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

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2020-11-16 09:46:09 +01:00
Date: 13/11/2020 03:13:43
===============
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 : pyrrole
Task server running : tcp://172.28.0.57:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.009007 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029072 s ] [ CPU TIME: 0.022207 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031076 s ] [ CPU TIME: 0.022825 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047298 s ] [ CPU TIME: 0.023980 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047927 s ] [ CPU TIME: 0.024437 s ] <<<<< ..
* mo_num 95
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011051 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.228896 s ] [ CPU TIME: 7.795628 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011051 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.271007 s ] [ CPU TIME: 10.737067 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 1085207
* Number of unique alpha determinants 1099960
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.214630 GB ] [ VIRT MEM : 7.145611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.931804 s ] [ CPU TIME: 2956.209255 s ] <<<<< ..
* Number of active MOs 90
* Number of core MOs 5
* Number of inactive MOs 0
Core MOs:
1 2 3 4 5
Active MOs:
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
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
.. >>>>> [ RES MEM : 2.214630 GB ] [ VIRT MEM : 7.145611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.933238 s ] [ CPU TIME: 2956.312671 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 1.9880577844 11.9880577844
7 1.9848524870 13.9729102714
8 1.9840119848 15.9569222562
9 1.9794900580 17.9364123142
10 1.9793462646 19.9157585788
11 1.9784173809 21.8941759597
12 1.9746382875 23.8688142472
13 1.9742065536 25.8430208008
14 1.9731874809 27.8162082817
15 1.9715478572 29.7877561389
16 1.9714459813 31.7592021202
17 1.9529324035 33.7121345237
18 1.9345326934 35.6466672171
19 0.0589177478 35.7055849649
20 0.0369495429 35.7425345078
21 0.0179075392 35.7604420469
22 0.0171151023 35.7775571492
23 0.0152402802 35.7927974294
24 0.0144708447 35.8072682741
25 0.0133286965 35.8205969706
26 0.0123911207 35.8329880913
27 0.0122118714 35.8451999628
28 0.0116398369 35.8568397996
29 0.0104170120 35.8672568116
30 0.0095117143 35.8767685259
31 0.0075447086 35.8843132345
32 0.0068263620 35.8911395966
33 0.0058551187 35.8969947153
34 0.0058023005 35.9027970158
35 0.0057306905 35.9085277063
36 0.0056683112 35.9141960175
37 0.0055163815 35.9197123990
38 0.0052821432 35.9249945422
39 0.0052733215 35.9302678637
40 0.0051722827 35.9354401465
41 0.0048912444 35.9403313909
42 0.0047473052 35.9450786961
43 0.0038764061 35.9489551022
44 0.0031815520 35.9521366542
45 0.0031752775 35.9553119317
46 0.0030062440 35.9583181757
47 0.0029664364 35.9612846120
48 0.0027200763 35.9640046883
49 0.0023663844 35.9663710727
50 0.0023231124 35.9686941851
51 0.0022309253 35.9709251104
52 0.0021674389 35.9730925494
53 0.0019048731 35.9749974225
54 0.0017041659 35.9767015884
55 0.0015286079 35.9782301963
56 0.0013167121 35.9795469084
57 0.0012377982 35.9807847066
58 0.0011954697 35.9819801763
59 0.0011911456 35.9831713220
60 0.0010525406 35.9842238626
61 0.0010299423 35.9852538048
62 0.0010133092 35.9862671140
63 0.0009890866 35.9872562007
64 0.0009561823 35.9882123830
65 0.0009241125 35.9891364955
66 0.0008465880 35.9899830835
67 0.0007743055 35.9907573890
68 0.0007392471 35.9914966361
69 0.0007048695 35.9922015056
70 0.0006936570 35.9928951626
71 0.0006510465 35.9935462091
72 0.0006035843 35.9941497934
73 0.0005105622 35.9946603556
74 0.0005049383 35.9951652939
75 0.0004565815 35.9956218754
76 0.0004289073 35.9960507827
77 0.0004026102 35.9964533929
78 0.0003934858 35.9968468787
79 0.0003814445 35.9972283232
80 0.0003481667 35.9975764899
81 0.0002900008 35.9978664907
82 0.0002732791 35.9981397698
83 0.0002471668 35.9983869365
84 0.0002328093 35.9986197458
85 0.0002233509 35.9988430967
86 0.0001709973 35.9990140940
87 0.0001599918 35.9991740858
88 0.0001368881 35.9993109739
89 0.0001335109 35.9994444848
90 0.0001297950 35.9995742797
91 0.0001096721 35.9996839519
92 0.0000968647 35.9997808165
93 0.0000848759 35.9998656924
94 0.0000674669 35.9999331593
95 0.0000668407 36.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.218266 GB ] [ VIRT MEM : 7.227852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.964002 s ] [ CPU TIME: 2958.489607 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.218266 GB ] [ VIRT MEM : 7.227852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.965165 s ] [ CPU TIME: 2958.572197 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:02:15