Ec/triazine/cc-pvdz/triazine.natorb.out

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2020-11-18 10:01:08 +01:00
Date: 16/11/2020 22:42:25
===============
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 : triazine
Task server running : tcp://172.28.0.179:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.008995 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.997503 s ] [ CPU TIME: 0.024289 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.999296 s ] [ CPU TIME: 0.024940 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.022192 s ] [ CPU TIME: 0.025929 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.022769 s ] [ CPU TIME: 0.026380 s ] <<<<< ..
* mo_num 99
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011021 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.103879 s ] [ CPU TIME: 1.377754 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011021 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.136159 s ] [ CPU TIME: 3.469582 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 10485760
* Dimension of the psi arrays 10485760
* N_int 2
Read psi_det
* Number of unique beta determinants 1175131
* Number of unique alpha determinants 1204721
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.213055 GB ] [ VIRT MEM : 7.145599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.723897 s ] [ CPU TIME: 3848.718680 s ] <<<<< ..
* Number of active MOs 93
* Number of core MOs 6
* Number of inactive MOs 0
Core MOs:
1 2 3 4 5 6
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99
Core, Inactive and Active MOs:
1 2 3 4 5 6
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99
.. >>>>> [ RES MEM : 2.213234 GB ] [ VIRT MEM : 7.145599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.738562 s ] [ CPU TIME: 3849.759370 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 2.0000000000 10.0000000000
6 2.0000000000 12.0000000000
7 1.9893601875 13.9893601875
8 1.9874116002 15.9767717876
9 1.9874099857 17.9641817733
10 1.9824631526 19.9466449259
11 1.9824490691 21.9290939949
12 1.9816045637 23.9106985586
13 1.9785268009 25.8892253595
14 1.9773329559 27.8665583155
15 1.9773241581 29.8438824735
16 1.9750838562 31.8189663298
17 1.9731380391 33.7921043689
18 1.9731128689 35.7652172378
19 1.9701993890 37.7354166268
20 1.9443916858 39.6798083127
21 1.9389132517 41.6187215643
22 0.0519265243 41.6706480886
23 0.0469445008 41.7175925894
24 0.0235162937 41.7411088830
25 0.0184267435 41.7595356265
26 0.0184122987 41.7779479252
27 0.0158030796 41.7937510048
28 0.0144376786 41.8081886834
29 0.0144265116 41.8226151950
30 0.0117982682 41.8344134632
31 0.0113985192 41.8458119825
32 0.0101737815 41.8559857639
33 0.0101715623 41.8661573262
34 0.0073889097 41.8735462358
35 0.0073842134 41.8809304493
36 0.0065227266 41.8874531759
37 0.0058924144 41.8933455903
38 0.0055995966 41.8989451869
39 0.0050219948 41.9039671817
40 0.0045485621 41.9085157438
41 0.0044671898 41.9129829336
42 0.0044611831 41.9174441167
43 0.0043760867 41.9218202034
44 0.0042499456 41.9260701490
45 0.0042497881 41.9303199371
46 0.0040159689 41.9343359060
47 0.0040135574 41.9383494634
48 0.0040128035 41.9423622669
49 0.0040065712 41.9463688381
50 0.0039358599 41.9503046980
51 0.0034631117 41.9537678097
52 0.0034623902 41.9572301999
53 0.0030116876 41.9602418875
54 0.0029861064 41.9632279939
55 0.0020320712 41.9652600651
56 0.0020151682 41.9672752333
57 0.0019412121 41.9692164455
58 0.0019388169 41.9711552623
59 0.0018853857 41.9730406480
60 0.0017130369 41.9747536849
61 0.0017119900 41.9764656749
62 0.0016685546 41.9781342295
63 0.0015001139 41.9796343434
64 0.0014902650 41.9811246085
65 0.0012003673 41.9823249757
66 0.0011992987 41.9835242744
67 0.0011231555 41.9846474299
68 0.0010925574 41.9857399874
69 0.0009742286 41.9867142160
70 0.0008531920 41.9875674080
71 0.0008531663 41.9884205742
72 0.0008193798 41.9892399540
73 0.0008191512 41.9900591052
74 0.0008179779 41.9908770831
75 0.0007631689 41.9916402520
76 0.0007611528 41.9924014048
77 0.0007603145 41.9931617193
78 0.0007353832 41.9938971025
79 0.0006290275 41.9945261299
80 0.0005383051 41.9950644350
81 0.0005209648 41.9955853999
82 0.0004420401 41.9960274399
83 0.0004418864 41.9964693264
84 0.0004240704 41.9968933968
85 0.0003823209 41.9972757177
86 0.0003822917 41.9976580095
87 0.0003578273 41.9980158368
88 0.0002984196 41.9983142564
89 0.0002689700 41.9985832264
90 0.0002687273 41.9988519537
91 0.0001814589 41.9990334126
92 0.0001807373 41.9992141499
93 0.0001458429 41.9993599928
94 0.0001360524 41.9994960453
95 0.0001355769 41.9996316221
96 0.0001159217 41.9997475438
97 0.0000914253 41.9998389691
98 0.0000911168 41.9999300859
99 0.0000699141 42.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.218227 GB ] [ VIRT MEM : 7.235775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.767033 s ] [ CPU TIME: 3851.773597 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.218227 GB ] [ VIRT MEM : 7.235775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.768049 s ] [ CPU TIME: 3851.845544 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:02:51