CBD/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.cis.out

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2021-04-14 11:41:05 +02:00
Date: 16/02/2021 08:44:28
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D2h
Task server running : tcp://172.28.0.188:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041491 s ] [ CPU TIME: 0.029516 s ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064812 s ] [ CPU TIME: 0.030070 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082107 s ] [ CPU TIME: 0.454340 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097920 s ] [ CPU TIME: 1.322334 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.098494 s ] [ CPU TIME: 1.354402 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101059 s ] [ CPU TIME: 1.496016 s ] <<<<< ..
* mo_num 276
Read mo_coef
* N_int 5
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024323 GB ] [ VIRT MEM : 4.928967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.317051 s ] [ CPU TIME: 8.276153 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024323 GB ] [ VIRT MEM : 4.928967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.317664 s ] [ CPU TIME: 8.319747 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.031914 GB ] [ VIRT MEM : 4.936424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.328644 s ] [ CPU TIME: 9.063467 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.031914 GB ] [ VIRT MEM : 4.936424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.330437 s ] [ CPU TIME: 9.189162 s ] <<<<< ..
MO map initialized: 730632651
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.037411 GB ] [ VIRT MEM : 4.951641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.380182 s ] [ CPU TIME: 12.684854 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.046913 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.413348 s ] [ CPU TIME: 14.946025 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.046970 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.442160 s ] [ CPU TIME: 16.938192 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.046986 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.449901 s ] [ CPU TIME: 17.311268 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.047104 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.457512 s ] [ CPU TIME: 17.678290 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.047352 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.469015 s ] [ CPU TIME: 18.457871 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.047352 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.469684 s ] [ CPU TIME: 18.504708 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.048824 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.708811 s ] [ CPU TIME: 32.576436 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.049038 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.711899 s ] [ CPU TIME: 32.780059 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.049057 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.714806 s ] [ CPU TIME: 32.970537 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.049061 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.717362 s ] [ CPU TIME: 33.138280 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 -0.782486 -0.672080 0.000000
C 6.000000 0.782486 -0.672080 0.000000
C 6.000000 -0.782486 0.672080 0.000000
C 6.000000 0.782486 0.672080 0.000000
H 1.000000 -1.542278 -1.434041 0.000000
H 1.000000 1.542278 -1.434041 0.000000
H 1.000000 -1.542278 1.434041 0.000000
H 1.000000 1.542278 1.434041 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 7839.16673469543 MB
Number of AO integrals : 649659961
cpu time : 7977.23774600000 s
wall time : 128.007268905640 s ( x 62.3186309199395 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.649635 GB ] [ VIRT MEM : 13.273758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.479792 s ] [ CPU TIME: 7995.826140 s ] <<<<< ..
Buffers : 527.9827 MB / core
26.25000 % in 158.370445013046 s 13915.8908691406 MB
42.50000 % in 234.008701086044 s 13933.1428947449 MB
55.62500 % in 336.009046077728 s 13933.0872192383 MB
84.37500 % in 424.373447179794 s 13932.3256721497 MB
Molecular integrals provided:
Size of MO map 13932.0269241333 MB
Number of MO integrals: 730284255
cpu time : 31089.9172760000 s
wall time : 470.107495069504 s ( x 66.1336345454425 )
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 26.950268 GB ] [ VIRT MEM : 33.636166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.476575 s ] [ CPU TIME: 39181.086576 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 26.950268 GB ] [ VIRT MEM : 33.636166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.511275 s ] [ CPU TIME: 39181.087510 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 26.951420 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.555813 s ] [ CPU TIME: 39183.927924 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 26.951420 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.556764 s ] [ CPU TIME: 39183.991021 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.588369 s ] [ CPU TIME: 39186.093609 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.601615 s ] [ CPU TIME: 39186.991741 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.699406 s ] [ CPU TIME: 39193.781429 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.700983 s ] [ CPU TIME: 39193.891180 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.701963 s ] [ CPU TIME: 39193.959493 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.702249 s ] [ CPU TIME: 39193.979393 s ] <<<<< ..
* Nuclear repulsion energy 98.83857163661575
.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.702534 s ] [ CPU TIME: 39193.999560 s ] <<<<< ..
* Energy of state 1 -153.6941567232938
* S^2 of state 1 0.000000000000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.703764 s ] [ CPU TIME: 39194.084084 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 272
Active MOs:
5 6 7 8 9 10
11 12 13 14 15 16
17 18 19 20 21 22
23 24 25 26 27 28
29 30 31 32 33 34
35 36 37 38 39 40
41 42 43 44 45 46
47 48 49 50 51 52
53 54 55 56 57 58
59 60 61 62 63 64
65 66 67 68 69 70
71 72 73 74 75 76
77 78 79 80 81 82
83 84 85 86 87 88
89 90 91 92 93 94
95 96 97 98 99 100
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128 129 130
131 132 133 134 135 136
137 138 139 140 141 142
143 144 145 146 147 148
149 150 151 152 153 154
155 156 157 158 159 160
161 162 163 164 165 166
167 168 169 170 171 172
173 174 175 176 177 178
179 180 181 182 183 184
185 186 187 188 189 190
191 192 193 194 195 196
197 198 199 200 201 202
203 204 205 206 207 208
209 210 211 212 213 214
215 216 217 218 219 220
221 222 223 224 225 226
227 228 229 230 231 232
233 234 235 236 237 238
239 240 241 242 243 244
245 246 247 248 249 250
251 252 253 254 255 256
257 258 259 260 261 262
263 264 265 266 267 268
269 270 271 272 273 274
275 276
* Number of inactive MOs 0
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 26.959106 GB ] [ VIRT MEM : 33.709843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.750775 s ] [ CPU TIME: 39197.328453 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 26.959610 GB ] [ VIRT MEM : 33.717300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.752663 s ] [ CPU TIME: 39197.460287 s ] <<<<< ..
