source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_ch2uhf6311gssc2v.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: 7.6 KB
RevLine 
[0b990d]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 06:18:00 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
15 IntCoorGen: generated 3 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 3 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 USCF::init: total charge = 0
25
26 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 0 1 2
30 Maximum orthogonalization residual = 1.94235
31 Minimum orthogonalization residual = 0.275215
32 alpha = [ 3 0 1 1 ]
33 beta = [ 2 0 0 1 ]
34
35 USCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 nuclear repulsion energy = 6.0605491858
42
43 iter 1 energy = -38.1820699187 delta = 5.64824e-01
44 iter 2 energy = -38.4003011385 delta = 1.24674e-01
45 iter 3 energy = -38.4180544451 delta = 4.28738e-02
46 iter 4 energy = -38.4207818964 delta = 1.77645e-02
47 iter 5 energy = -38.4210039537 delta = 4.15403e-03
48 iter 6 energy = -38.4210309242 delta = 1.17802e-03
49 iter 7 energy = -38.4210325834 delta = 2.78023e-04
50 iter 8 energy = -38.4210326590 delta = 6.34829e-05
51 iter 9 energy = -38.4210326633 delta = 1.34588e-05
52 iter 10 energy = -38.4210326648 delta = 5.94892e-06
53 iter 11 energy = -38.4210326652 delta = 3.49557e-06
54
55 <S^2>exact = 2.000000
56 <S^2> = 2.004930
57
58 total scf energy = -38.4210326652
59
60 Projecting the guess density.
61
62 The number of electrons in the guess density = 5
63 Using symmetric orthogonalization.
64 n(SO): 14 2 5 9
65 Maximum orthogonalization residual = 4.53967
66 Minimum orthogonalization residual = 0.0225907
67 The number of electrons in the projected density = 4.99687
68
69 Projecting the guess density.
70
71 The number of electrons in the guess density = 3
72 The number of electrons in the projected density = 2.99893
73
74 alpha = [ 3 0 1 1 ]
75 beta = [ 2 0 0 1 ]
76
77 Molecular formula CH2
78
79 MPQC options:
80 matrixkit = <ReplSCMatrixKit>
81 filename = uscf_ch2uhf6311gssc2v
82 restart_file = uscf_ch2uhf6311gssc2v.ckpt
83 restart = no
84 checkpoint = no
85 savestate = no
86 do_energy = yes
87 do_gradient = yes
88 optimize = no
89 write_pdb = no
90 print_mole = yes
91 print_timings = yes
92
93 SCF::compute: energy accuracy = 1.0000000e-08
94
95 nuclear repulsion energy = 6.0605491858
96
97 iter 1 energy = -38.8416449102 delta = 7.15245e-02
98 iter 2 energy = -38.9052377135 delta = 1.28891e-02
99 iter 3 energy = -38.9137984705 delta = 4.68809e-03
100 iter 4 energy = -38.9158161956 delta = 2.37386e-03
101 iter 5 energy = -38.9162523520 delta = 1.14588e-03
102 iter 6 energy = -38.9163146659 delta = 4.22393e-04
103 iter 7 energy = -38.9163259670 delta = 1.67816e-04
104 iter 8 energy = -38.9163280103 delta = 5.12865e-05
105 iter 9 energy = -38.9163284951 delta = 1.68281e-05
106 iter 10 energy = -38.9163286745 delta = 1.01725e-05
107 iter 11 energy = -38.9163286825 delta = 7.45963e-06
108 iter 12 energy = -38.9163286853 delta = 1.76114e-06
109 iter 13 energy = -38.9163286853 delta = 5.04698e-07
110 iter 14 energy = -38.9163286853 delta = 2.70289e-07
