source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt1can.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: 7.2 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: Sat Apr 6 14:13:22 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
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/6-311PPgSS.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 HSOSSCF::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 = 1.93747
31 Minimum orthogonalization residual = 0.278081
32 docc = [ 2 0 0 1 ]
33 socc = [ 1 0 1 0 ]
34
35 HSOSSCF::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 = 6.0343091106
42
43 iter 1 energy = -38.1792911553 delta = 5.65162e-01
44 iter 2 energy = -38.4078199022 delta = 1.46736e-01
45 iter 3 energy = -38.4163894310 delta = 3.57511e-02
46 iter 4 energy = -38.4171436680 delta = 1.02895e-02
47 iter 5 energy = -38.4172227781 delta = 4.43592e-03
48 iter 6 energy = -38.4172297331 delta = 6.77638e-04
49 iter 7 energy = -38.4172305911 delta = 2.36563e-04
50 iter 8 energy = -38.4172306068 delta = 4.55043e-05
51 iter 9 energy = -38.4172306082 delta = 1.17598e-05
52 iter 10 energy = -38.4172306083 delta = 3.31045e-06
53
54 HOMO is 1 B1 = 0.003456
55 LUMO is 2 B2 = 0.699599
56
57 total scf energy = -38.4172306083
58
59 Projecting the guess density.
60
61 The number of electrons in the guess density = 8
62 Using canonical orthogonalization.
63 n(SO): 17 2 6 11
64 n(orthog SO): 11 2 5 6
65 WARNING: 12 basis functions discarded.
66 Maximum orthogonalization residual = 6.22505
67 Minimum orthogonalization residual = 0.324953
68 The number of electrons in the projected density = 7.96957
69
70 docc = [ 2 0 0 1 ]
71 socc = [ 1 0 1 0 ]
72
73 Molecular formula CH2
74
75 MPQC options:
76 matrixkit = <ReplSCMatrixKit>
77 filename = orthog_ch2scf6311ppgssc2vt1can
78 restart_file = orthog_ch2scf6311ppgssc2vt1can.ckpt
79 restart = no
80 checkpoint = no
81 savestate = no
82 do_energy = yes
83 do_gradient = yes
84 optimize = no
85 write_pdb = no
86 print_mole = yes
87 print_timings = yes
88
89 SCF::compute: energy accuracy = 1.0000000e-08
90
91 nuclear repulsion energy = 6.0343091106
92
93 iter 1 energy = -38.7409371870 delta = 5.40488e-02
94 iter 2 energy = -38.7909104393 delta = 7.62952e-03
95 iter 3 energy = -38.7950663074 delta = 1.66284e-03
96 iter 4 energy = -38.7954882302 delta = 5.98436e-04
97 iter 5 energy = -38.7955261087 delta = 2.13149e-04
98 iter 6 energy = -38.7955273445 delta = 3.66655e-05
99 iter 7 energy = -38.7955274642 delta = 1.03546e-05
100 iter 8 energy = -38.7955274740 delta = 2.69715e-06
101 iter 9 energy = -38.7955274753 delta = 9.54387e-07
102 iter 10 energy = -38.7955274753 delta = 2.48648e-07
103 iter 11 energy = -38.7955274753 delta = 8.91209e-08
104 iter 12 energy = -38.7955274753 delta = 4.58670e-08
105 iter 13 energy = -38.7955274753 delta = 1.70783e-08
106
107 HOMO is 1 B1 = -0.121904
108 LUMO is 4 A1 = 0.108669
109
110 total scf energy = -38.7955274753
111
112 SCF::compute: gradient accuracy = 1.0000000e-06
113
114 Total Gradient:
115 1 C 0.0000000000 -0.0000000000 -0.1191240710
116 2 H -0.0000000000 0.0187802097 0.0595620355
117 3 H -0.0000000000 -0.0187802097 0.0595620355
118
119 Value of the MolecularEnergy: -38.7955274753
120
121
122 Gradient of the MolecularEnergy:
123 1 0.0996449473
124 2 -0.0262841352
125
126 Function Parameters:
127 value_accuracy = 2.811814e-09 (1.000000e-08) (computed)
128 gradient_accuracy = 2.811814e-07 (1.000000e-06) (computed)
129 hessian_accuracy = 0.000000e+00 (1.000000e-04)
130
131 Molecular Coordinates:
132 IntMolecularCoor Parameters:
133 update_bmat = no
134 scale_bonds = 1.0000000000
135 scale_bends = 1.0000000000
136 scale_tors = 1.0000000000
137 scale_outs = 1.0000000000
138 symmetry_tolerance = 1.000000e-05
139 simple_tolerance = 1.000000e-03
140 coordinate_tolerance = 1.000000e-07
141 have_fixed_values = 0
142 max_update_steps = 100
143 max_update_disp = 0.500000
144 have_fixed_values = 0
145
146 Molecular formula: CH2
147 molecule<Molecule>: (
148 symmetry = c2v
149 unit = "angstrom"
150 { n atoms geometry }={
151 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
152 2 H [ -0.0000000000 0.8600000000 0.6000000000]
153 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
154 }
155 )
156 Atomic Masses:
157 12.00000 1.00783 1.00783
158
159 Bonds:
160 STRE s1 1.10887 1 2 C-H
161 STRE s2 1.10887 1 3 C-H
162 Bends:
163 BEND b1 101.71203 2 1 3 H-C-H
164
165 SymmMolecularCoor Parameters:
166 change_coordinates = no
167 transform_hessian = yes
168 max_kappa2 = 10.000000
169
170 GaussianBasisSet:
171 nbasis = 36
172 nshell = 16
173 nprim = 27
174 name = "6-311++G**"
175 Natural Population Analysis:
176 n atom charge ne(S) ne(P) ne(D)
177 1 C -0.144126 3.191504 2.946709 0.005913
178 2 H 0.072063 0.924263 0.003674
179 3 H 0.072063 0.924263 0.003674
180
181 SCF Parameters:
182 maxiter = 100
183 density_reset_frequency = 10
184 level_shift = 0.250000
185
186 HSOSSCF Parameters:
187 charge = 0.0000000000
188 ndocc = 3
189 nsocc = 2
190 docc = [ 2 0 0 1 ]
191 socc = [ 1 0 1 0 ]
192
193 CPU Wall
194mpqc: 1.29 1.32
195 NAO: 0.04 0.04
196 calc: 1.00 1.03
197 compute gradient: 0.33 0.36
198 nuc rep: 0.00 0.00
199 one electron gradient: 0.03 0.04
200 overlap gradient: 0.02 0.01
201 two electron gradient: 0.28 0.31
202 vector: 0.67 0.67
203 density: 0.00 0.01
204 evals: 0.03 0.02
205 extrap: 0.03 0.03
206 fock: 0.59 0.59
207 start thread: 0.29 0.28
208 stop thread: 0.00 0.02
209 input: 0.24 0.25
210 vector: 0.09 0.09
211 density: 0.00 0.00
212 evals: 0.01 0.01
213 extrap: 0.01 0.01
214 fock: 0.07 0.05
215 start thread: 0.00 0.00
216 stop thread: 0.00 0.00
217
218 End Time: Sat Apr 6 14:13:24 2002
219
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