source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_ph3scfsto3gcs.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: 7.8 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@n102
7 Start Time: Sun Jan 9 18:48:49 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): 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 Using symmetric orthogonalization.
41 n(basis): 9 3
42 Maximum orthogonalization residual = 1.97637
43 Minimum orthogonalization residual = 0.273929
44 Using guess wavefunction as starting vector
45
46 SCF::compute: energy accuracy = 1.0000000e-06
47
48 integral intermediate storage = 26045 bytes
49 integral cache = 31972707 bytes
50 nuclear repulsion energy = 18.1371373021
51
52 3634 integrals
53 iter 1 energy = -338.3388187808 delta = 6.57476e-01
54 3622 integrals
55 iter 2 energy = -338.6241201908 delta = 1.66433e-01
56 3634 integrals
57 iter 3 energy = -338.6296004108 delta = 2.56912e-02
58 3634 integrals
59 iter 4 energy = -338.6301007379 delta = 1.05465e-02
60 3634 integrals
61 iter 5 energy = -338.6301095294 delta = 1.34679e-03
62 3632 integrals
63 iter 6 energy = -338.6301096873 delta = 1.87478e-04
64 3634 integrals
65 iter 7 energy = -338.6301097181 delta = 3.97256e-06
66
67 HOMO is 7 A' = -0.273200
68 LUMO is 3 A" = 0.524454
69
70 total scf energy = -338.6301097181
71
72 docc = [ 7 2 ]
73 nbasis = 12
74
75 Molecular formula H3P
76
77 MPQC options:
78 matrixkit = <ReplSCMatrixKit>
79 filename = basis2_ph3scfsto3gcs
80 restart_file = basis2_ph3scfsto3gcs.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 = 26045 bytes
95 integral cache = 31972707 bytes
96 nuclear repulsion energy = 18.1371373021
97
98 3634 integrals
99 iter 1 energy = -338.6301097181 delta = 6.54009e-01
100 3634 integrals
101 iter 2 energy = -338.6301097181 delta = 9.06690e-09
102
103 HOMO is 7 A' = -0.273200
104 LUMO is 3 A" = 0.524454
105
106 total scf energy = -338.6301097181
107
108 SCF::compute: gradient accuracy = 1.0000000e-06
109
110 Total Gradient:
111 1 P 0.0014158550 -0.0491777123 0.0000000000
112 2 H -0.0021792698 0.0161163066 0.0034218882
113 3 H -0.0021792698 0.0161163066 -0.0034218882
114 4 H 0.0029426847 0.0169450991 -0.0000000000
115Value of the MolecularEnergy: -338.6301097181
116
117
118 Gradient of the MolecularEnergy:
119 1 -0.0286891277
120 2 -0.0011916144
121 3 0.0068462274
122 4 0.0001130058
123
124 Function Parameters:
125 value_accuracy = 4.464466e-09 (1.000000e-08) (computed)
126 gradient_accuracy = 4.464466e-07 (1.000000e-06) (computed)
127 hessian_accuracy = 0.000000e+00 (1.000000e-04)
128
129 Molecular Coordinates:
130 IntMolecularCoor Parameters:
131 update_bmat = no
132 scale_bonds = 1.0000000000
133 scale_bends = 1.0000000000
134 scale_tors = 1.0000000000
135 scale_outs = 1.0000000000
136 symmetry_tolerance = 1.000000e-05
137 simple_tolerance = 1.000000e-03
138 coordinate_tolerance = 1.000000e-07
139 have_fixed_values = 0
140 max_update_steps = 100
141 max_update_disp = 0.500000
142 have_fixed_values = 0
143
144 Molecular formula: H3P
145 molecule<Molecule>: (
146 symmetry = cs
147 unit = "angstrom"
148 { n atoms geometry }={
149 1 P [ -0.0030062008 0.4698128553 0.0000000000]
150 2 H [ -0.6149106543 -0.1558454669 1.0546274364]
151 3 H [ -0.6149106543 -0.1558454669 -1.0546274364]
152 4 H [ 1.2128275196 -0.1581219416 0.0000000000]
153 }
154 )
155 Atomic Masses:
156 30.97376 1.00783 1.00783 1.00783
157
158 Bonds:
159 STRE s1 1.37044 1 2 P-H
160 STRE s2 1.37044 1 3 P-H
161 STRE s3 1.36841 1 4 P-H
162 Bends:
163 BEND b1 100.62737 2 1 3 H-P-H
164 BEND b2 100.79065 2 1 4 H-P-H
165 BEND b3 100.79065 3 1 4 H-P-H
166 Out of Plane:
167 OUT o1 73.05249 2 1 3 4 H-P-H-H
168 OUT o2 -73.05249 3 1 2 4 H-P-H-H
169 OUT o3 72.95148 4 1 2 3 H-P-H-H
170
171 SymmMolecularCoor Parameters:
172 change_coordinates = no
173 transform_hessian = yes
174 max_kappa2 = 10.000000
175
176 GaussianBasisSet:
177 nbasis = 12
178 nshell = 6
179 nprim = 18
180 name = "STO-3G"
181 Natural Population Analysis:
182 n atom charge ne(S) ne(P)
183 1 P 0.358161 5.560846 9.080993
184 2 H -0.119354 1.119354
185 3 H -0.119354 1.119354
186 4 H -0.119452 1.119452
187
188 SCF Parameters:
189 maxiter = 40
190 density_reset_frequency = 10
191 level_shift = 0.000000
192
193 CLSCF Parameters:
194 charge = 0.0000000000
195 ndocc = 9
196 docc = [ 7 2 ]
197
198 The following keywords in "basis2_ph3scfsto3gcs.in" were ignored:
199 mpqc:mole:guess_wavefunction:multiplicity
200 mpqc:mole:multiplicity
201
202 CPU Wall
203mpqc: 0.14 0.14
204 NAO: 0.00 0.01
205 calc: 0.05 0.05
206 compute gradient: 0.03 0.03
207 nuc rep: 0.00 0.00
208 one electron gradient: 0.00 0.01
209 overlap gradient: 0.00 0.00
210 two electron gradient: 0.03 0.02
211 contribution: 0.02 0.01
212 start thread: 0.02 0.01
213 stop thread: 0.00 0.00
214 setup: 0.01 0.01
215 vector: 0.02 0.02
216 density: 0.00 0.00
217 evals: 0.00 0.00
218 extrap: 0.00 0.00
219 fock: 0.02 0.01
220 accum: 0.00 0.00
221 ao_gmat: 0.01 0.01
222 start thread: 0.01 0.01
223 stop thread: 0.00 0.00
224 init pmax: 0.00 0.00
225 local data: 0.00 0.00
226 setup: 0.01 0.00
227 sum: 0.00 0.00
228 symm: 0.00 0.00
229 input: 0.09 0.09
230 vector: 0.03 0.03
231 density: 0.00 0.00
232 evals: 0.00 0.00
233 extrap: 0.01 0.00
234 fock: 0.02 0.02
235 accum: 0.00 0.00
236 ao_gmat: 0.01 0.01
237 start thread: 0.01 0.01
238 stop thread: 0.00 0.00
239 init pmax: 0.00 0.00
240 local data: 0.00 0.00
241 setup: 0.01 0.00
242 sum: 0.00 0.00
243 symm: 0.00 0.00
244
245 End Time: Sun Jan 9 18:48:50 2005
246
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