* Number of occupation patterns 2621
.. >>>>> [ RES MEM : 26.967503 GB ] [ VIRT MEM : 33.732216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.768849 s ] [ CPU TIME: 39198.581193 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.967503 GB ] [ VIRT MEM : 33.732216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.770408 s ] [ CPU TIME: 39198.689938 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 26.967503 GB ] [ VIRT MEM : 33.732220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.771613 s ] [ CPU TIME: 39198.763924 s ] <<<<< ..
* Number of unique beta determinants 2621
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 26.967976 GB ] [ VIRT MEM : 33.739689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.777371 s ] [ CPU TIME: 39199.133482 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of unique alpha determinants 2621
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 26.968479 GB ] [ VIRT MEM : 33.747158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.788160 s ] [ CPU TIME: 39199.878961 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.968479 GB ] [ VIRT MEM : 33.747158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 617.788443 s ] [ CPU TIME: 39199.900039 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 5241
* Number of threads for diagonalization 72
* Memory(Gb) 0.1903770118951797E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6941573141 0.000000 0.271E-02 -153.6162935421 0.999996 0.131E+02
2 -153.6970974917 0.000000 0.115E-03 -153.5724479633 0.002069 0.273E+00
3 -153.6972968761 0.000000 0.303E-04 -153.5960876110 0.000103 0.998E-02
4 -153.6973460489 0.000000 0.105E-04 -153.5989485017 0.000020 0.776E-03
5 -153.6973671885 0.000000 0.330E-05 -153.5994996379 0.000027 0.126E-02
6 -153.6973743686 0.000000 0.141E-05 -153.5997902082 0.000012 0.459E-03
7 -153.6973775099 0.000000 0.573E-06 -153.5999321252 0.000002 0.655E-04
8 -153.6973789618 0.000000 0.337E-06 -153.5999933541 0.000001 0.187E-04
9 -153.6973797134 0.000000 0.195E-06 -153.6000243364 0.000001 0.147E-04
10 -153.6973801442 0.000000 0.115E-06 -153.6000390132 0.000000 0.638E-05
11 -153.6973804038 0.000000 0.700E-07 -153.6000468305 0.000000 0.398E-05
12 -153.6973805553 0.000000 0.351E-07 -153.6000510338 0.000000 0.284E-05
13 -153.6973806231 0.000000 0.146E-07 -153.6000536953 0.000000 0.907E-06
14 -153.6973806472 0.000000 0.572E-08 -153.6000550423 0.000000 0.283E-06
1 -153.6973806472 0.000000 0.572E-08 -153.6000550423 0.000000 0.283E-06
2 -153.6973806547 0.000000 0.246E-08 -153.6000554760 0.000000 0.153E-06
3 -153.6973806600 0.000000 0.135E-08 -153.6000557315 0.000000 0.225E-06
4 -153.6973806626 0.000000 0.589E-09 -153.6000558737 0.000000 0.306E-06
5 -153.6973806637 0.000000 0.254E-09 -153.6000559531 0.000000 0.243E-06
6 -153.6973806642 0.000000 0.115E-09 -153.6000559995 0.000000 0.976E-07
7 -153.6973806644 0.000000 0.439E-10 -153.6000560241 0.000000 0.115E-07
8 -153.6973806645 0.000000 0.173E-10 -153.6000560374 0.000000 0.148E-07
9 -153.6973806645 0.000000 0.644E-11 -153.6000560455 0.000000 0.257E-07
10 -153.6973806645 0.000000 0.339E-11 -153.6000560488 0.000000 0.101E-07
11 -153.6973806645 0.000000 0.162E-11 -153.6000560504 0.000000 0.222E-08
12 -153.6973806645 0.000000 0.823E-12 -153.6000560512 0.000000 0.997E-09
13 -153.6973806645 0.000000 0.981E-12 -153.6000560515 0.000000 0.177E-08
14 -153.6973806645 0.000000 0.695E-12 -153.6000560516 0.000000 0.364E-09
1 -153.6973806645 0.000000 0.695E-12 -153.6000560516 0.000000 0.364E-09
2 -153.6973806645 0.000000 0.959E-13 -153.6000560516 0.000000 0.278E-09
3 -153.6973806645 0.000000 0.101E-12 -153.6000560517 0.000000 0.206E-09
4 -153.6973806645 0.000000 0.540E-13 -153.6000560517 0.000000 0.153E-09
5 -153.6973806645 0.000000 0.105E-13 -153.6000560517 0.000000 0.278E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 26.972095 GB ] [ VIRT MEM : 33.896557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 649.598288 s ] [ CPU TIME: 41483.817315 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.972095 GB ] [ VIRT MEM : 33.896557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 649.598616 s ] [ CPU TIME: 41483.842188 s ] <<<<< ..
* Energy of state 1 -153.6973806645139
* S^2 of state 1 0.6804789449840233E-13
* Energy of state 2 -153.6000560516768
* S^2 of state 2 0.2354068065260307E-09
N_det = 5241
******************************
Energies of the states:
1 -153.697380664514
2 -153.600056051677
******************************
Excitation energies
2 9.732461283709881E-002
* Saved determinants 5241
Wall time: 0:10:55