Ec/benzene/cc-pvdz/benzene.scf.out
2020-10-26 21:58:41 +01:00

377 lines
14 KiB
Plaintext

Date: 24/10/2020 12:23:12
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : benzene
Task server running : tcp://172.28.1.114:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001409 s ] [ CPU TIME: 0.058004 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.007694 s ] [ CPU TIME: 0.059073 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010442 s ] [ CPU TIME: 0.059968 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014102 s ] [ CPU TIME: 0.060996 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014750 s ] [ CPU TIME: 0.061437 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019196 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.033845 s ] [ CPU TIME: 0.254660 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.066590 s ] [ CPU TIME: 1.923303 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019531 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072583 s ] [ CPU TIME: 2.258527 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077032 s ] [ CPU TIME: 2.541641 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082919 s ] [ CPU TIME: 2.929823 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.086590 s ] [ CPU TIME: 3.178169 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.089409 s ] [ CPU TIME: 3.368715 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.093143 s ] [ CPU TIME: 3.621025 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096259 s ] [ CPU TIME: 3.829816 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.736881 0.000000
C 6.000000 -0.638158 0.368441 0.000000
C 6.000000 -0.638158 -0.368441 0.000000
C 6.000000 0.000000 -0.736881 0.000000
C 6.000000 0.638158 -0.368441 0.000000
C 6.000000 0.638158 0.368441 0.000000
H 1.000000 -1.133348 0.654339 0.000000
H 1.000000 -1.133348 -0.654339 0.000000
H 1.000000 0.000000 -1.308677 0.000000
H 1.000000 1.133348 -0.654339 0.000000
H 1.000000 1.133348 0.654339 0.000000
H 1.000000 0.000000 1.308677 0.000000
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102383 s ] [ CPU TIME: 4.244930 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.019978 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113130 s ] [ CPU TIME: 4.981688 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.020222 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114672 s ] [ CPU TIME: 5.087527 s ] <<<<< ..
* mo_num 114
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.314050 s ] [ CPU TIME: 18.867438 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.314769 s ] [ CPU TIME: 18.893600 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.315480 s ] [ CPU TIME: 18.918728 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.332291 s ] [ CPU TIME: 19.506612 s ] <<<<< ..
AO map initialized : 26357430
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.025963 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.345306 s ] [ CPU TIME: 20.388168 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.025963 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.364298 s ] [ CPU TIME: 21.733939 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 163.234077453613 MB
Number of AO integrals : 13834782
cpu time : 606.321816000000 s
wall time : 9.52039003372192 s ( x 63.6866571487474 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.216824 GB ] [ VIRT MEM : 5.423626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.939236 s ] [ CPU TIME: 631.924453 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.221405 GB ] [ VIRT MEM : 5.534389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.945548 s ] [ CPU TIME: 632.369080 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.221405 GB ] [ VIRT MEM : 5.534389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.946102 s ] [ CPU TIME: 632.408949 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.224789 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.084802 s ] [ CPU TIME: 641.686417 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.224789 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.085165 s ] [ CPU TIME: 641.712806 s ] <<<<< ..
* Nuclear repulsion energy 385.2770194060182
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.229774 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.139508 s ] [ CPU TIME: 645.615162 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.142720 s ] [ CPU TIME: 645.845812 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.143885 s ] [ CPU TIME: 645.929229 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.144666 s ] [ CPU TIME: 645.985114 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.145449 s ] [ CPU TIME: 646.040970 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.537800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.145897 s ] [ CPU TIME: 646.073261 s ] <<<<< ..
