347 lines
13 KiB
Plaintext
347 lines
13 KiB
Plaintext
Date: 11/05/2021 17:29:05
|
|
===============
|
|
Quantum Package
|
|
===============
|
|
|
|
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
|
|
Git Date : Fri Apr 23 23:57:13 2021 +0200
|
|
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
|
|
EZFIO Dir : furan
|
|
|
|
|
|
Task server running : tcp://10.131.0.23:41279
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.012638 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.001050 s ] [ CPU TIME: 0.029968 s ] <<<<< ..
|
|
|
|
* mo_num 90
|
|
Read mo_coef
|
|
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.114807 s ] [ CPU TIME: 7.463998 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.115460 s ] [ CPU TIME: 7.549551 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.176837 s ] [ CPU TIME: 15.342044 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.180817 s ] [ CPU TIME: 15.847889 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.181527 s ] [ CPU TIME: 15.938983 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017086 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.321722 s ] [ CPU TIME: 32.527413 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017120 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.325262 s ] [ CPU TIME: 32.956595 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017147 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.329613 s ] [ CPU TIME: 33.455337 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017296 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.371835 s ] [ CPU TIME: 38.810527 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017296 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.416332 s ] [ CPU TIME: 44.462602 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017315 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.453730 s ] [ CPU TIME: 49.211596 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017323 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.485742 s ] [ CPU TIME: 53.279754 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.017330 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.496125 s ] [ CPU TIME: 54.598403 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 1.092041 -0.317778
|
|
C 6.000000 0.000000 -1.092041 -0.317778
|
|
C 6.000000 0.000000 0.716234 0.986050
|
|
C 6.000000 0.000000 -0.716234 0.986050
|
|
O 8.000000 0.000000 0.000000 -1.132150
|
|
H 1.000000 0.000000 2.044409 -0.813693
|
|
H 1.000000 0.000000 -2.044409 -0.813693
|
|
H 1.000000 0.000000 1.371462 1.837134
|
|
H 1.000000 0.000000 -1.371462 1.837134
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 1.0737 Angstrom
|
|
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.607275 s ] [ CPU TIME: 68.642491 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.607986 s ] [ CPU TIME: 68.737224 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.610490 s ] [ CPU TIME: 69.057687 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.612111 s ] [ CPU TIME: 69.264251 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.020256 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.683599 s ] [ CPU TIME: 78.346578 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.020256 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.685670 s ] [ CPU TIME: 78.608955 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.020256 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.686476 s ] [ CPU TIME: 78.714051 s ] <<<<< ..
|
|
|
|
AO map initialized : 10399080
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.020473 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.687630 s ] [ CPU TIME: 78.858903 s ] <<<<< ..
|
|
|
|
Providing the AO integrals
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.020473 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.688466 s ] [ CPU TIME: 78.968966 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.023293 GB ] [ VIRT MEM : 9.014023 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.828868 s ] [ CPU TIME: 92.159520 s ] <<<<< ..
|
|
|
|
Sorting the map
|
|
AO integrals provided:
|
|
Size of AO map : 64.6799888610840 MB
|
|
Number of AO integrals : 5467665
|
|
cpu time : 212.932609000000 s
|
|
wall time : 2.08683204650879 s ( x 102.036294370805 )
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.786905 s ] [ CPU TIME: 293.372349 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.787183 s ] [ CPU TIME: 293.410327 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 161.1082297632074
|
|
* mo_label Canonical
|
|
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.796227 s ] [ CPU TIME: 294.557425 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.796989 s ] [ CPU TIME: 294.654903 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: level_shift ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.797723 s ] [ CPU TIME: 294.746905 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.151119 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.801276 s ] [ CPU TIME: 295.201797 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.153660 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.830073 s ] [ CPU TIME: 298.884670 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.974913 s ] [ CPU TIME: 317.343419 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.983039 s ] [ CPU TIME: 318.376618 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.983984 s ] [ CPU TIME: 318.496979 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.003411 s ] [ CPU TIME: 320.964411 s ] <<<<< ..
|
|
|
|
Read mo_occ
|
|
|
|
.. >>>>> [ RES MEM : 0.157887 GB ] [ VIRT MEM : 9.193752 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.027160 s ] [ CPU TIME: 323.974248 s ] <<<<< ..
