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using cis to solve scf problem

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Mickaël Véril 2020-11-10 10:07:46 +01:00
parent 65afc9a022
commit 3d07f90f3a
6 changed files with 2168 additions and 2988 deletions
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Date: 10/11/2020 09:59:24
===============
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 : pyrazine
Task server running : tcp://172.28.1.81:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009007 GB ] [ VIRT MEM : 0.138271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023772 s ] [ CPU TIME: 0.022409 s ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.009205 GB ] [ VIRT MEM : 0.138271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034706 s ] [ CPU TIME: 0.023007 s ] <<<<< ..
* mo_label Canonical
* Number of determinants 1
* Dimension of the psi arrays 41922199
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 3.134258 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.881510 s ] [ CPU TIME: 13.377667 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.134258 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.994332 s ] [ CPU TIME: 13.378609 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.134258 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.994931 s ] [ CPU TIME: 13.379054 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 3.134483 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.041605 s ] [ CPU TIME: 13.380247 s ] <<<<< ..
* mo_num 104
Read mo_coef
* N_int 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 3.134880 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.228261 s ] [ CPU TIME: 15.783245 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 3.134880 GB ] [ VIRT MEM : 7.981007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.229073 s ] [ CPU TIME: 15.838401 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 4.384525 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.017488 s ] [ CPU TIME: 28.564610 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 4.384525 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.038326 s ] [ CPU TIME: 29.978650 s ] <<<<< ..
MO map initialized: 14908530
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 4.384525 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.133901 s ] [ CPU TIME: 36.517044 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 4.384918 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.156391 s ] [ CPU TIME: 38.049505 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 4.384953 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.173588 s ] [ CPU TIME: 39.226710 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 4.384956 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.178468 s ] [ CPU TIME: 39.510536 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 4.384998 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.183128 s ] [ CPU TIME: 39.783189 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 4.385166 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.231546 s ] [ CPU TIME: 43.109553 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 4.385166 GB ] [ VIRT MEM : 9.230522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.233121 s ] [ CPU TIME: 43.218511 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 4.386143 GB ] [ VIRT MEM : 9.371304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.383346 s ] [ CPU TIME: 53.147985 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 4.386803 GB ] [ VIRT MEM : 9.386929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.385906 s ] [ CPU TIME: 53.197976 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 4.386826 GB ] [ VIRT MEM : 9.386929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.389031 s ] [ CPU TIME: 53.358319 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.386837 GB ] [ VIRT MEM : 9.386929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.391764 s ] [ CPU TIME: 53.536729 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.128146 0.695926
C 6.000000 0.000000 -1.128146 0.695926
C 6.000000 0.000000 1.128146 -0.695926
C 6.000000 0.000000 -1.128146 -0.695926
N 7.000000 0.000000 0.000000 1.410893
N 7.000000 0.000000 0.000000 -1.410893
H 1.000000 0.000000 2.057184 1.244806
H 1.000000 0.000000 -2.057184 1.244806
H 1.000000 0.000000 2.057184 -1.244806
H 1.000000 0.000000 -2.057184 -1.244806
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 112.418842315674 MB
Number of AO integrals : 9711827
cpu time : 374.393497000000 s
wall time : 5.98217606544495 s ( x 62.5848341647151 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 4.501804 GB ] [ VIRT MEM : 9.561890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.217812 s ] [ CPU TIME: 417.694740 s ] <<<<< ..
Buffers : 39.22267 MB / core
6.363636 % in 5.37106299400330 s 281.461578369141 MB
Molecular integrals provided:
Size of MO map 282.478214263916 MB
Number of MO integrals: 14878062
cpu time : 468.239826000000 s
wall time : 7.95733284950256 s ( x 58.8438154914270 )
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 6.321415 GB ] [ VIRT MEM : 12.366123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.841002 s ] [ CPU TIME: 923.968051 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 6.321415 GB ] [ VIRT MEM : 12.366123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.858329 s ] [ CPU TIME: 924.431430 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.942115 s ] [ CPU TIME: 929.989761 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.974447 s ] [ CPU TIME: 932.222059 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.996575 s ] [ CPU TIME: 933.779057 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.035852 s ] [ CPU TIME: 936.561294 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 6.324299 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.040899 s ] [ CPU TIME: 936.922973 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 6.324490 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.042036 s ] [ CPU TIME: 937.003703 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.324490 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.042389 s ] [ CPU TIME: 937.029013 s ] <<<<< ..
