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

362 lines
14 KiB
Plaintext

Date: 04/11/2020 09:56:52
===============
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 : pyrazine
Task server running : tcp://172.28.0.244:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.022448 s ] [ CPU TIME: 0.038786 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046358 s ] [ CPU TIME: 0.039857 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061847 s ] [ CPU TIME: 0.040605 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076682 s ] [ CPU TIME: 0.041585 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077285 s ] [ CPU TIME: 0.042014 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.010803 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.124714 s ] [ CPU TIME: 0.967554 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.134908 s ] [ CPU TIME: 1.457230 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011139 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.139078 s ] [ CPU TIME: 1.676696 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011147 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.142512 s ] [ CPU TIME: 1.882248 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011307 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.147237 s ] [ CPU TIME: 2.177041 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011307 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.157884 s ] [ CPU TIME: 2.868113 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.011330 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.161619 s ] [ CPU TIME: 3.109828 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164619 s ] [ CPU TIME: 3.308278 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.167301 s ] [ CPU TIME: 3.484929 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.128146 0.695926
C 6.000000 0.000000 -1.128146 0.695926
C 6.000000 0.000000 1.128146 -0.695926
C 6.000000 0.000000 -1.128146 -0.695926
N 7.000000 0.000000 0.000000 1.410893
N 7.000000 0.000000 0.000000 -1.410893
H 1.000000 0.000000 2.057184 1.244806
H 1.000000 0.000000 -2.057184 1.244806
H 1.000000 0.000000 2.057184 -1.244806
H 1.000000 0.000000 -2.057184 -1.244806
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.171737 s ] [ CPU TIME: 3.781076 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.011555 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.179480 s ] [ CPU TIME: 4.285595 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.011799 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.181018 s ] [ CPU TIME: 4.388289 s ] <<<<< ..
* mo_num 104
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.294504 s ] [ CPU TIME: 11.984709 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.295234 s ] [ CPU TIME: 12.034059 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.295949 s ] [ CPU TIME: 12.082436 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.317603 s ] [ CPU TIME: 13.530348 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.376687 s ] [ CPU TIME: 17.481683 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.377656 s ] [ CPU TIME: 17.547505 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 112.418842315674 MB
Number of AO integrals : 9711827
cpu time : 366.595469000000 s
wall time : 5.86772394180298 s ( x 62.4766046657873 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.164585 GB ] [ VIRT MEM : 5.303703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.314765 s ] [ CPU TIME: 388.951007 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.167931 GB ] [ VIRT MEM : 5.438202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.321476 s ] [ CPU TIME: 389.412543 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.167931 GB ] [ VIRT MEM : 5.438202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.321993 s ] [ CPU TIME: 389.449371 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.171131 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.451817 s ] [ CPU TIME: 398.072389 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.171131 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.452172 s ] [ CPU TIME: 398.098392 s ] <<<<< ..
* Nuclear repulsion energy 209.0820443771775
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.174938 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.515651 s ] [ CPU TIME: 402.591996 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.174950 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.519518 s ] [ CPU TIME: 402.865863 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.520968 s ] [ CPU TIME: 402.968349 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.521733 s ] [ CPU TIME: 403.022402 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.522495 s ] [ CPU TIME: 403.075846 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.441101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.522949 s ] [ CPU TIME: 403.107969 s ] <<<<< ..
