source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm3_hcn_c2v_scfsto3gauto.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
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1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sun Apr 7 06:10:22 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14 Molecule: setting point group to c2v
15
16 IntCoorGen: generated 4 coordinates.
17 Forming optimization coordinates:
18 SymmMolecularCoor::form_variable_coordinates()
19 expected 3 coordinates
20 found 2 variable coordinates
21 found 0 constant coordinates
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
24
25 CLSCF::init: total charge = 0
26
27 Starting from core Hamiltonian guess
28
29 Using symmetric orthogonalization.
30 n(SO): 7 0 2 2
31 Maximum orthogonalization residual = 1.93971
32 Minimum orthogonalization residual = 0.168353
33 docc = [ 5 0 1 1 ]
34 nbasis = 11
35
36 CLSCF::init: total charge = 0
37
38 Using symmetric orthogonalization.
39 n(SO): 7 0 2 2
40 Maximum orthogonalization residual = 1.93971
41 Minimum orthogonalization residual = 0.168353
42 Using guess wavefunction as starting vector
43
44 SCF::compute: energy accuracy = 1.0000000e-06
45
46 integral intermediate storage = 40974 bytes
47 integral cache = 31957970 bytes
48 nuclear repulsion energy = 23.3830919937
49
50 3399 integrals
51 iter 1 energy = -91.5329597750 delta = 5.30509e-01
52 3393 integrals
53 iter 2 energy = -91.6402471689 delta = 1.34878e-01
54 3457 integrals
55 iter 3 energy = -91.6551010971 delta = 6.32255e-02
56 3398 integrals
57 iter 4 energy = -91.6725859134 delta = 3.12740e-02
58 3471 integrals
59 iter 5 energy = -91.6726718254 delta = 3.97302e-03
60 3398 integrals
61 iter 6 energy = -91.6726890225 delta = 1.55223e-03
62 3476 integrals
63 iter 7 energy = -91.6726891764 delta = 8.34061e-05
64 3398 integrals
65 iter 8 energy = -91.6726891772 delta = 8.40145e-06
66
67 HOMO is 1 B1 = -0.426894
68 LUMO is 2 B1 = 0.337219
69
70 total scf energy = -91.6726891772
71
72 docc = [ 5 0 1 1 ]
73 nbasis = 11
74
75 Molecular formula CHN
76
77 MPQC options:
78 matrixkit = <ReplSCMatrixKit>
79 filename = symm3_hcn_c2v_scfsto3gauto
80 restart_file = symm3_hcn_c2v_scfsto3gauto.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 SCF::compute: energy accuracy = 1.0000000e-08
92
93 integral intermediate storage = 40974 bytes
94 integral cache = 31957970 bytes
95 nuclear repulsion energy = 23.3830919937
96
97 3399 integrals
98 iter 1 energy = -91.6726809748 delta = 5.50125e-01
99 3476 integrals
100 iter 2 energy = -91.6726891769 delta = 5.28875e-06
101 3398 integrals
102 iter 3 energy = -91.6726891769 delta = 2.35613e-06
103 3398 integrals
104 iter 4 energy = -91.6726891769 delta = 8.08157e-07
105 3398 integrals
106 iter 5 energy = -91.6726891769 delta = 5.73035e-07
107 3477 integrals
108 iter 6 energy = -91.6726891774 delta = 2.87494e-07
109 3448 integrals
110 iter 7 energy = -91.6726891774 delta = 1.34851e-06
111
112 HOMO is 1 B2 = -0.426894
113 LUMO is 2 B1 = 0.337219
114
115 total scf energy = -91.6726891774
116
117 SCF::compute: gradient accuracy = 1.0000000e-06
118
119 Total Gradient:
120 1 H 0.0000000000 0.0000000000 -0.0073483021
