P [ -0.0030062008 0.4698128553 0.0000000000]
171 2 H [ -0.6149106543 -0.1558454669 1.0546274364]
172 3 H [ -0.6149106543 -0.1558454669 -1.0546274364]
173 4 H [ 1.2128275196 -0.1581219416 0.0000000000]
174 }
175 )
176 Atomic Masses:
177 30.97376 1.00783 1.00783 1.00783
178
179 Bonds:
180 STRE s1 1.37044 1 2 P-H
181 STRE s2 1.37044 1 3 P-H
182 STRE s3 1.36841 1 4 P-H
183 Bends:
184 BEND b1 100.62737 2 1 3 H-P-H
185 BEND b2 100.79065 2 1 4 H-P-H
186 BEND b3 100.79065 3 1 4 H-P-H
187 Out of Plane:
188 OUT o1 73.05249 2 1 3 4 H-P-H-H
189 OUT o2 -73.05249 3 1 2 4 H-P-H-H
190 OUT o3 72.95148 4 1 2 3 H-P-H-H
191
192 SymmMolecularCoor Parameters:
193 change_coordinates = no
194 transform_hessian = yes
195 max_kappa2 = 10.000000
196
197 GaussianBasisSet:
198 nbasis = 19
199 nshell = 10
200 nprim = 24
201 name = "4-31G"
202 Natural Population Analysis:
203 n atom charge ne(S) ne(P)
204 1 P -0.004899 5.485784 9.519116
205 2 H 0.001628 0.998372
206 3 H 0.001628 0.998372
207 4 H 0.001644 0.998356
208
209 SCF Parameters:
210 maxiter = 40
211 density_reset_frequency = 10
212 level_shift = 0.000000
213
214 CLSCF Parameters:
215 charge = 0.0000000000
216 ndocc = 9
217 docc = [ 7 2 ]
218
219 The following keywords in "basis2_ph3scf431gcs.in" were ignored:
220 mpqc:mole:guess_wavefunction:multiplicity
221 mpqc:mole:multiplicity
222
223 CPU Wall
224mpqc: 0.25 0.25
225 NAO: 0.01 0.01
226 calc: 0.15 0.14
227 compute gradient: 0.07 0.07
228 nuc rep: 0.00 0.00
229 one electron gradient: 0.01 0.01
230 overlap gradient: 0.00 0.00
231 two electron gradient: 0.06 0.06
232 contribution: 0.04 0.04
233 start thread: 0.04 0.04
234 stop thread: 0.00 0.00
235 setup: 0.02 0.02
236 vector: 0.08 0.07
237 density: 0.00 0.00
238 evals: 0.00 0.00
239 extrap: 0.00 0.01
240 fock: 0.07 0.06
241 accum: 0.00 0.00
242 ao_gmat: 0.07 0.04
243 start thread: 0.07 0.04
244 stop thread: 0.00 0.00
245 init pmax: 0.00 0.00
246 local data: 0.00 0.00
247 setup: 0.00 0.01
248 sum: 0.00 0.00
249 symm: 0.00 0.01
250 input: 0.09 0.09
251 vector: 0.02 0.03
252 density: 0.00 0.00
253 evals: 0.00 0.00
254 extrap: 0.00 0.00
255 fock: 0.01 0.02
256 accum: 0.00 0.00
257 ao_gmat: 0.01 0.01
258 start thread: 0.01 0.01
259 stop thread: 0.00 0.00
260 init pmax: 0.00 0.00
261 local data: 0.00 0.00
262 setup: 0.00 0.00
263 sum: 0.00 0.00
264 symm: 0.00 0.00
265
266 End Time: Sun Jan 9 18:48:10 2005
267
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