529 lines
18 KiB
Plaintext
529 lines
18 KiB
Plaintext
|
Date: 19/02/2021 03:25:49
|
||
|
|
===============
|
||
|
|
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://172.28.1.8:41279
|
||
|
|
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.020717 s ] [ CPU TIME: 0.058305 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.050658 s ] [ CPU TIME: 0.059113 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.059885 s ] [ CPU TIME: 0.059883 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.078241 s ] [ CPU TIME: 0.060944 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.078649 s ] [ CPU TIME: 0.061277 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.136585 s ] [ CPU TIME: 1.501827 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019550 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.143801 s ] [ CPU TIME: 1.807996 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.150768 s ] [ CPU TIME: 2.141953 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.154677 s ] [ CPU TIME: 2.368842 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.159441 s ] [ CPU TIME: 2.679808 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.168632 s ] [ CPU TIME: 3.303735 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019993 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.170899 s ] [ CPU TIME: 3.458051 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019997 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.173252 s ] [ CPU TIME: 3.618111 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019997 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.175688 s ] [ CPU TIME: 3.782786 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
|
||
|
|
================ ============ ============ ============ ============
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019997 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.187457 s ] [ CPU TIME: 4.592174 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.021481 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.210474 s ] [ CPU TIME: 6.167710 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.023235 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.213007 s ] [ CPU TIME: 6.342033 s ] <<<<< ..
|
||
|
|
|
||
|
|
* mo_num 276
|
||
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.038284 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.361420 s ] [ CPU TIME: 16.554341 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: level_shift ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.038284 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.362093 s ] [ CPU TIME: 16.601380 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.038284 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.362713 s ] [ CPU TIME: 16.644271 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.038284 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.391446 s ] [ CPU TIME: 18.622387 s ] <<<<< ..
|
||
|
|
|
||
|
|
AO map initialized : 1318950480
|
||
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.052147 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.414224 s ] [ CPU TIME: 20.131688 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.052391 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.414945 s ] [ CPU TIME: 20.182349 s ] <<<<< ..
|
||
|
|
|
||
|
|
Providing the AO integrals
|
||
|
|
Sorting the map
|
||
|
|
AO integrals provided:
|
||
|
|
Size of AO map : 7839.16673469543 MB
|
||
|
|
Number of AO integrals : 649659961
|
||
|
|
cpu time : 7977.83944800000 s
|
||
|
|
wall time : 127.342496871948 s ( x 62.6486808722015 )
|
||
|
|
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.785419 GB ] [ VIRT MEM : 13.391880 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 130.310750 s ] [ CPU TIME: 8181.231031 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read mo_occ
|
||
|
|
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.791813 GB ] [ VIRT MEM : 13.412781 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 130.330412 s ] [ CPU TIME: 8182.640780 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.791813 GB ] [ VIRT MEM : 13.412781 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 130.330832 s ] [ CPU TIME: 8182.671414 s ] <<<<< ..
|
||
|
|
|
||
|
|
* mo_label no_label
|
||
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.798595 GB ] [ VIRT MEM : 13.418583 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 131.008289 s ] [ CPU TIME: 8215.856985 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.798595 GB ] [ VIRT MEM : 13.418583 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 131.008580 s ] [ CPU TIME: 8215.877971 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Nuclear repulsion energy 98.83857163661575
|
||
|
|
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.802402 GB ] [ VIRT MEM : 13.418583 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 133.754782 s ] [ CPU TIME: 8408.080180 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.803436 GB ] [ VIRT MEM : 13.418583 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 133.764971 s ] [ CPU TIME: 8408.457065 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.804516 GB ] [ VIRT MEM : 13.422493 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 133.772347 s ] [ CPU TIME: 8408.735728 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.804516 GB ] [ VIRT MEM : 13.422493 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 133.772886 s ] [ CPU TIME: 8408.756203 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.804516 GB ] [ VIRT MEM : 13.422493 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 133.773479 s ] [ CPU TIME: 8408.778566 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.804516 GB ] [ VIRT MEM : 13.445938 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 133.773750 s ] [ CPU TIME: 8408.788794 s ] <<<<< ..