Energy of the guess = -248.550726625465
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -261.4818703793 -12.9311437538 0.4647151577 0.0000000000 1
2 -262.0831609273 -0.6012905480 0.2634112865 0.0000000000 2
3 -262.2817044719 -0.1985435447 0.0432183583 0.0000000000 3
4 -262.2879916725 -0.0062872006 0.0210754643 0.0000000000 4
5 -262.2892736833 -0.0012820108 0.0079854167 0.0000000000 5
6 -262.2894442956 -0.0001706123 0.0016211584 0.0000000000 6
7 -262.2894536655 -0.0000093699 0.0005059583 0.0000000000 7
8 -262.2894537719 -0.0000001064 0.0010474641 0.5000000000 0
9 -262.2894542362 -0.0000004643 0.0005541421 0.2500000000 1
10 -262.2894546020 -0.0000003658 0.0003893982 0.1250000000 0
11 -262.2894548148 -0.0000002128 0.0002402589 0.0625000000 1
12 -262.2894549059 -0.0000000910 0.0001335684 0.0312500000 0
13 -262.2894549365 -0.0000000306 0.0000695011 0.0156250000 1
14 -262.2894549452 -0.0000000088 0.0000348956 0.0078125000 0
15 -262.2894549476 -0.0000000023 0.0000172419 0.0039062500 1
16 -262.2894549467 0.0000000009 0.0000250295 0.0078125000 0
17 -262.2894549479 -0.0000000012 0.0000125477 0.0039062500 1
18 -262.2894549482 -0.0000000003 0.0000060943 0.0019531250 0
19 -262.2894549483 -0.0000000001 0.0000030383 0.0009765625 1
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.176819 GB ] [ VIRT MEM : 5.441101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.420848 s ] [ CPU TIME: 667.241039 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.5839338268
2 -15.5838961264
3 -11.2990674030
4 -11.2990356893
5 -11.2979591258
6 -11.2979413954
7 -1.2974224930
8 -1.2109402633
9 -1.0502264350
10 -0.8914334708
11 -0.8846041680
12 -0.7144936226
13 -0.6844620017
14 -0.6754779105
15 -0.5956611336
16 -0.5943930705
17 -0.5496233782
18 -0.4928875046
19 -0.3904608107
20 -0.3830066256
21 -0.2024664294
22 -0.1142887204
23 0.1349214532
24 0.1955695368
25 0.2072336048
26 0.2391254276
27 0.2422025625
28 0.2815923933
29 0.3367374803
30 0.4382242800
31 0.4527527002
32 0.4612689470
33 0.5934123178
34 0.6111912106
35 0.6374930718
36 0.6461386523
37 0.6634870244
38 0.7108777587
39 0.7119107615
40 0.7245369893
41 0.7569387053
42 0.7777872887
43 0.7879285806
44 0.8067195863
45 0.8500189883
46 0.9114619036
47 0.9417895543
48 0.9572494918
49 0.9807467654
50 1.0691423789
51 1.0691887430
52 1.0709752578
53 1.0927007274
54 1.1123548789
55 1.1425148277
56 1.1505558465
57 1.1889315797
58 1.1993346093
59 1.2615389002
60 1.2850286926
61 1.3126522687
62 1.3797131576
63 1.4001639317
64 1.4162896972
65 1.4329053314
66 1.5225063316
67 1.5884973356
68 1.6359438899
69 1.7402299671
70 1.8050097748
71 1.8164693439
72 1.8268774029
73 1.8358956546
74 1.8889284596
75 1.9045871683
76 1.9185272349
77 1.9197972170
78 1.9615351397
79 1.9718502546
80 2.0327040148
81 2.1164933909
82 2.1317849849
83 2.2083023567
84 2.2353697324
85 2.2598267749
86 2.2835113584
87 2.3437881816
88 2.4465467698
89 2.4656796513
90 2.5203163039
91 2.5303936594
92 2.5517586420
93 2.7024983895
94 2.8092215821
95 2.8496133869
96 2.8619390325
97 2.8783293400
98 2.8944516606
99 3.1137507990
100 3.1656339826
101 3.2037684621
102 3.2184141037
103 3.3211628587
104 3.7580709015
======== ================
.. >>>>> [ RES MEM : 0.177052 GB ] [ VIRT MEM : 5.579823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.427656 s ] [ CPU TIME: 667.722789 s ] <<<<< ..
* SCF energy -262.2894549483031
.. >>>>> [ RES MEM : 0.177113 GB ] [ VIRT MEM : 5.579823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.539869 s ] [ CPU TIME: 674.986200 s ] <<<<< ..
Wall time: 0:00:14