source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt1gs.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: 9.1 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: Sat Apr 6 14:13:56 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 Gram-Schmidt orthogonalization.
63 n(SO): 17 2 6 11
64 n(orthog SO): 15 2 6 9
65 WARNING: 4 basis functions discarded.
66 Maximum orthogonalization residual = 1
67 Minimum orthogonalization residual = 0.099075
68 The number of electrons in the projected density = 7.99508
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_ch2zapt2v2lb006311ppgssc2vt1gs
78 restart_file = orthog_ch2zapt2v2lb006311ppgssc2vt1gs.ckpt
79 restart = no
80 checkpoint = no
81 savestate = no
82 do_energy = yes
83 do_gradient = no
84 optimize = no
85 write_pdb = no
86 print_mole = yes
87 print_timings = yes
88 Just entered OPT2 program (opt2v2lb)
89 nproc = 1
90 Distribution of basis functions between nodes:
91 36
92 New distribution of basis functions between nodes:
93 36
94 Computed batchsize: 5
95 npass rest nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
96 1 0 36 16 5 3 2 29 0 0
97 Using 32000000 bytes of memory
98 Memory allocated: 32000000
99 Memory used : 188844.000000
100
101 SCF::compute: energy accuracy = 1.0000000e-08
102
103 nuclear repulsion energy = 6.0343091106
104
105 iter 1 energy = -38.8396852755 delta = 6.04486e-02
106 iter 2 energy = -38.9047809135 delta = 1.22524e-02
107 iter 3 energy = -38.9100036096 delta = 3.01342e-03
108 iter 4 energy = -38.9107000631 delta = 1.00368e-03
109 iter 5 energy = -38.9108513856 delta = 5.53078e-04
110 iter 6 energy = -38.9108635224 delta = 1.76285e-04
111 iter 7 energy = -38.9108640924 delta = 4.03978e-05
112 iter 8 energy = -38.9108641394 delta = 1.15517e-05
113 iter 9 energy = -38.9108641434 delta = 4.45898e-06
114 iter 10 energy = -38.9108641441 delta = 1.83746e-06
115 iter 11 energy = -38.9108641442 delta = 7.04321e-07
116 iter 12 energy = -38.9108641442 delta = 2.79947e-07
117 iter 13 energy = -38.9108641442 delta = 1.17988e-07
118 iter 14 energy = -38.9108641442 delta = 6.32883e-08
119 iter 15 energy = -38.9108641442 delta = 2.57268e-08
120 iter 16 energy = -38.9108641442 delta = 1.17685e-08
121
122 HOMO is 1 B1 = -0.108610
123 LUMO is 4 A1 = 0.097413
124
125 total scf energy = -38.9108641442
126 Number of shell quartets for which AO integrals would
127 have been computed without bounds checking: 36992
128 Number of shell quartets for which AO integrals
129 were computed: 34816
130 ROHF energy [au]: -38.910864144179
131 OPT1 energy [au]: -39.038993320369
132 OPT2 second order correction [au]: -0.121220427554
133 OPT2 energy [au]: -39.032084571733
134 ZAPT2 correlation energy [au]: -0.119783231888
135 ZAPT2 energy [au]: -39.030647376067
136
137 Value of the MolecularEnergy: -39.0306473761
138
139 MBPT2:
140 Function Parameters:
141 value_accuracy = 5.553751e-07 (1.000000e-06) (computed)
142 gradient_accuracy = 0.000000e+00 (1.000000e-06)
143 hessian_accuracy = 0.000000e+00 (1.000000e-04)
144
145 Molecular Coordinates:
146 IntMolecularCoor Parameters:
147 update_bmat = no
148 scale_bonds = 1
149 scale_bends = 1
150 scale_tors = 1
151 scale_outs = 1
152 symmetry_tolerance = 1.000000e-05
153 simple_tolerance = 1.000000e-03
154 coordinate_tolerance = 1.000000e-07
155 have_fixed_values = 0
156 max_update_steps = 100
157 max_update_disp = 0.500000
158 have_fixed_values = 0
159
160 Molecular formula: CH2
161 molecule<Molecule>: (
162 symmetry = c2v
163 unit = "angstrom"
164 { n atoms geometry }={
165 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
166 2 H [ -0.0000000000 0.8600000000 0.6000000000]
167 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
168 }
169 )
170 Atomic Masses:
171 12.00000 1.00783 1.00783
172
173 Bonds:
174 STRE s1 1.10887 1 2 C-H
175 STRE s2 1.10887 1 3 C-H
176 Bends:
177 BEND b1 101.71203 2 1 3 H-C-H
178
179 SymmMolecularCoor Parameters:
180 change_coordinates = no
181 transform_hessian = yes
182 max_kappa2 = 10.000000
183
184 GaussianBasisSet:
185 nbasis = 36
186 nshell = 16
187 nprim = 27
188 name = "6-311++G**"
189 Reference Wavefunction:
190 Function Parameters:
191 value_accuracy = 5.553751e-09 (1.000000e-08) (computed)
192 gradient_accuracy = 0.000000e+00 (1.000000e-06)
193 hessian_accuracy = 0.000000e+00 (1.000000e-04)
194
195 Molecule:
196 Molecular formula: CH2
197 molecule<Molecule>: (
198 symmetry = c2v
199 unit = "angstrom"
200 { n atoms geometry }={
201 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
202 2 H [ -0.0000000000 0.8600000000 0.6000000000]
203 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
204 }
205 )
206 Atomic Masses:
207 12.00000 1.00783 1.00783
208
209 GaussianBasisSet:
210 nbasis = 36
211 nshell = 16
212 nprim = 27
213 name = "6-311++G**"
214 SCF Parameters:
215 maxiter = 100
216 density_reset_frequency = 10
217 level_shift = 0.250000
218
219 HSOSSCF Parameters:
220 charge = 0
221 ndocc = 3
222 nsocc = 2
223 docc = [ 2 0 0 1 ]
224 socc = [ 1 0 1 0 ]
225
226
227 CPU Wall
228mpqc: 2.27 2.24
229 calc: 2.02 1.98
230 4. quart. tr.: 0.00 0.00
231 RS loop: 1.15 1.15
232 2. quart. tr.: 0.05 0.06
233 3. quart. tr.: 0.01 0.01
234 PQ loop: 1.08 1.07
235 1. quart. tr.: 0.25 0.27
236 erep: 0.65 0.69
237 bzerofast trans_int1: 0.00 0.01
238 bzerofast trans_int2: 0.00 0.00
239 compute ecorr: 0.00 0.00
240 global sum mo_int_do_so_vir: 0.00 0.00
241 global sum socc_sum: 0.00 0.00
242 global sum trans_int4: 0.00 0.00
243 vector: 0.85 0.81
244 density: 0.01 0.01
245 evals: 0.02 0.02
246 extrap: 0.07 0.04
247 fock: 0.70 0.70
248 start thread: 0.35 0.32
249 stop thread: 0.00 0.01
250 input: 0.24 0.25
251 vector: 0.08 0.09
252 density: 0.01 0.00
253 evals: 0.02 0.01
254 extrap: 0.00 0.01
255 fock: 0.05 0.05
256 start thread: 0.00 0.00
257 stop thread: 0.00 0.00
258
259 End Time: Sat Apr 6 14:13:59 2002
260
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