|
||
|
|
|
||
|
|
Energy of the guess = -138.866033271823
|
||
|
|
==== ================ ================ ================ ================
|
||
|
|
N Energy Energy diff DIIS error Level shift
|
||
|
|
==== ================ ================ ================ ================
|
||
|
|
1 -152.6338702645 -13.7678369927 0.5073337574 0.0000000000 1
|
||
|
|
2 -153.5182735708 -0.8844033063 0.1676351294 0.0000000000 2
|
||
|
|
3 -153.6925054672 -0.1742318964 0.0212044420 0.0000000000 3
|
||
|
|
4 -153.6967681208 -0.0042626536 0.0041991025 0.0000000000 4
|
||
|
|
5 -153.6969132985 -0.0001451777 0.0007856216 0.0000000000 5
|
||
|
|
6 -153.6969166457 -0.0000033472 0.0002052626 0.0000000000 6
|
||
|
|
7 -153.6969168561 -0.0000002105 0.0001450654 0.0000000000 7
|
||
|
|
8 -153.6969169080 -0.0000000518 0.0001136963 0.0000000000 8
|
||
|
|
9 -153.6969169096 -0.0000000016 0.0001122246 0.0000000000 9
|
||
|
|
10 -153.6969169128 -0.0000000032 0.0001047885 0.0000000000 10
|
||
|
|
11 -153.6969169778 -0.0000000650 0.0000388251 0.0000000000 0
|
||
|
|
12 -153.6969169864 -0.0000000085 0.0000223048 0.0000000000 1
|
||
|
|
13 -153.6969169881 -0.0000000018 0.0000094731 0.0000000000 0
|
||
|
|
14 -153.6969169886 -0.0000000004 0.0000054988 0.0000000000 1
|
||
|
|
15 -153.6969169887 -0.0000000001 0.0000025280 0.0000000000 0
|
||
|
|
16 -153.6969169887 -0.0000000000 0.0000013761 0.0000000000 1
|
||
|
|
==== ================ ================ ================ ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.828217 GB ] [ VIRT MEM : 13.448002 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 187.807685 s ] [ CPU TIME: 11898.601208 s ] <<<<< ..
|
||
|
|
|
||
|
|
MOs are now **Canonical**
|
||
|
|
|
||
|
|
Eigenvalues
|
||
|
|
-----------
|
||
|
|
|
||
|
|
======== ================
|
||
|
|
1 -11.2460109320
|
||
|
|
2 -11.2455333228
|
||
|
|
3 -11.2443899430
|
||
|
|
4 -11.2439083127
|
||
|
|
5 -1.1590198993
|
||
|
|
6 -0.9129405579
|
||
|
|
7 -0.8289431343
|
||
|
|
8 -0.7039360821
|
||
|
|
9 -0.6981604857
|
||
|
|
10 -0.5556935537
|
||
|
|
11 -0.5394438678
|
||
|
|
12 -0.4756103243
|
||
|
|
13 -0.4603117856
|
||
|
|
14 -0.2756273917
|
||
|
|
15 0.0310394387
|
||
|
|
16 0.0356345206
|
||
|
|
17 0.0370091339
|
||
|
|
18 0.0482620305
|
||
|
|
19 0.0615647772
|
||
|
|
20 0.0975066395
|
||
|
|
21 0.1011952371
|
||
|
|
22 0.1085496192
|
||
|
|
23 0.1132010892
|
||
|
|
24 0.1179449084
|
||
|
|
25 0.1183195302
|
||
|
|
26 0.1298475591
|
||
|
|
27 0.1312849658
|
||
|
|
28 0.1374001348
|
||
|
|
29 0.1390505819
|
||
|
|
30 0.1417884720
|
||
|
|
31 0.1421717857
|
||
|
|
32 0.1642899971
|
||
|
|
33 0.2098584021
|
||
|
|
34 0.2197976445
|
||
|
|
35 0.2447383651
|
||
|
|
36 0.2536110898
|
||
|
|
37 0.2658878520
|
||
|
|
38 0.2741690338
|
||
|
|
39 0.2790669119
|
||
|
|
40 0.2827884421
|
||
|
|
41 0.3000609983
|
||
|
|
42 0.3079732162
|
||
|
|
43 0.3310684869
|
||
|
|
44 0.3315719510
|
||
|
|
45 0.3406205985
|
||
|
|
46 0.3425203673
|
||
|
|
47 0.3431692928
|
||
|
|
48 0.3562771105
|
||
|
|
49 0.3699915760
|
||
|
|
50 0.3952067673
|
||
|
|
51 0.3981612298
|
||
|
|
52 0.4047569310
|
||
|
|
53 0.4082351011
|
||
|
