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

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2020-11-16 09:46:09 +01:00
Date: 16/11/2020 06:26:07
===============
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 : thiophene
Task server running : tcp://172.28.1.51:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.008995 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042697 s ] [ CPU TIME: 0.023381 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.044587 s ] [ CPU TIME: 0.024028 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055498 s ] [ CPU TIME: 0.025001 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056138 s ] [ CPU TIME: 0.025429 s ] <<<<< ..
* mo_num 94
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011036 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.149439 s ] [ CPU TIME: 2.027219 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011036 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.184728 s ] [ CPU TIME: 4.386439 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 1064226
* Number of unique alpha determinants 1083688
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.211163 GB ] [ VIRT MEM : 7.142662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.761568 s ] [ CPU TIME: 3257.705030 s ] <<<<< ..
* Number of active MOs 85
* Number of core MOs 9
* Number of inactive MOs 0
Core MOs:
1 2 3 4 5 6
7 8 9
Active MOs:
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
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
.. >>>>> [ RES MEM : 2.211311 GB ] [ VIRT MEM : 7.142662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.770210 s ] [ CPU TIME: 3258.318641 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 2.0000000000 14.0000000000
8 2.0000000000 16.0000000000
9 2.0000000000 18.0000000000
10 1.9878949093 19.9878949093
11 1.9846049207 21.9724998300
12 1.9838589204 23.9563587504
13 1.9789432259 25.9353019763
14 1.9786140523 27.9139160286
15 1.9775330333 29.8914490619
16 1.9741044578 31.8655535197
17 1.9720105118 33.8375640315
18 1.9719929067 35.8095569381
19 1.9683359864 37.7778929245
20 1.9682164970 39.7461094216
21 1.9523122232 41.6984216448
22 1.9256533473 43.6240749920
23 0.0679608263 43.6920358183
24 0.0361657936 43.7282016119
25 0.0232961150 43.7514977269
26 0.0195290849 43.7710268118
27 0.0155428397 43.7865696516
28 0.0150212426 43.8015908941
29 0.0136459008 43.8152367949
30 0.0123916141 43.8276284090
31 0.0117379810 43.8393663900
32 0.0111440202 43.8505104102
33 0.0099056571 43.8604160673
34 0.0087982758 43.8692143431
35 0.0087160981 43.8779304412
36 0.0085628401 43.8864932813
37 0.0077066118 43.8941998931
38 0.0061201035 43.9003199966
39 0.0058738470 43.9061938436
40 0.0056283693 43.9118222129
41 0.0056230829 43.9174452959
42 0.0054184120 43.9228637078
43 0.0053984638 43.9282621716
44 0.0051925176 43.9334546892
45 0.0047030077 43.9381576968
46 0.0042563527 43.9424140495
47 0.0041994206 43.9466134701
48 0.0038326461 43.9504461163
49 0.0035214576 43.9539675738
50 0.0032911751 43.9572587490
51 0.0031216462 43.9603803952
52 0.0028287991 43.9632091943
53 0.0027109445 43.9659201388
54 0.0026802570 43.9686003957
55 0.0022519559 43.9708523516
56 0.0022017735 43.9730541251
57 0.0021848899 43.9752390149
58 0.0019487659 43.9771877808
59 0.0018051539 43.9789929347
60 0.0015198435 43.9805127782
61 0.0014334424 43.9819462207
62 0.0013475308 43.9832937515
63 0.0013184379 43.9846121894
64 0.0012261240 43.9858383134
65 0.0010465017 43.9868848151
66 0.0010053168 43.9878901319
67 0.0009683066 43.9888584385
68 0.0009343971 43.9897928357
69 0.0008743616 43.9906671973
70 0.0008723735 43.9915395709
71 0.0007587404 43.9922983112
72 0.0007345647 43.9930328759
73 0.0006722361 43.9937051120
74 0.0006702788 43.9943753908
75 0.0005994649 43.9949748556
76 0.0005447230 43.9955195787
77 0.0004593853 43.9959789640
78 0.0004593213 43.9964382853
79 0.0004258840 43.9968641693
80 0.0003746012 43.9972387705
81 0.0003731280 43.9976118984
82 0.0003477393 43.9979596378
83 0.0002821421 43.9982417798
84 0.0002701565 43.9985119364
85 0.0002396538 43.9987515901
86 0.0002148549 43.9989664451
87 0.0001909019 43.9991573469
88 0.0001591251 43.9993164720
89 0.0001463150 43.9994627870
90 0.0001302944 43.9995930814
91 0.0001267765 43.9997198579
92 0.0001028669 43.9998227248
93 0.0000942823 43.9999170071
94 0.0000829929 44.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.215576 GB ] [ VIRT MEM : 7.224903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.793258 s ] [ CPU TIME: 3259.964447 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.215576 GB ] [ VIRT MEM : 7.224903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.794324 s ] [ CPU TIME: 3260.040636 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:02:31