* Nuclear repulsion energy 209.0820443771775
.. >>>>> [ RES MEM : 6.324490 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.042760 s ] [ CPU TIME: 937.055918 s ] <<<<< ..
* Energy of state 1 -262.7030109449996
* S^2 of state 1 0.000000000000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 6.324490 GB ] [ VIRT MEM : 12.432343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.043550 s ] [ CPU TIME: 937.112176 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 98
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 99 100 101 102
103 104
* Number of inactive MOs 0
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 7.698071 GB ] [ VIRT MEM : 16.934429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.291247 s ] [ CPU TIME: 954.440478 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 7.698536 GB ] [ VIRT MEM : 21.307484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.293528 s ] [ CPU TIME: 954.585978 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 12.852280 GB ] [ VIRT MEM : 26.461800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.924296 s ] [ CPU TIME: 1015.459613 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 12.852280 GB ] [ VIRT MEM : 26.461811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.963680 s ] [ CPU TIME: 1018.232385 s ] <<<<< ..
* Number of unique beta determinants 1246
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 12.852280 GB ] [ VIRT MEM : 27.711819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.076686 s ] [ CPU TIME: 1026.199902 s ] <<<<< ..
* Target maximum memory (GB) 2000
* Number of unique alpha determinants 1246
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 12.852520 GB ] [ VIRT MEM : 28.961826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.105569 s ] [ CPU TIME: 1028.247152 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 12.852520 GB ] [ VIRT MEM : 28.961826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.106291 s ] [ CPU TIME: 1028.298983 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.852520 GB ] [ VIRT MEM : 28.961826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.106650 s ] [ CPU TIME: 1028.324439 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 10
* Number of states in diagonalization 10
* Number of determinants 2491
* Number of threads for diagonalization 72
* Memory(Gb) 0.1269944384694099E-01
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -262.7030109450 0.000000 0.453E-12 -262.4840496062 0.000000 0.601E-01 -262.4335648242 0.000000 0.178E+01 -262.4320523335 0.000000 0.205E-01 -262.3643080152 0.307941 0.600E+02 -262.4473968766 0.704533 0.355E+01 -262.4367248519 2.000000 0.252E-01 -262.5260570436 1.987526 0.628E-01 -262.5086348953 2.000000 0.819E-01 -262.5381387139 2.000000 0.131E-01
2 -262.7030109450 0.000000 0.319E-13 -262.5112997095 0.000000 0.166E-02 -262.4734081118 0.000000 0.633E-02 -262.4488434303 0.023113 0.666E-02 -262.4457101730 0.000000 0.104E-02 -262.2951644195 0.003803 0.103E+01 -262.2429539485 0.000000 0.237E+02 -262.1058379272 0.000000 0.478E+02 -262.0267597481 0.000000 0.549E+03 -261.9479924750 0.000000 0.132E+03