|
|
|
|
Energy of the guess = -228.643312574969
|
|
==== ================ ================ ================ ================
|
|
N Energy Energy diff DIIS error Level shift
|
|
==== ================ ================ ================ ================
|
|
1 -228.6433125750 -0.0000000000 0.0000006985 0.0000000000 1
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.158974 GB ] [ VIRT MEM : 9.193752 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.242960 s ] [ CPU TIME: 351.559856 s ] <<<<< ..
|
|
|
|
==== ================ ================ ================ ================
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.164562 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.788725 s ] [ CPU TIME: 393.641366 s ] <<<<< ..
|
|
|
|
MOs are now **Canonical**
|
|
|
|
Eigenvalues
|
|
-----------
|
|
|
|
======== ================
|
|
1 -20.6219783739
|
|
2 -11.2892090050
|
|
3 -11.2891636604
|
|
4 -11.2328153001
|
|
5 -11.2318723693
|
|
6 -1.4574482829
|
|
7 -1.0834871213
|
|
8 -1.0036039404
|
|
9 -0.8050607773
|
|
10 -0.7793048947
|
|
11 -0.7372160634
|
|
12 -0.6283421278
|
|
13 -0.6064455105
|
|
14 -0.5741888122
|
|
15 -0.5622007279
|
|
16 -0.5366322462
|
|
17 -0.3944127666
|
|
18 -0.3173264153
|
|
19 0.1616454283
|
|
20 0.2028008465
|
|
21 0.2259952754
|
|
22 0.2331452468
|
|
23 0.2346527109
|
|
24 0.2409073517
|
|
25 0.3379828784
|
|
26 0.3670668244
|
|
27 0.4400793683
|
|
28 0.5035353630
|
|
29 0.5796551355
|
|
30 0.6027648095
|
|
31 0.6720868401
|
|
32 0.6949258284
|
|
33 0.7033705145
|
|
34 0.7176012616
|
|
35 0.7543800849
|
|
36 0.7622870770
|
|
37 0.7651068789
|
|
38 0.7917407180
|
|
39 0.8438634093
|
|
40 0.8844205789
|
|
41 0.9187910752
|
|
42 0.9547555878
|
|
43 0.9634113893
|
|
44 1.0592166499
|
|
45 1.0743329240
|
|
46 1.1352329802
|
|
47 1.1904893243
|
|
48 1.1908922758
|
|
49 1.2129419959
|
|
50 1.2581408727
|
|
51 1.2921641829
|
|
52 1.2993997988
|
|
53 1.3116424867
|
|
54 1.3649568272
|
|
55 1.5283488187
|
|
56 1.5439841862
|
|
57 1.5691623833
|
|
58 1.5969804099
|
|
59 1.7377155850
|
|
60 1.7438095332
|
|
61 1.7443897208
|
|
62 1.7729618259
|
|
63 1.8384391734
|
|
64 1.8727558751
|
|
65 1.9574194950
|
|
66 1.9863617641
|
|
67 2.0036625749
|
|
68 2.0489212052
|
|
69 2.0703325704
|
|
70 2.1357720888
|
|
71 2.1641426101
|
|
72 2.1880644885
|
|
73 2.1914898494
|
|
74 2.2271655108
|
|
75 2.2977717279
|
|
76 2.3793500635
|
|
77 2.5107048775
|
|
78 2.5407173935
|
|
79 2.6586433913
|
|
80 2.6718877613
|
|
81 2.8267952424
|
|
82 2.9419210646
|
|
83 2.9853767105
|
|
84 3.0013525780
|
|
85 3.2421717953
|
|
86 3.2857675058
|
|
87 3.4838242786
|
|
88 3.6959298535
|
|
89 3.7700015595
|
|
90 3.8341973749
|
|
======== ================
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.170269 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.797355 s ] [ CPU TIME: 394.652502 s ] <<<<< ..
|
|
|
|
* SCF energy -228.6433125749772
|
|
|
|
.. >>>>> [ RES MEM : 0.173500 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4.312937 s ] [ CPU TIME: 434.420878 s ] <<<<< ..
|
|
|
|
Wall time: 0:00:07
|
|
|