111 iter 15 energy = -38.9163286861 delta = 5.52618e-07
112 iter 16 energy = -38.9163286863 delta = 4.21174e-07
113 iter 17 energy = -38.9163286863 delta = 2.15410e-07
114 iter 18 energy = -38.9163286863 delta = 9.00776e-08
115 iter 19 energy = -38.9163286863 delta = 2.47094e-08
116
117 <S^2>exact = 2.000000
118 <S^2> = 2.005842
119
120 total scf energy = -38.9163286863
121
122 SCF::compute: gradient accuracy = 1.0000000e-06
123
124 Total Gradient:
125 1 C 0.0000000000 -0.0000000000 -0.0697591562
126 2 H -0.0000000000 -0.0108178568 0.0348795781
127 3 H -0.0000000000 0.0108178568 0.0348795781
128
129 Value of the MolecularEnergy: -38.9163286863
130
131
132 Gradient of the MolecularEnergy:
133 1 0.0517776062
134 2 -0.0518576476
135
136 Function Parameters:
137 value_accuracy = 8.741260e-09 (1.000000e-08) (computed)
138 gradient_accuracy = 8.741260e-07 (1.000000e-06) (computed)
139 hessian_accuracy = 0.000000e+00 (1.000000e-04)
140
141 Molecular Coordinates:
142 IntMolecularCoor Parameters:
143 update_bmat = no
144 scale_bonds = 1.0000000000
145 scale_bends = 1.0000000000
146 scale_tors = 1.0000000000
147 scale_outs = 1.0000000000
148 symmetry_tolerance = 1.000000e-05
149 simple_tolerance = 1.000000e-03
150 coordinate_tolerance = 1.000000e-07
151 have_fixed_values = 0
152 max_update_steps = 100
153 max_update_disp = 0.500000
154 have_fixed_values = 0
155
156 Molecular formula: CH2
157 molecule<Molecule>: (
158 symmetry = c2v
159 unit = "angstrom"
160 { n atoms geometry }={
161 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
162 2 H [ -0.0000000000 0.8570000000 0.5960000000]
163 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
164 }
165 )
166 Atomic Masses:
167 12.00000 1.00783 1.00783
168
169 Bonds:
170 STRE s1 1.10402 1 2 C-H
171 STRE s2 1.10402 1 3 C-H
172 Bends:
173 BEND b1 101.83746 2 1 3 H-C-H
174
175 SymmMolecularCoor Parameters:
176 change_coordinates = no
177 transform_hessian = yes
178 max_kappa2 = 10.000000
179
180 GaussianBasisSet:
181 nbasis = 30
182 nshell = 13
183 nprim = 24
184 name = "6-311G**"
185 Natural Population Analysis:
186 n atom charge ne(S) ne(P) ne(D)
187 1 C -0.134290 3.265034 2.862939 0.006316
188 2 H 0.067145 0.931594 0.001261
189 3 H 0.067145 0.931594 0.001261
190
191 SCF Parameters:
192 maxiter = 100
193 density_reset_frequency = 10
194 level_shift = 0.250000
195
196 UnrestrictedSCF Parameters:
197 charge = 0.0000000000
198 nalpha = 5
199 nbeta = 3
200 alpha = [ 3 0 1 1 ]
201 beta = [ 2 0 0 1 ]
202
203 CPU Wall
204mpqc: 1.17 1.27
205 NAO: 0.03 0.03
206 calc: 0.86 0.94
207 compute gradient: 0.24 0.26
208 nuc rep: 0.00 0.00
209 one electron gradient: 0.03 0.03
210 overlap gradient: 0.02 0.01
211 two electron gradient: 0.19 0.22
212 vector: 0.62 0.69
213 density: 0.01 0.01
214 evals: 0.06 0.04
215 extrap: 0.04 0.05
216 fock: 0.49 0.56
217 start thread: 0.16 0.21
218 stop thread: 0.00 0.01
219 input: 0.28 0.29
220 vector: 0.09 0.10
221 density: 0.00 0.01
222 evals: 0.02 0.01
223 extrap: 0.01 0.02
224 fock: 0.06 0.06
225 start thread: 0.00 0.00
226 stop thread: 0.00 0.00
227
228 End Time: Sun Apr 7 06:18:01 2002
229
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