3 -262.7030109450 0.000000 0.324E-15 -262.5124577272 0.000000 0.334E-04 -262.4767499961 0.000000 0.628E-04 -262.4533187860 0.000110 0.125E-03 -262.4462575431 0.000000 0.312E-04 -262.3673639285 0.000097 0.908E-02 -262.3569220303 0.000000 0.676E-02 -262.2701568235 0.000000 0.101E+02 -262.1920291144 0.000000 0.209E+01 -262.1502913711 0.000000 0.322E+02
4 -262.7030109450 0.000000 0.503E-17 -262.5124791601 0.000000 0.681E-06 -262.4768125051 0.000000 0.109E-05 -262.4534243585 0.000008 0.347E-05 -262.4462762222 0.000000 0.245E-05 -262.3708756254 0.000013 0.254E-03 -262.3608227805 0.000000 0.208E-03 -262.3155782149 0.000000 0.333E+01 -262.3063241129 0.000000 0.150E+01 -262.2907151965 0.000000 0.732E+00
5 -262.7030109450 0.000000 0.882E-19 -262.5124797333 0.000000 0.128E-07 -262.4768135612 0.000000 0.280E-07 -262.4534272674 0.000001 0.228E-06 -262.4462779647 0.000000 0.833E-07 -262.3709830695 0.000002 0.508E-05 -262.3609378484 0.000000 0.138E-04 -262.3524026819 0.000000 0.701E-02 -262.3266558978 0.000000 0.645E-01 -262.3083917332 0.000000 0.284E-01
6 -262.7030109450 0.000000 0.169E-20 -262.5124797447 0.000000 0.257E-09 -262.4768135842 0.000000 0.694E-09 -262.4534274150 0.000000 0.144E-07 -262.4462780371 0.000000 0.849E-09 -262.3709864719 0.000001 0.452E-05 -262.3609427810 0.000000 0.529E-06 -262.3556648578 0.000000 0.153E-03 -262.3355179171 0.000000 0.301E-02 -262.3098272805 0.000000 0.121E-02
7 -262.7030109450 0.000000 0.144E-21 -262.5124797449 0.000000 0.426E-11 -262.4768135847 0.000000 0.154E-10 -262.4534274261 0.000000 0.134E-08 -262.4462780380 0.000000 0.539E-11 -262.3709863521 0.000003 0.836E-04 -262.3609429942 0.000000 0.122E-07 -262.3557457734 0.000000 0.285E-05 -262.3362113593 0.000000 0.363E-03 -262.3099129322 0.000003 0.401E-03
8 -262.7030109450 0.000000 0.207E-20 -262.5124797449 0.000000 0.419E-13 -262.4768135848 0.000000 0.278E-12 -262.4534274257 0.000001 0.192E-06 -262.4462780380 0.000000 0.480E-13 -262.3709866415 0.000000 0.435E-05 -262.3609430000 0.000000 0.689E-09 -262.3557475337 0.000000 0.346E-07 -262.3362653567 0.000000 0.182E-04 -262.3099196502 0.000029 0.195E-02
9 -262.7030109450 0.000000 0.207E-20 -262.5124797449 0.000000 0.446E-15 -262.4768135848 0.000000 0.296E-14 -262.4534274274 0.000000 0.826E-10 -262.4462780380 0.000000 0.805E-15 -262.4231733170 0.031833 0.568E+00 -262.3709866282 0.000000 0.103E-06 -262.3609430003 0.000000 0.118E-10 -262.3557475544 0.000000 0.717E-09 -262.3362692936 0.000000 0.337E-06
10 -262.7030109450 0.000000 0.827E-20 -262.5124797449 0.000000 0.100E-16 -262.4768135848 0.000000 0.350E-16 -262.4534274274 0.000000 0.234E-11 -262.4492511788 0.000275 0.373E-02 -262.4462780380 0.000000 0.590E-16 -262.3709866375 0.000000 0.120E-08 -262.3609430003 0.000000 0.190E-12 -262.3557475546 0.000000 0.863E-10 -262.3362694394 0.000000 0.817E-08