121 2 C 0.0000000000 0.0000000000 -0.0795219328
122 3 N 0.0000000000 0.0000000000 0.0868702349
123
124 Value of the MolecularEnergy: -91.6726891774
125
126
127 Gradient of the MolecularEnergy:
128 1 0.0562304979
129 2 0.0666225664
130
131 Function Parameters:
132 value_accuracy = 4.933434e-09 (1.000000e-08) (computed)
133 gradient_accuracy = 4.933434e-07 (1.000000e-06) (computed)
134 hessian_accuracy = 0.000000e+00 (1.000000e-04)
135
136 Molecular Coordinates:
137 IntMolecularCoor Parameters:
138 update_bmat = no
139 scale_bonds = 1.0000000000
140 scale_bends = 1.0000000000
141 scale_tors = 1.0000000000
142 scale_outs = 1.0000000000
143 symmetry_tolerance = 1.000000e-05
144 simple_tolerance = 1.000000e-03
145 coordinate_tolerance = 1.000000e-07
146 have_fixed_values = 0
147 max_update_steps = 100
148 max_update_disp = 0.500000
149 have_fixed_values = 0
150
151 Molecular formula: CHN
152 molecule<Molecule>: (
153 symmetry = c2v
154 unit = "angstrom"
155 { n atoms geometry }={
156 1 H [ 0.0000000000 0.0000000000 -1.6514624973]
157 2 C [ 0.0000000000 0.0000000000 -0.5725651754]
158 3 N [ 0.0000000000 0.0000000000 0.6095209774]
159 }
160 )
161 Atomic Masses:
162 1.00783 12.00000 14.00307
163
164 Bonds:
165 STRE s1 1.07890 1 2 H-C
166 STRE s2 1.18209 2 3 C-N
167 Bends:
168 LINIP b1 0.00000 1 2 3 H-C-N
169 LINOP b2 0.00000 1 2 3 H-C-N
170
171 SymmMolecularCoor Parameters:
172 change_coordinates = no
173 transform_hessian = yes
174 max_kappa2 = 10.000000
175
176 GaussianBasisSet:
177 nbasis = 11
178 nshell = 5
179 nprim = 15
180 name = "STO-3G"
181 Natural Population Analysis:
182 n atom charge ne(S) ne(P)
183 1 H 0.102768 0.897232
184 2 C 0.034748 3.099435 2.865816
185 3 N -0.137517 3.721594 3.415923
186
187 SCF Parameters:
188 maxiter = 40
189 density_reset_frequency = 10
190 level_shift = 0.000000
191
192 CLSCF Parameters:
193 charge = 0.0000000000
194 ndocc = 7
195 docc = [ 5 0 1 1 ]
196
197 The following keywords in "symm3_hcn_c2v_scfsto3gauto.in" were ignored:
198 mpqc:mole:guess_wavefunction:multiplicity
199 mpqc:mole:multiplicity
200
201 CPU Wall
202mpqc: 0.38 0.42
203 NAO: 0.01 0.01
204 calc: 0.15 0.18
205 compute gradient: 0.10 0.11
206 nuc rep: 0.00 0.00
207 one electron gradient: 0.01 0.01
208 overlap gradient: 0.01 0.01
209 two electron gradient: 0.08 0.09
210 contribution: 0.02 0.04
211 start thread: 0.02 0.02
212 stop thread: 0.00 0.02
213 setup: 0.06 0.05
214 vector: 0.05 0.07
215 density: 0.00 0.00
216 evals: 0.00 0.00
217 extrap: 0.02 0.01
218 fock: 0.01 0.04
219 accum: 0.00 0.00
220 ao_gmat: 0.00 0.02
221 start thread: 0.00 0.01
222 stop thread: 0.00 0.00
223 init pmax: 0.00 0.00
224 local data: 0.00 0.00
225 setup: 0.01 0.01
226 sum: 0.00 0.00
227 symm: 0.00 0.01
228 input: 0.21 0.22
229 vector: 0.06 0.08
230 density: 0.01 0.00
231 evals: 0.00 0.00
232 extrap: 0.00 0.01
233 fock: 0.05 0.05
234 accum: 0.00 0.00
235 ao_gmat: 0.01 0.02
236 start thread: 0.01 0.01
237 stop thread: 0.00 0.01
238 init pmax: 0.00 0.00
239 local data: 0.00 0.00
240 setup: 0.03 0.01
241 sum: 0.00 0.00
242 symm: 0.01 0.02
243
244 End Time: Sun Apr 7 06:10:22 2002
245
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