Ec/imidazole/cc-pvdz/imidazole.scf.out

346 lines
13 KiB
Plaintext
Raw Normal View History

2020-10-28 11:47:46 +01:00
Date: 28/10/2020 11:08:52
===============
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 : imidazole
Task server running : tcp://172.28.0.238:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059150 s ] [ CPU TIME: 0.037130 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082756 s ] [ CPU TIME: 0.038228 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097852 s ] [ CPU TIME: 0.039136 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101523 s ] [ CPU TIME: 0.040414 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102132 s ] [ CPU TIME: 0.040847 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.010788 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.146327 s ] [ CPU TIME: 1.281475 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.172181 s ] [ CPU TIME: 2.696152 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011074 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.175954 s ] [ CPU TIME: 2.916949 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.179332 s ] [ CPU TIME: 3.123654 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011246 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.183813 s ] [ CPU TIME: 3.409153 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011246 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.193645 s ] [ CPU TIME: 4.046619 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.011269 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.197468 s ] [ CPU TIME: 4.293948 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.011284 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.200891 s ] [ CPU TIME: 4.515547 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.203618 s ] [ CPU TIME: 4.692507 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.207823 s ] [ CPU TIME: 4.974093 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.214460 s ] [ CPU TIME: 5.412670 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.216110 s ] [ CPU TIME: 5.524320 s ] <<<<< ..
* mo_num 90
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.287195 s ] [ CPU TIME: 10.326712 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.287983 s ] [ CPU TIME: 10.380054 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.288749 s ] [ CPU TIME: 10.432164 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.300410 s ] [ CPU TIME: 11.222652 s ] <<<<< ..
AO map initialized : 10399080
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015297 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.303095 s ] [ CPU TIME: 11.404489 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.015297 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.304018 s ] [ CPU TIME: 11.467187 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5515596
cpu time : 250.300397000000 s
wall time : 3.94872379302979 s ( x 63.3876690595138 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.115082 GB ] [ VIRT MEM : 5.244865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.292505 s ] [ CPU TIME: 264.543528 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.117779 GB ] [ VIRT MEM : 5.359585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.297774 s ] [ CPU TIME: 264.908371 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.117779 GB ] [ VIRT MEM : 5.359585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.298273 s ] [ CPU TIME: 264.944165 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.125767 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.406118 s ] [ CPU TIME: 272.135807 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.125767 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.406460 s ] [ CPU TIME: 272.160499 s ] <<<<< ..
* Nuclear repulsion energy 163.5043497210638
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.127621 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.445530 s ] [ CPU TIME: 274.926974 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.127632 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.448035 s ] [ CPU TIME: 275.104168 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.449603 s ] [ CPU TIME: 275.215043 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.450375 s ] [ CPU TIME: 275.269004 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.451102 s ] [ CPU TIME: 275.319806 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.361797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.451497 s ] [ CPU TIME: 275.347620 s ] <<<<< ..
Energy of the guess = -214.066550607744
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -224.1831594583 -10.1166088505 0.3186189952 0.0000000000 1
2 -224.6926751164 -0.5095156582 0.1816726888 0.0000000000 2
3 -224.8297482840 -0.1370731676 0.0245593291 0.0000000000 3
4 -224.8345732374 -0.0048249534 0.0093354763 0.0000000000 4
5 -224.8351489910 -0.0005757537 0.0056265898 0.0000000000 5
6 -224.8353072906 -0.0001582995 0.0025781603 0.0000000000 6
7 -224.8353481578 -0.0000408672 0.0009814212 0.0000000000 7
8 -224.8353555268 -0.0000073690 0.0003121344 0.0000000000 8
9 -224.8353560994 -0.0000005726 0.0003161278 0.0000000000 9
10 -224.8353561192 -0.0000000198 0.0003749936 0.0000000000 10
11 -224.8353566313 -0.0000005121 0.0003741129 0.5000000000 0
12 -224.8353566756 -0.0000000443 0.0000701403 0.2500000000 1
13 -224.8353566955 -0.0000000198 0.0000539163 0.1250000000 0
14 -224.8353567059 -0.0000000104 0.0000364502 0.0625000000 1
15 -224.8353567111 -0.0000000052 0.0000226403 0.0312500000 0
16 -224.8353567134 -0.0000000023 0.0000132689 0.0156250000 1
17 -224.8353567148 -0.0000000014 0.0000016197 0.0078125000 2
18 -224.8353567148 -0.0000000000 0.0000004129 0.0039062500 3
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.130669 GB ] [ VIRT MEM : 5.361797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.946143 s ] [ CPU TIME: 443.104703 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.6218096591
2 -15.5413841544
3 -11.2956911875
4 -11.2616042887
5 -11.2416877121
6 -1.3387985275
7 -1.1631384202
8 -1.0050567007
9 -0.8252417406
10 -0.7960701326
11 -0.7553131414
12 -0.6044511928
13 -0.5984608858
14 -0.5935801293
15 -0.5651932229
16 -0.4306514226
17 -0.3930533257
18 -0.3166815424
19 0.1723745930
20 0.1837592604
21 0.2224237020
22 0.2287636106
23 0.2366888005
24 0.2455990133
25 0.3739213882
26 0.3935779417
27 0.4476710018
28 0.4626310817
29 0.5948660714
30 0.6245036543
31 0.6771922988
32 0.6815812035
33 0.7161793594
34 0.7273528781
35 0.7676243433
36 0.7925098661
37 0.8182374320
38 0.8323356407
39 0.9090677898
40 0.9349015980
41 0.9561172830
42 1.0044111309
43 1.0433693399
44 1.0781228359
45 1.0990846469
46 1.1058249974
47 1.1470092827
48 1.1679633528
49 1.1907460699
50 1.2908929299
51 1.3211206511
52 1.3255136551
53 1.3615969580
54 1.4125882740
55 1.4550731498
56 1.4755693802
57 1.5611993195
58 1.6863999134
59 1.7439493819
60 1.7821958486
61 1.8059380625
62 1.8224969620
63 1.8711358685
64 1.9104529563
65 1.9543592530
66 1.9596592847
67 2.0578038908
68 2.0762927358
69 2.1014408880
70 2.1415577851
71 2.1748603472
72 2.2120503877
73 2.2584985414
74 2.4085321565
75 2.4154683174
76 2.4753417316
77 2.5809321730
78 2.6087989264
79 2.6571173418
80 2.7503060389
81 2.7754123322
82 2.7824040762
83 2.8612642393
84 2.9267739386
85 3.0350457549
86 3.0568215335
87 3.1332785813
88 3.2077484591
89 3.5289870121
90 3.7995277541
======== ================
.. >>>>> [ RES MEM : 0.130928 GB ] [ VIRT MEM : 5.500519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.952051 s ] [ CPU TIME: 443.515256 s ] <<<<< ..
* SCF energy -224.8353567148030
.. >>>>> [ RES MEM : 0.130993 GB ] [ VIRT MEM : 5.500519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.200843 s ] [ CPU TIME: 458.967823 s ] <<<<< ..
Wall time: 0:00:10