11 -262.7030109450 0.000000 0.156E-19 -262.5124797449 0.000000 0.145E-18 -262.4768135848 0.000000 0.409E-18 -262.4534274274 0.000000 0.778E-13 -262.4510310963 0.000037 0.815E-04 -262.4462780380 0.000000 0.104E-17 -262.3709866382 0.000000 0.613E-10 -262.3609430003 0.000000 0.188E-13 -262.3557475546 0.000000 0.119E-11 -262.3362694428 0.000000 0.453E-09
12 -262.7030109450 0.000000 0.626E-19 -262.5124797449 0.000000 0.278E-20 -262.4768135848 0.000000 0.514E-20 -262.4534274274 0.000000 0.443E-14 -262.4510745531 0.000002 0.529E-05 -262.4462780380 0.000000 0.300E-19 -262.3709866382 0.000000 0.435E-11 -262.3609430003 0.000000 0.372E-15 -262.3557475546 0.000000 0.106E-13 -262.3362694430 0.000000 0.984E-09
13 -262.7030109450 0.000000 0.517E-19 -262.5124797449 0.000000 0.109E-20 -262.4768135848 0.000000 0.273E-19 -262.4534274274 0.000000 0.223E-15 -262.4510769972 0.000000 0.156E-06 -262.4462780380 0.000000 0.138E-20 -262.3709866382 0.000000 0.328E-12 -262.3609430003 0.000000 0.870E-15 -262.3557475546 0.000000 0.131E-14 -262.3362694430 0.000000 0.105E-09
14 -262.7030109450 0.000000 0.158E-18 -262.5124797449 0.000000 0.157E-21 -262.4768135848 0.000000 0.584E-19 -262.4534274274 0.000000 0.122E-16 -262.4510771135 0.000000 0.103E-07 -262.4462780380 0.000000 0.324E-19 -262.3709866382 0.000000 0.213E-13 -262.3609430003 0.000000 0.782E-15 -262.3557475546 0.000000 0.311E-15 -262.3467723277 0.209757 0.264E+00
1 -262.7030109450 0.000000 0.518E-21 -262.5124797449 0.000000 0.267E-21 -262.4768135848 0.000000 0.191E-21 -262.4534274274 0.000000 0.122E-16 -262.4510771135 0.000000 0.103E-07 -262.4462780380 0.000000 0.156E-20 -262.3709866382 0.000000 0.213E-13 -262.3609430003 0.000000 0.782E-15 -262.3557475546 0.000000 0.311E-15 -262.3467723277 0.209757 0.264E+00
2 -262.7030109450 0.000000 0.323E-20 -262.5124797449 0.000000 0.238E-21 -262.4768135848 0.000000 0.433E-20 -262.4534274274 0.000000 0.634E-16 -262.4510771182 0.000000 0.146E-07 -262.4462780380 0.000000 0.182E-19 -262.3709866382 0.000000 0.763E-14 -262.3609430003 0.000000 0.416E-14 -262.3557475546 0.000000 0.459E-14 -262.3539677782 0.136178 0.148E+00
3 -262.7030109450 0.000000 0.202E-19 -262.5124797449 0.000000 0.386E-21 -262.4768135848 0.000000 0.398E-21 -262.4534274274 0.000000 0.460E-16 -262.4510771186 0.000000 0.902E-08 -262.4462780380 0.000000 0.567E-20 -262.3709866382 0.000000 0.709E-12 -262.3609430003 0.000000 0.314E-11 -262.3557475546 0.000000 0.106E-11 -262.3540829286 0.458760 0.112E+02
4 -262.7030109450 0.000000 0.291E-21 -262.5124797449 0.000000 0.301E-20 -262.4768135848 0.000000 0.120E-19 -262.4534274274 0.000000 0.643E-18 -262.4510771186 0.000000 0.309E-09 -262.4462780380 0.000000 0.356E-20 -262.3709866382 0.000000 0.413E-12 -262.3609430003 0.000000 0.134E-12 -262.3566900586 0.549564 0.125E+01 -262.3557475546 0.000000 0.141E-12
5 -262.7030109450 0.000000 0.202E-19 -262.5124797449 0.000000 0.196E-20 -262.4768135848 0.000000 0.516E-21 -262.4534274274 0.000000 0.511E-18 -262.4510771186 0.000000 0.118E-10 -262.4462780380 0.000000 0.458E-20 -262.3709866382 0.000000 0.863E-13 -262.3609430003 0.000000 0.348E-15 -262.3557475546 0.000000 0.112E-15 -262.3532500719 0.003851 0.624E-02