Energy of the guess = -169.607777753711
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -205.4391137371 -35.8313359834 1.6720632000 0.0000000000 1
2 -212.8579474673 -7.4188337302 2.1497697013 0.5000000000 0
3 -216.6878991617 -3.8299516944 0.1867916370 0.2500000000 1
4 -216.7865754263 -0.0986762646 0.0632050369 0.1250000000 0
5 -216.8036943752 -0.0171189489 0.0257425206 0.0625000000 1
6 -216.8064964890 -0.0028021138 0.0103567325 0.0312500000 0
7 -216.8069385297 -0.0004420407 0.0047705390 0.0156250000 1
8 -216.8070082276 -0.0000696978 0.0019596585 0.0078125000 0
9 -216.8070196499 -0.0000114224 0.0007604243 0.0039062500 1
10 -216.8070216392 -0.0000019892 0.0003536426 0.0019531250 0
11 -216.8070220227 -0.0000003835 0.0001560544 0.0009765625 1
12 -216.8070221070 -0.0000000843 0.0000946533 0.0004882812 0
13 -216.8070221281 -0.0000000212 0.0000509439 0.0002441406 1
14 -216.8070221341 -0.0000000059 0.0000301666 0.0001220703 0
15 -216.8070221358 -0.0000000018 0.0000169218 0.0000610352 1
16 -216.8070221365 -0.0000000007 0.0000071597 0.0000305176 2
17 -216.8070221273 0.0000000092 0.0000603926 0.0000610352 0
18 -216.8070221336 -0.0000000063 0.0000332995 0.0000305176 1
19 -216.8070221357 -0.0000000020 0.0000189919 0.0000152588 0
20 -216.8070221363 -0.0000000007 0.0000108975 0.0000076294 1
21 -216.8070221366 -0.0000000002 0.0000062264 0.0000038147 0
22 -216.8070221366 -0.0000000001 0.0000035671 0.0000019073 1
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.232967 GB ] [ VIRT MEM : 5.545757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.485385 s ] [ CPU TIME: 993.663252 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.3670721412
2 -11.2968284999
3 -11.2968284950
4 -11.1552563805
5 -11.1552563664
6 -11.0839473897
7 -1.8189853769
8 -1.2506958957
9 -1.1860151465
10 -1.1860151458
11 -1.1291554942
12 -0.9821667239
13 -0.9821667155
14 -0.9095044914
15 -0.6021162889
16 -0.6021162849
17 -0.5614766878
18 -0.5614766846
19 -0.5035140455
20 -0.3154147456
21 -0.3154147396
22 0.1916076151
23 0.2093712730
24 0.2093712796
25 0.2741392699
26 0.2741392793
27 0.3329275377
28 0.4045318881
29 0.4202447594
30 0.4202447649
31 0.4475610094
32 0.5385990120
33 0.5385990153
34 0.5687194888
35 0.6595999438
36 0.6595999487
37 0.6711535124
38 0.6711535148
39 0.7018992036
40 0.7667783030
41 0.7667783109
42 0.8695199793
43 0.8872769064
44 0.8872769191
45 0.8924454260
46 0.8924454329
47 0.9681470031
48 1.0630820388
49 1.1179157334
50 1.1664563193
51 1.1664563233
52 1.1956330074
53 1.1956330110
54 1.4436291525
55 1.4618142250
56 1.4661405233
57 1.6864702942
58 1.6864703032
59 1.7071802105
60 1.7440903871
61 1.7493181427
62 1.7493181481
63 1.7621496029
64 1.7621496067
65 1.9342956187
66 1.9342956258
67 2.1696144589
68 2.1696144631
69 2.2453406718
70 2.2453406752
71 2.3308495593
72 2.3784389099
73 2.6143104759
74 2.6863984050
75 2.8330375531
76 2.8330375567
77 2.8557626991
78 2.8557627034
79 2.8565896755
80 2.8565896808
81 2.8628963804
82 2.8628964057
83 2.8795001373
84 2.9918277492
85 3.2121824094
86 3.2243183395
87 3.2243183560
88 3.4007317583
89 3.6048102399
90 3.6048102836
91 3.7598400237
92 3.7814924215
93 3.8544915797
94 3.8544915998
95 4.0172386507
96 4.0172386555
97 4.2926210418
98 4.5846076817
99 4.5846077003
100 5.1151022792
101 5.1151022904
102 5.6915486990
103 5.8704432515
104 5.8704432980
105 6.0724016624
106 6.2486670465
107 6.2486670511
108 6.4688192845
109 7.2227194164
110 11.9527106440
111 11.9527106669
112 14.3970799374
113 14.3970801460
114 25.3261135165
======== ================
.. >>>>> [ RES MEM : 0.233246 GB ] [ VIRT MEM : 5.684479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.494133 s ] [ CPU TIME: 994.280075 s ] <<<<< ..
* SCF energy -216.8070221366238
.. >>>>> [ RES MEM : 0.233334 GB ] [ VIRT MEM : 5.684479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.615531 s ] [ CPU TIME: 1002.104069 s ] <<<<< ..
Wall time: 0:00:17