|
54 0.4209828656
|
||
|
|
55 0.4212876431
|
||
|
|
56 0.4432887733
|
||
|
|
57 0.4528231879
|
||
|
|
58 0.4745170045
|
||
|
|
59 0.4884107851
|
||
|
|
60 0.4896250003
|
||
|
|
61 0.4904208494
|
||
|
|
62 0.4970702852
|
||
|
|
63 0.5047387629
|
||
|
|
64 0.5134734743
|
||
|
|
65 0.5165800553
|
||
|
|
66 0.5406595398
|
||
|
|
67 0.5421223596
|
||
|
|
68 0.5534153051
|
||
|
|
69 0.5694914071
|
||
|
|
70 0.5732116694
|
||
|
|
71 0.5835852477
|
||
|
|
72 0.6055475250
|
||
|
|
73 0.6060131511
|
||
|
|
74 0.6504990651
|
||
|
|
75 0.6534071534
|
||
|
|
76 0.7011380377
|
||
|
|
77 0.7243284794
|
||
|
|
78 0.7291671881
|
||
|
|
79 0.7369818077
|
||
|
|
80 0.7450654867
|
||
|
|
81 0.7555071042
|
||
|
|
82 0.7620449523
|
||
|
|
83 0.7806121372
|
||
|
|
84 0.8099064860
|
||
|
|
85 0.8476308837
|
||
|
|
86 0.8683921219
|
||
|
|
87 0.8972626158
|
||
|
|
88 0.9205823448
|
||
|
|
89 0.9265448389
|
||
|
|
90 0.9309681211
|
||
|
|
91 0.9331782320
|
||
|
|
92 0.9418986176
|
||
|
|
93 0.9424717993
|
||
|
|
94 0.9458515025
|
||
|
|
95 0.9512934278
|
||
|
|
96 0.9881820442
|
||
|
|
97 1.0011434467
|
||
|
|
98 1.0251071103
|
||
|
|
99 1.0366570861
|
||
|
|
100 1.0389121730
|
||
|
|
101 1.0453307516
|
||
|
|
102 1.0593573021
|
||
|
|
103 1.0601943725
|
||
|
|
104 1.0607848973
|
||
|
|
105 1.1124267855
|
||
|
|
106 1.1144281316
|
||
|
|
107 1.1180682020
|
||
|
|
108 1.1184187766
|
||
|
|
109 1.1381679761
|
||
|
|
110 1.1468668432
|
||
|
|
111 1.1747418281
|
||
|
|
112 1.1790935456
|
||
|
|
113 1.1931089217
|
||
|
|
114 1.1942259409
|
||
|
|
115 1.2359553629
|
||
|
|
116 1.2447571903
|
||
|
|
117 1.2593213973
|
||
|
|
118 1.2596322792
|
||
|
|
119 1.2621279970
|
||
|
|
120 1.2769118357
|
||
|
|
121 1.2890490706
|
||
|
|
122 1.3421481880
|
||
|
|
123 1.3629320248
|
||
|
|
124 1.3845305692
|
||
|
|
125 1.4153075849
|
||
|
|
126 1.4185455568
|
||
|
|
127 1.4268516444
|
||
|
|
128 1.4473291026
|
||
|
|
129 1.4699297575
|
||
|
|
130 1.4897973475
|
||
|
|
131 1.5317677987
|
||
|
|
132 1.5447059961
|
||
|
|
133 1.5590195256
|
||
|
|
134 1.5807462045
|
||
|
|
135 1.6289916219
|
||
|
|
136 1.6379553047
|
||
|
|
137 1.6827293084
|
||
|
|
138 1.7038335398
|
||
|
|
139 1.7140416592
|
||
|
|
140 1.7359023502
|
||
|
|
141 1.7457061458
|
||
|
|
142 1.7960631189
|
||
|
|
143 1.8097705380
|
||
|
|
144 1.8180478982
|
||
|
|
145 1.8188567701
|
||
|
|
146 1.8511140735
|
||
|
|
147 1.8519902399
|
||
|
|
148 1.8843203384
|
||
|
|
149 1.9186546640
|
||
|
|
150 1.9216836106
|
||
|
|
151 1.9549694209
|
||
|
|
152 1.9799621275
|
||
|
|
153 1.9805139910
|
||
|
|
154 1.9927706444
|
||
|
|
155 1.9978847883
|
||
|
|
156 2.0598767458
|
||
|
|
157 2.0677756850
|
||
|
|
158 2.0786578608
|
||
|
|
159 2.0963804121
|
||
|
|
160 2.1076556187
|
||
|
|
161 2.1624529692
|
||
|
|
162 2.1928299053
|
||
|
|
163 2.2320507553
|
||
|
|
164 2.2491921616
|
||
|
|
165 2.2782759321
|
||
|
|
166 2.3410888515
|
||
|
|
167 2.3631013869
|
||
|
|
168 2.3791110955
|
||
|
|
169 2.3952648558
|
||
|
|
170 2.4189625918
|
||
|
|
171 2.4600755694
|
||
|
|
172 2.6384568111
|
||
|
|
173 2.7496249602
|
||
|
|
174 2.7720700068
|
||
|
|
175 2.8184951073
|
||
|
|