6 -262.7030109450 0.000000 0.934E-20 -262.5124797449 0.000000 0.203E-20 -262.4768135848 0.000000 0.326E-20 -262.4534274274 0.000000 0.283E-16 -262.4510771186 0.000000 0.655E-12 -262.4462780380 0.000000 0.120E-19 -262.3709866382 0.000000 0.362E-15 -262.3609430003 0.000000 0.149E-16 -262.3557475546 0.000000 0.102E-16 -262.3537183561 0.000118 0.518E-03
7 -262.7030109450 0.000000 0.236E-19 -262.5124797449 0.000000 0.945E-21 -262.4768135848 0.000000 0.114E-20 -262.4534274274 0.000000 0.196E-19 -262.4510771186 0.000000 0.262E-13 -262.4462780380 0.000000 0.960E-21 -262.3709866382 0.000000 0.376E-16 -262.3609430003 0.000000 0.221E-17 -262.3557475546 0.000000 0.102E-17 -262.3537583723 0.000050 0.466E-04
8 -262.7030109450 0.000000 0.236E-19 -262.5124797449 0.000000 0.143E-19 -262.4768135848 0.000000 0.275E-19 -262.4534274274 0.000000 0.364E-19 -262.4510771186 0.000000 0.207E-14 -262.4462780380 0.000000 0.238E-19 -262.3709866382 0.000000 0.338E-17 -262.3609430003 0.000000 0.216E-18 -262.3557475546 0.000000 0.101E-18 -262.3537637189 0.000025 0.401E-05
9 -262.7030109450 0.000000 0.465E-20 -262.5124797449 0.000000 0.330E-21 -262.4768135848 0.000000 0.393E-21 -262.4534274274 0.000000 0.286E-20 -262.4510771186 0.000000 0.162E-15 -262.4462780380 0.000000 0.316E-21 -262.3709866382 0.000000 0.137E-17 -262.3609430003 0.000000 0.292E-18 -262.3557475546 0.000000 0.225E-18 -262.3537650840 0.000321 0.640E-04
10 -262.7030109450 0.000000 0.207E-20 -262.5124797449 0.000000 0.131E-19 -262.4768135848 0.000000 0.598E-20 -262.4534274274 0.000000 0.155E-19 -262.4510771186 0.000000 0.764E-17 -262.4462780380 0.000000 0.111E-20 -262.3709866382 0.000000 0.193E-18 -262.3609430003 0.000000 0.268E-19 -262.3557475546 0.000000 0.130E-19 -262.3537647229 0.000012 0.884E-06
11 -262.7030109450 0.000000 0.236E-19 -262.5124797449 0.000000 0.164E-20 -262.4768135848 0.000000 0.123E-19 -262.4534274274 0.000000 0.829E-20 -262.4510771186 0.000000 0.380E-18 -262.4462780380 0.000000 0.179E-19 -262.3709866382 0.000000 0.333E-19 -262.3609430003 0.000000 0.813E-19 -262.3557475546 0.000000 0.183E-19 -262.3537648572 0.000101 0.243E-05
12 -262.7030109450 0.000000 0.142E-19 -262.5124797449 0.000000 0.509E-20 -262.4768135848 0.000000 0.249E-19 -262.4534274274 0.000000 0.136E-19 -262.4510771186 0.000000 0.149E-19 -262.4462780380 0.000000 0.145E-19 -262.3709866382 0.000000 0.138E-19 -262.3609430003 0.000000 0.232E-19 -262.3557475546 0.000000 0.159E-20 -262.3537647652 0.000000 0.369E-07
13 -262.7030109450 0.000000 0.546E-20 -262.5124797449 0.000000 0.695E-22 -262.4768135848 0.000000 0.555E-20 -262.4534274274 0.000000 0.568E-20 -262.4510771186 0.000000 0.261E-20 -262.4462780380 0.000000 0.315E-19 -262.3709866382 0.000000 0.458E-19 -262.3609430003 0.000000 0.194E-19 -262.3557475546 0.000000 0.152E-20 -262.3537647725 0.000000 0.305E-08
