source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt1gs.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: 9.1 KB
Line 
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 14:13:43 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_ch2zapt2v2006311ppgssc2vt1gs
78 restart_file = orthog_ch2zapt2v2006311ppgssc2vt1gs.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 (opt2_v2)
89 Distribution of basis functions between nodes:
90 36
91 nproc nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
92 1 36 16 5 3 2 29 0 0
93 Memory available per node: 32000000 Bytes
94 Total memory used per node: 95468 Bytes
95 Memory required for one pass: 95468 Bytes
96 Minimum memory required: 49036 Bytes
97 Batch size: 5
98 npass = 1 rest = 0
99
100 SCF::compute: energy accuracy = 1.0000000e-08
101
102 nuclear repulsion energy = 6.0343091106
103
104 iter 1 energy = -38.8396852755 delta = 6.04486e-02
105 iter 2 energy = -38.9047809135 delta = 1.22524e-02
106 iter 3 energy = -38.9100036096 delta = 3.01342e-03
107 iter 4 energy = -38.9107000631 delta = 1.00368e-03
108 iter 5 energy = -38.9108513856 delta = 5.53078e-04
109 iter 6 energy = -38.9108635224 delta = 1.76285e-04
110 iter 7 energy = -38.9108640924 delta = 4.03978e-05
111 iter 8 energy = -38.9108641394 delta = 1.15517e-05
112 iter 9 energy = -38.9108641434 delta = 4.45898e-06
113 iter 10 energy = -38.9108641441 delta = 1.83746e-06
114 iter 11 energy = -38.9108641442 delta = 7.04321e-07
115 iter 12 energy = -38.9108641442 delta = 2.79947e-07
116 iter 13 energy = -38.9108641442 delta = 1.17988e-07
117 iter 14 energy = -38.9108641442 delta = 6.32883e-08
118 iter 15 energy = -38.9108641442 delta = 2.57268e-08
119 iter 16 energy = -38.9108641442 delta = 1.17685e-08
120
121 HOMO is 1 B1 = -0.108610
122 LUMO is 4 A1 = 0.097413
123
124 total scf energy = -38.9108641442
125 Number of shell quartets for which AO integrals would
126 have been computed without bounds checking: 36992
127 Number of shell quartets for which AO integrals
128 were computed: 34816
129 ROHF energy [au]: -38.910864144179
130 OPT1 energy [au]: -39.038993320369
131 OPT2 second order correction [au]: -0.121220427554
132 OPT2 energy [au]: -39.032084571733
133 ZAPT2 correlation energy [au]: -0.119783231888
134 ZAPT2 energy [au]: -39.030647376067
135
136 Value of the MolecularEnergy: -39.0306473761
137
138 MBPT2:
139 Function Parameters:
140 value_accuracy = 5.553751e-07 (1.000000e-06) (computed)
141 gradient_accuracy = 0.000000e+00 (1.000000e-06)
142 hessian_accuracy = 0.000000e+00 (1.000000e-04)
143
144 Molecular Coordinates:
145 IntMolecularCoor Parameters:
146 update_bmat = no
147 scale_bonds = 1
148 scale_bends = 1
149 scale_tors = 1
150 scale_outs = 1
151 symmetry_tolerance = 1.000000e-05
152 simple_tolerance = 1.000000e-03
153 coordinate_tolerance = 1.000000e-07
154 have_fixed_values = 0
155 max_update_steps = 100
156 max_update_disp = 0.500000
157 have_fixed_values = 0
158
159 Molecular formula: CH2
160 molecule<Molecule>: (
161 symmetry = c2v
162 unit = "angstrom"
163 { n atoms geometry }={
164 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
165 2 H [ -0.0000000000 0.8600000000 0.6000000000]
166 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
167 }
168 )
169 Atomic Masses:
170 12.00000 1.00783 1.00783
171
172 Bonds:
173 STRE s1 1.10887 1 2 C-H
174 STRE s2 1.10887 1 3 C-H
175 Bends:
176 BEND b1 101.71203 2 1 3 H-C-H
177
178 SymmMolecularCoor Parameters:
179 change_coordinates = no
180 transform_hessian = yes
181 max_kappa2 = 10.000000
182
183 GaussianBasisSet:
184 nbasis = 36
185 nshell = 16
186 nprim = 27
187 name = "6-311++G**"
188 Reference Wavefunction:
189 Function Parameters:
190 value_accuracy = 5.553751e-09 (1.000000e-08) (computed)
191 gradient_accuracy = 0.000000e+00 (1.000000e-06)
192 hessian_accuracy = 0.000000e+00 (1.000000e-04)
193
194 Molecule:
195 Molecular formula: CH2
196 molecule<Molecule>: (
197 symmetry = c2v
198 unit = "angstrom"
199 { n atoms geometry }={
200 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
201 2 H [ -0.0000000000 0.8600000000 0.6000000000]
202 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
203 }
204 )
205 Atomic Masses:
206 12.00000 1.00783 1.00783
207
208 GaussianBasisSet:
209 nbasis = 36
210 nshell = 16
211 nprim = 27
212 name = "6-311++G**"
213 SCF Parameters:
214 maxiter = 100
215 density_reset_frequency = 10
216 level_shift = 0.250000
217
218 HSOSSCF Parameters:
219 charge = 0
220 ndocc = 3
221 nsocc = 2
222 docc = [ 2 0 0 1 ]
223 socc = [ 1 0 1 0 ]
224
225
226 CPU Wall
227mpqc: 2.06 2.10
228 calc: 1.80 1.85
229 4. quart. tr.: 0.00 0.00
230 RS loop: 1.02 1.02
231 2. quart. tr.: 0.09 0.06
232 3. quart. tr.: 0.01 0.01
233 PQ loop: 0.91 0.94
234 1. quart. tr.: 0.15 0.14
235 erep: 0.68 0.68
236 bzerofast trans_int1: 0.01 0.00
237 bzerofast trans_int2: 0.00 0.00
238 compute ecorr: 0.00 0.00
239 global sum mo_int_do_so_vir: 0.00 0.00
240 global sum socc_sum: 0.00 0.00
241 global sum trans_int4: 0.00 0.00
242 vector: 0.76 0.81
243 density: 0.00 0.01
244 evals: 0.01 0.03
245 extrap: 0.07 0.04
246 fock: 0.64 0.70
247 start thread: 0.29 0.32
248 stop thread: 0.00 0.01
249 input: 0.25 0.25
250 vector: 0.08 0.09
251 density: 0.01 0.00
252 evals: 0.00 0.01
253 extrap: 0.00 0.01
254 fock: 0.07 0.06
255 start thread: 0.00 0.00
256 stop thread: 0.00 0.00
257
258 End Time: Sat Apr 6 14:13:45 2002
259
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