176 2.9760928668
|
||
|
|
177 2.9910136717
|
||
|
|
178 3.0060457587
|
||
|
|
179 3.0993361145
|
||
|
|
180 3.1275243744
|
||
|
|
181 3.1522823211
|
||
|
|
182 3.2007349932
|
||
|
|
183 3.2104732846
|
||
|
|
184 3.2123500605
|
||
|
|
185 3.2276108651
|
||
|
|
186 3.2711709868
|
||
|
|
187 3.3077633137
|
||
|
|
188 3.3232025720
|
||
|
|
189 3.3360309421
|
||
|
|
190 3.3586977642
|
||
|
|
191 3.4507289875
|
||
|
|
192 3.4764927670
|
||
|
|
193 3.5157198171
|
||
|
|
194 3.5203965510
|
||
|
|
195 3.5303947132
|
||
|
|
196 3.5397929632
|
||
|
|
197 3.5535479990
|
||
|
|
198 3.5792081174
|
||
|
|
199 3.5863553023
|
||
|
|
200 3.6150592590
|
||
|
|
201 3.6406707075
|
||
|
|
202 3.6524217865
|
||
|
|
203 3.7006354241
|
||
|
|
204 3.7426731221
|
||
|
|
205 3.7820371885
|
||
|
|
206 3.7903732217
|
||
|
|
207 3.7969271084
|
||
|
|
208 3.7980029218
|
||
|
|
209 3.8534560570
|
||
|
|
210 3.8898779176
|
||
|
|
211 3.8948314342
|
||
|
|
212 3.9176230778
|
||
|
|
213 3.9240701055
|
||
|
|
214 3.9518327168
|
||
|
|
215 3.9950609397
|
||
|
|
216 4.0524747993
|
||
|
|
217 4.0679638727
|
||
|
|
218 4.0756713719
|
||
|
|
219 4.0827420719
|
||
|
|
220 4.0933583861
|
||
|
|
221 4.1231116728
|
||
|
|
222 4.1822109189
|
||
|
|
223 4.1906681516
|
||
|
|
224 4.1997146385
|
||
|
|
225 4.2072941366
|
||
|
|
226 4.2079922410
|
||
|
|
227 4.2929512462
|
||
|
|
228 4.3157371246
|
||
|
|
229 4.3402333663
|
||
|
|
230 4.3695731828
|
||
|
|
231 4.3792035313
|
||
|
|
232 4.4659196253
|
||
|
|
233 4.5044388278
|
||
|
|
234 4.5678851559
|
||
|
|
235 4.5820862214
|
||
|
|
236 4.6273252563
|
||
|
|
237 4.6281362504
|
||
|
|
238 4.6376967129
|
||
|
|
239 4.6417017265
|
||
|
|
240 4.6829690940
|
||
|
|
241 4.8121610958
|
||
|
|
242 4.8420437720
|
||
|
|
243 4.9099703368
|
||
|
|
244 4.9112727276
|
||
|
|
245 5.0220797174
|
||
|
|
246 5.0292522025
|
||
|
|
247 5.0571537846
|
||
|
|
248 5.0749486296
|
||
|
|
249 5.0829800757
|
||
|
|
250 5.1353131902
|
||
|
|
251 5.1445718831
|
||
|
|
252 5.2033484079
|
||
|
|
253 5.2596322987
|
||
|
|
254 5.3927679543
|
||
|
|
255 5.4932528858
|
||
|
|
256 5.4994674255
|
||
|
|
257 5.5325781128
|
||
|
|
258 5.6923153118
|
||
|
|
259 5.7065785650
|
||
|
|
260 5.7455578568
|
||
|
|
261 5.7659823024
|
||
|
|
262 5.8383926447
|
||
|
|
263 6.0453529817
|
||
|
|
264 6.1020299082
|
||
|
|
265 6.1169000682
|
||
|
|
266 6.1943949038
|
||
|
|
267 6.4011176428
|
||
|
|
268 6.4018046272
|
||
|
|
269 6.7713322670
|
||
|
|
270 6.9557394222
|
||
|
|
271 6.9843777969
|
||
|
|
272 7.7069756186
|
||
|
|
273 14.8032558117
|
||
|
|
274 17.0745460871
|
||
|
|
275 17.5399868772
|
||
|
|
276 17.5742529832
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.828831 GB ] [ VIRT MEM : 13.448002 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 187.826903 s ] [ CPU TIME: 11899.961666 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -153.6969169886976
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.828831 GB ] [ VIRT MEM : 13.448002 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 188.431466 s ] [ CPU TIME: 11928.366701 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:03:13
|
||
|
|
|