14 -262.7030109450 0.000000 0.202E-19 -262.5124797449 0.000000 0.222E-21 -262.4768135848 0.000000 0.731E-20 -262.4534274274 0.000000 0.499E-19 -262.4510771186 0.000000 0.524E-20 -262.4462780380 0.000000 0.762E-20 -262.3709866382 0.000000 0.239E-19 -262.3609430003 0.000000 0.417E-19 -262.3557475546 0.000000 0.132E-20 -262.3537647734 0.000000 0.104E-08
1 -262.7030109450 0.000000 0.517E-21 -262.5124797449 0.000000 0.221E-21 -262.4768135848 0.000000 0.388E-21 -262.4534274274 0.000000 0.112E-20 -262.4510771186 0.000000 0.806E-21 -262.4462780380 0.000000 0.230E-20 -262.3709866382 0.000000 0.294E-20 -262.3609430003 0.000000 0.160E-19 -262.3557475546 0.000000 0.541E-21 -262.3537647734 0.000000 0.104E-08
2 -262.7030109450 0.000000 0.291E-21 -262.5124797449 0.000000 0.302E-21 -262.4768135848 0.000000 0.823E-21 -262.4534274274 0.000000 0.111E-20 -262.4510771186 0.000000 0.150E-19 -262.4462780380 0.000000 0.122E-20 -262.3709866382 0.000000 0.212E-19 -262.3609430003 0.000000 0.159E-19 -262.3557475546 0.000000 0.137E-20 -262.3537647737 0.000000 0.319E-08
3 -262.7030109450 0.000000 0.324E-22 -262.5124797449 0.000000 0.932E-21 -262.4768135848 0.000000 0.220E-21 -262.4534274274 0.000000 0.172E-20 -262.4510771186 0.000000 0.135E-19 -262.4462780380 0.000000 0.211E-20 -262.3709866382 0.000000 0.217E-19 -262.3609430003 0.000000 0.985E-20 -262.3557475546 0.000000 0.513E-20 -262.3537647742 0.000000 0.794E-07
4 -262.7030109450 0.000000 0.291E-21 -262.5124797449 0.000000 0.213E-20 -262.4768135848 0.000000 0.419E-20 -262.4534274274 0.000000 0.877E-21 -262.4510771186 0.000000 0.739E-21 -262.4462780380 0.000000 0.232E-20 -262.3709866382 0.000000 0.193E-19 -262.3609430003 0.000000 0.346E-20 -262.3557475546 0.000000 0.100E-20 -262.3537647735 0.000000 0.167E-08
5 -262.7030109450 0.000000 0.391E-20 -262.5124797449 0.000000 0.377E-21 -262.4768135848 0.000000 0.800E-20 -262.4534274274 0.000000 0.190E-20 -262.4510771186 0.000000 0.439E-21 -262.4462780380 0.000000 0.564E-20 -262.3709866382 0.000000 0.131E-20 -262.3609430003 0.000000 0.380E-20 -262.3557475546 0.000000 0.735E-21 -262.3537647736 0.000000 0.150E-07
6 -262.7030109450 0.000000 0.934E-20 -262.5124797449 0.000000 0.104E-20 -262.4768135848 0.000000 0.174E-20 -262.4534274274 0.000000 0.105E-19 -262.4510771186 0.000000 0.680E-21 -262.4462780380 0.000000 0.142E-19 -262.3709866382 0.000000 0.253E-20 -262.3609430003 0.000000 0.137E-19 -262.3557475546 0.000000 0.137E-20 -262.3537647736 0.000000 0.260E-09
7 -262.7030109450 0.000000 0.546E-20 -262.5124797449 0.000000 0.404E-20 -262.4768135848 0.000000 0.110E-20 -262.4534274274 0.000000 0.804E-19 -262.4510771186 0.000000 0.187E-20 -262.4462780380 0.000000 0.725E-20 -262.3709866382 0.000000 0.242E-19 -262.3609430003 0.000000 0.923E-20 -262.3557475546 0.000000 0.580E-21 -262.3537647736 0.000000 0.681E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 12.875130 GB ] [ VIRT MEM : 29.164608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.140873 s ] [ CPU TIME: 1168.153557 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.872459 GB ] [ VIRT MEM : 29.161819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.141718 s ] [ CPU TIME: 1168.214825 s ] <<<<< ..
