CBD/CBD_CIPSI/autoisomerization/D2h/Pop/CBD_D2h_CASPT2.scf.out

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2021-04-14 11:41:05 +02:00
Date: 25/02/2021 16:05:24
===============
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_CASPT2
Task server running : tcp://172.28.0.240:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001499 s ] [ CPU TIME: 0.057158 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003072 s ] [ CPU TIME: 0.057891 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.004106 s ] [ CPU TIME: 0.058512 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.005672 s ] [ CPU TIME: 0.059255 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.006141 s ] [ CPU TIME: 0.059595 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041777 s ] [ CPU TIME: 1.253852 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054963 s ] [ CPU TIME: 1.938539 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019505 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.058339 s ] [ CPU TIME: 2.109053 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019512 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061729 s ] [ CPU TIME: 2.286955 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019680 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064803 s ] [ CPU TIME: 2.451398 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019680 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.066416 s ] [ CPU TIME: 2.539064 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068551 s ] [ CPU TIME: 2.654950 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070951 s ] [ CPU TIME: 2.785157 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073239 s ] [ CPU TIME: 2.908279 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 -0.676938 -0.782757
C 6.000000 0.000000 -0.676938 0.782757
C 6.000000 0.000000 0.676938 0.782757
C 6.000000 0.000000 0.676938 -0.782757
H 1.000000 0.000000 -1.437981 -1.544163
H 1.000000 0.000000 -1.437981 1.544163
H 1.000000 0.000000 1.437981 1.544163
H 1.000000 0.000000 1.437981 -1.544163
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076838 s ] [ CPU TIME: 3.114553 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082961 s ] [ CPU TIME: 3.474428 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.019920 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083962 s ] [ CPU TIME: 3.534123 s ] <<<<< ..
* mo_num 80
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.142504 s ] [ CPU TIME: 7.055948 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.143133 s ] [ CPU TIME: 7.093818 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.143758 s ] [ CPU TIME: 7.132672 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.145506 s ] [ CPU TIME: 7.239424 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.023003 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.146792 s ] [ CPU TIME: 7.318675 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.023003 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.147575 s ] [ CPU TIME: 7.366735 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 36.5085754394531 MB
Number of AO integrals : 3172943
cpu time : 76.6275400000000 s
wall time : 1.44498801231384 s ( x 53.0298793810041 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.093266 GB ] [ VIRT MEM : 5.275990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.618622 s ] [ CPU TIME: 85.811633 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.096603 GB ] [ VIRT MEM : 5.378841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.623007 s ] [ CPU TIME: 86.111389 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.096603 GB ] [ VIRT MEM : 5.378841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.623415 s ] [ CPU TIME: 86.140371 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.098545 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.703725 s ] [ CPU TIME: 91.266140 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.098545 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.703999 s ] [ CPU TIME: 91.286032 s ] <<<<< ..
* Nuclear repulsion energy 98.52346980695194
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.105343 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.729027 s ] [ CPU TIME: 93.007615 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.731379 s ] [ CPU TIME: 93.169457 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.732640 s ] [ CPU TIME: 93.256016 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.733268 s ] [ CPU TIME: 93.299111 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.733865 s ] [ CPU TIME: 93.340229 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.382935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.734215 s ] [ CPU TIME: 93.363963 s ] <<<<< ..
Energy of the guess = -150.082409799989
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -153.5280776209 -3.4456678209 0.2300501082 0.0000000000 1
2 -153.6240007300 -0.0959231092 0.0838383937 0.0000000000 2
3 -153.6444248848 -0.0204241548 0.0090533867 0.0000000000 3
4 -153.6449246891 -0.0004998043 0.0013746320 0.0000000000 4
5 -153.6449332009 -0.0000085118 0.0008703519 0.0000000000 5
6 -153.6449343921 -0.0000011912 0.0009977295 0.5000000000 0
7 -153.6449347152 -0.0000003231 0.0002696780 0.2500000000 1
8 -153.6449348906 -0.0000001754 0.0001843618 0.1250000000 0
9 -153.6449349668 -0.0000000762 0.0001098536 0.0625000000 1
10 -153.6449349921 -0.0000000253 0.0000560271 0.0312500000 0
11 -153.6449349986 -0.0000000065 0.0000255007 0.0156250000 1
12 -153.6449350000 -0.0000000014 0.0000108546 0.0078125000 0
13 -153.6449350002 -0.0000000003 0.0000044892 0.0039062500 1
14 -153.6449350003 -0.0000000000 0.0000018402 0.0019531250 0
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.107094 GB ] [ VIRT MEM : 5.382935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.709291 s ] [ CPU TIME: 226.675162 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.2504044066
2 -11.2499554577
3 -11.2489133547
4 -11.2484608134
5 -1.1594169805
6 -0.9125778323
7 -0.8320106690
8 -0.7071176699
9 -0.6993643051
10 -0.5557714060
11 -0.5384300557
12 -0.4717509333
13 -0.4653675665
14 -0.2728342395
15 0.0625404447
16 0.0826348177
17 0.0849574594
18 0.0874640215
19 0.1018260315
20 0.1334392693
21 0.1402362419
22 0.1633197843
23 0.1647196295
24 0.1666344891
25 0.1717693683
26 0.1775989992
27 0.1967391823
28 0.2190217241
29 0.2517787144
30 0.2524618180
31 0.2903988511
32 0.3069573883
33 0.3306368247
34 0.3491274340
35 0.3918669334
36 0.4177960514
37 0.4301168820
38 0.4928873168
39 0.5201216689
40 0.7742186454
41 0.7974274149
42 0.8949156325
43 0.9049746085
44 0.9179344258
45 0.9251620625
46 0.9617377821
47 0.9995063000
48 1.0139613084
49 1.0598924125
50 1.0997062022
51 1.1002262582
52 1.1616130363
53 1.1827296397
54 1.2252959499
55 1.2505157270
56 1.2981113910
57 1.4391190892
58 1.4920695453
59 1.5363797828
60 1.5570505488
61 1.6417234189
62 1.7947064495
63 1.8592314035
64 1.8831087530
65 1.9076707552
66 2.0445442642
67 2.2084948202
68 2.3310656055
69 2.3392278060
70 2.3883910629
71 2.5812633658
72 2.6282806999
73 2.7128389564
74 2.7684005875
75 2.8101317910
76 2.9017061825
77 2.9823042950
78 3.0791715513
79 3.2986291501
80 3.3893969232
======== ================
.. >>>>> [ RES MEM : 0.107468 GB ] [ VIRT MEM : 5.557259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.713689 s ] [ CPU TIME: 226.968477 s ] <<<<< ..
* SCF energy -153.6449350002909
.. >>>>> [ RES MEM : 0.107616 GB ] [ VIRT MEM : 5.557259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.796935 s ] [ CPU TIME: 232.426268 s ] <<<<< ..
Wall time: 0:00:05