source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt0sym.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 14:13:21 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 symmetric orthogonalization.
63 n(SO): 17 2 6 11
64 Maximum orthogonalization residual = 6.22505
65 Minimum orthogonalization residual = 0.00429792
66 The number of electrons in the projected density = 7.99685
67
68 docc = [ 2 0 0 1 ]
69 socc = [ 1 0 1 0 ]
70
71 Molecular formula CH2
72
73 MPQC options:
74 matrixkit = <ReplSCMatrixKit>
75 filename = orthog_ch2scf6311ppgssc2vt0sym
76 restart_file = orthog_ch2scf6311ppgssc2vt0sym.ckpt
77 restart = no
78 checkpoint = no
79 savestate = no
80 do_energy = yes
81 do_gradient = yes
82 optimize = no
83 write_pdb = no
84 print_mole = yes
85 print_timings = yes
86
87 SCF::compute: energy accuracy = 1.0000000e-08
88
89 nuclear repulsion energy = 6.0343091106
90
91 iter 1 energy = -38.8398822700 delta = 6.04468e-02
92 iter 2 energy = -38.9066718860 delta = 1.37403e-02
93 iter 3 energy = -38.9116810426 delta = 2.87260e-03
94 iter 4 energy = -38.9123295344 delta = 9.20194e-04
95 iter 5 energy = -38.9124918499 delta = 5.53707e-04
96 iter 6 energy = -38.9125063157 delta = 2.09056e-04
97 iter 7 energy = -38.9125071355 delta = 7.05150e-05
98 iter 8 energy = -38.9125071952 delta = 2.51840e-05
99 iter 9 energy = -38.9125072059 delta = 6.97317e-06
100 iter 10 energy = -38.9125072071 delta = 3.40597e-06
101 iter 11 energy = -38.9125072074 delta = 1.17635e-06
102 iter 12 energy = -38.9125072075 delta = 6.35537e-07
103 iter 13 energy = -38.9125072075 delta = 2.25244e-07
104 iter 14 energy = -38.9125072075 delta = 6.03063e-08
105 iter 15 energy = -38.9125072075 delta = 3.13348e-08
106
107 HOMO is 1 B1 = -0.110722
108 LUMO is 4 A1 = 0.046998
109
110 total scf energy = -38.9125072075
111
112 SCF::compute: gradient accuracy = 1.0000000e-06
113
114 Total Gradient:
115 1 C 0.0000000000 -0.0000000000 -0.0732911893
116 2 H -0.0000000000 -0.0081867386 0.0366455946
117 3 H -0.0000000000 0.0081867386 0.0366455946
118
119 Value of the MolecularEnergy: -38.9125072075
120
121
122 Gradient of the MolecularEnergy:
123 1 0.0553255968
124 2 -0.0495628379
125
126 Function Parameters:
127 value_accuracy = 8.184634e-09 (1.000000e-08) (computed)
128 gradient_accuracy = 8.184634e-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 -0.139816 3.281385 2.852656 0.005775
178 2 H 0.069908 0.928864 0.001228
179 3 H 0.069908 0.928864 0.001228
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: 1.40 1.42
195 NAO: 0.04 0.04
196 calc: 1.12 1.13
197 compute gradient: 0.32 0.36
198 nuc rep: 0.00 0.00
199 one electron gradient: 0.04 0.04
200 overlap gradient: 0.01 0.01
201 two electron gradient: 0.27 0.31
202 vector: 0.79 0.77
203 density: 0.00 0.01
204 evals: 0.05 0.03
205 extrap: 0.02 0.04
206 fock: 0.69 0.67
207 start thread: 0.34 0.31
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: 0.06 0.05
215 start thread: 0.00 0.00
216 stop thread: 0.00 0.00
217
218 End Time: Sat Apr 6 14:13:22 2002
219
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