CBD/CBD_CIPSI/D4h/Pop/singlet_only/CBD_D4h.scf.out

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2021-04-14 11:41:05 +02:00
Date: 25/02/2021 15:57:13
===============
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_D4h
Task server running : tcp://172.28.0.166:41279
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001265 s ] [ CPU TIME: 0.061632 s ] <<<<< ..
* mo_num 80
Read mo_coef
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.019421 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041096 s ] [ CPU TIME: 1.099752 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.079056 s ] [ CPU TIME: 3.329997 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082698 s ] [ CPU TIME: 3.532705 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.085832 s ] [ CPU TIME: 3.704164 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088426 s ] [ CPU TIME: 3.850716 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020111 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.092116 s ] [ CPU TIME: 4.068871 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020111 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101045 s ] [ CPU TIME: 4.604088 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.020142 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103394 s ] [ CPU TIME: 4.745250 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.020145 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105862 s ] [ CPU TIME: 4.893494 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.020145 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107992 s ] [ CPU TIME: 5.021053 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
* mo_label Natural
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.148215 s ] [ CPU TIME: 7.483478 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.161436 s ] [ CPU TIME: 8.314888 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.162082 s ] [ CPU TIME: 8.356069 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164284 s ] [ CPU TIME: 8.496247 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.168824 s ] [ CPU TIME: 8.784930 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.169089 s ] [ CPU TIME: 8.802376 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.179190 s ] [ CPU TIME: 9.458035 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.179943 s ] [ CPU TIME: 9.506799 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.022999 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.204569 s ] [ CPU TIME: 11.104666 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.023243 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.205625 s ] [ CPU TIME: 11.174003 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.023243 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.206350 s ] [ CPU TIME: 11.221505 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 36.3832054138184 MB
Number of AO integrals : 3212443
cpu time : 94.6164210000000 s
wall time : 1.66338396072388 s ( x 56.8818885080655 )
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.090820 GB ] [ VIRT MEM : 5.275040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.905022 s ] [ CPU TIME: 108.287624 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.091053 GB ] [ VIRT MEM : 5.275040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.908129 s ] [ CPU TIME: 108.499862 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.091053 GB ] [ VIRT MEM : 5.275040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.908732 s ] [ CPU TIME: 108.543017 s ] <<<<< ..
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.091053 GB ] [ VIRT MEM : 5.275040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.909321 s ] [ CPU TIME: 108.584226 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.096439 GB ] [ VIRT MEM : 5.377892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.913368 s ] [ CPU TIME: 108.858900 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.096989 GB ] [ VIRT MEM : 5.377892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.915094 s ] [ CPU TIME: 108.979361 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.096989 GB ] [ VIRT MEM : 5.377892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.915675 s ] [ CPU TIME: 109.022658 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.096989 GB ] [ VIRT MEM : 5.377892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.916253 s ] [ CPU TIME: 109.063028 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.096989 GB ] [ VIRT MEM : 5.381802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.916597 s ] [ CPU TIME: 109.087699 s ] <<<<< ..
Energy of the guess = -153.592494457380
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -153.5987217676 -0.0062273102 0.0133197488 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.097614 GB ] [ VIRT MEM : 5.381802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.945314 s ] [ CPU TIME: 111.112150 s ] <<<<< ..
2 -153.5992824337 -0.0005606661 0.0078347388 0.0000000000 2
3 -153.5993776290 -0.0000951953 0.0015886613 0.0000000000 3
4 -153.5993880455 -0.0000104165 0.0007629363 0.0000000000 4
5 -153.5993889279 -0.0000008824 0.0009336588 0.5000000000 0
6 -153.5993891642 -0.0000002363 0.0003641939 0.2500000000 1
7 -153.5993893362 -0.0000001720 0.0002601073 0.1250000000 0
8 -153.5993894435 -0.0000001073 0.0001632576 0.0625000000 1
9 -153.5993894920 -0.0000000485 0.0000887620 0.0312500000 0
10 -153.5993895080 -0.0000000160 0.0000434039 0.0156250000 1
11 -153.5993895122 -0.0000000042 0.0000199080 0.0078125000 0
12 -153.5993895131 -0.0000000010 0.0000088613 0.0039062500 1
13 -153.5993895133 -0.0000000002 0.0000038964 0.0019531250 0
14 -153.5993895134 -0.0000000001 0.0000017098 0.0009765625 1
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.106014 GB ] [ VIRT MEM : 5.381985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.739439 s ] [ CPU TIME: 264.494423 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.2582130946
2 -11.2574240072
3 -11.2571941956
4 -11.2564072128
5 -1.1810996245
6 -0.8822360493
7 -0.8765088405
8 -0.7110172253
9 -0.7097073765
10 -0.5532129506
11 -0.5256078237
12 -0.5186931373
13 -0.4774934116
14 -0.2324521379
15 0.0308221938
16 0.0808020420
17 0.0855868947
18 0.0859006852
19 0.1015333414
20 0.1321082597
21 0.1395711936
22 0.1621306674
23 0.1688031075
24 0.1697768657
25 0.1699054569
26 0.1750246246
27 0.1806473161
28 0.2192980389
29 0.2496253245
30 0.2519489163
31 0.2897501924
32 0.3032290587
33 0.3457429134
34 0.3823556963
35 0.3908669182
36 0.4019256373
37 0.4489030081
38 0.4577706319
39 0.5239537161
40 0.7807131525
41 0.8095479261
42 0.8798441866
43 0.9198550877
44 0.9369594832
45 0.9396365732
46 0.9506152482
47 0.9540460942
48 0.9938005865
49 1.0279727987
50 1.0860989046
51 1.1282348178
52 1.1331848125
53 1.1544274755
54 1.2354160165
55 1.2492299272
56 1.2615738092
57 1.4862945471
58 1.4884985435
59 1.4897279716
60 1.5624841606
61 1.5828332210
62 1.8064646995
63 1.8094997708
64 1.8900274429
65 1.9029415940
66 2.1567138149
67 2.2903172338
68 2.2934627129
69 2.2966233785
70 2.4888394167
71 2.4947235453
72 2.6322451118
73 2.7388076230
74 2.7476782117
75 2.7483537237
76 2.9866336728
77 2.9898930806
78 2.9938802533
79 3.2835793494
80 3.4109892061
======== ================
.. >>>>> [ RES MEM : 0.106434 GB ] [ VIRT MEM : 5.556309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.743120 s ] [ CPU TIME: 264.740993 s ] <<<<< ..
* SCF energy -153.5993895133880
.. >>>>> [ RES MEM : 0.106560 GB ] [ VIRT MEM : 5.556309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.847411 s ] [ CPU TIME: 271.631206 s ] <<<<< ..
Wall time: 0:00:08