* Energy of state 1 -262.7030109449992
* S^2 of state 1 0.5640426834659604E-25
* Energy of state 2 -262.5124797448721
* S^2 of state 2 0.4100225645216483E-22
* Energy of state 3 -262.4768135847592
* S^2 of state 3 0.2952722949190604E-22
* Energy of state 4 -262.4534274274322
* S^2 of state 4 0.1466472747871883E-20
* Energy of state 5 -262.4510771186323
* S^2 of state 5 0.2493864900892843E-21
* Energy of state 6 -262.4462780379723
* S^2 of state 6 0.1482951137624175E-21
* Energy of state 7 -262.3709866382083
* S^2 of state 7 0.7987466426296808E-20
* Energy of state 8 -262.3609430002696
* S^2 of state 8 0.1803948307392348E-22
* Energy of state 9 -262.3557475546409
* S^2 of state 9 0.6861322594715442E-22
* Energy of state 10 -262.3537647735787
* S^2 of state 10 0.1717111779144235E-08
N_det = 2491
******************************
Energies of the states:
1 -262.703010944999
2 -262.512479744872
3 -262.476813584759
4 -262.453427427432
5 -262.451077118632
6 -262.446278037972
7 -262.370986638208
8 -262.360943000270
9 -262.355747554641
10 -262.353764773579
******************************
Excitation energies
2 0.190531200127168
3 0.226197360240064
4 0.249583517567032
5 0.251933826366951
6 0.256732907026901
7 0.332024306790970
8 0.342067944729649
9 0.347263390358364
10 0.349246171420475
* Saved determinants 2491
Wall time: 0:00:35

3621
pyrazine/cc-pvdz/pyrazine.fci.out
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252
pyrazine/cc-pvdz/pyrazine.natorb.out
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@ -1,4 +1,4 @@
Date: 04/11/2020 20:50:18
Date: 10/11/2020 10:00:00
===============
Quantum Package
===============
@ -9,55 +9,55 @@ Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : pyrazine
Task server running : tcp://172.28.0.244:41279
Task server running : tcp://172.28.1.81:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.025111 s ] [ CPU TIME: 0.020353 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.009026 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024163 s ] [ CPU TIME: 0.021977 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026951 s ] [ CPU TIME: 0.021009 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026085 s ] [ CPU TIME: 0.022702 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038669 s ] [ CPU TIME: 0.021859 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027913 s ] [ CPU TIME: 0.023511 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039242 s ] [ CPU TIME: 0.022278 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028560 s ] [ CPU TIME: 0.023970 s ] <<<<< ..
* mo_num 104
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011044 GB ] [ VIRT MEM : 4.861069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.129366 s ] [ CPU TIME: 1.948952 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068452 s ] [ CPU TIME: 0.977965 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011044 GB ] [ VIRT MEM : 4.861069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.159497 s ] [ CPU TIME: 3.687865 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071998 s ] [ CPU TIME: 1.169750 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 10485760
* Dimension of the psi arrays 10485760
* Number of determinants 2491
* Dimension of the psi arrays 100000
* N_int 2
Read psi_det
* Number of unique beta determinants 1331726
* Number of unique alpha determinants 1377498
Read psi_coef 10485760 1
* Number of unique beta determinants 1246
* Number of unique alpha determinants 1246
Read psi_coef 2491 10
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.219898 GB ] [ VIRT MEM : 7.193462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.078717 s ] [ CPU TIME: 2734.716055 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.130772 GB ] [ VIRT MEM : 5.037514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.253950 s ] [ CPU TIME: 9.882998 s ] <<<<< ..
* Number of active MOs 98
* Number of core MOs 6
@ -102,8 +102,8 @@ Task server running : tcp://172.28.0.244:41279
97 98 99 100 101 102
103 104
.. >>>>> [ RES MEM : 2.220047 GB ] [ VIRT MEM : 7.193462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.088719 s ] [ CPU TIME: 2735.426238 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.131035 GB ] [ VIRT MEM : 5.037514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.258221 s ] [ CPU TIME: 10.174487 s ] <<<<< ..
MOs are now **Natural**
@ -119,115 +119,115 @@ Eigenvalues
4 2.0000000000 8.0000000000
5 2.0000000000 10.0000000000
6 2.0000000000 12.0000000000
7 1.9887156479 13.9887156479
8 1.9864678643 15.9751835122
9 1.9856908472 17.9608743594
10 1.9817380537 19.9426124130
11 1.9812993324 21.9239117455
12 1.9788966964 23.9028084419
13 1.9781921279 25.8810005698
14 1.9765226182 27.8575231879
15 1.9764054259 29.8339286138
16 1.9756344512 31.8095630651
17 1.9741413726 33.7837044376
18 1.9720391378 35.7557435754
19 1.9512241328 37.7069677082
20 1.9468070559 39.6537747641
21 1.5430257806 41.1968005447
22 0.4554502769 41.6522508216
23 0.0470929549 41.6993437765
24 0.0427469953 41.7420907718
25 0.0160923220 41.7581830938
26 0.0150110672 41.7731941610
27 0.0149932936 41.7881874546
28 0.0132726465 41.8014601011
29 0.0126530614 41.8141131625
30 0.0110211308 41.8251342932
31 0.0102816970 41.8354159902
32 0.0096512773 41.8450672675
33 0.0095395080 41.8546067755
34 0.0088959821 41.8635027576
35 0.0081478702 41.8716506278
36 0.0061708043 41.8778214321
37 0.0060305800 41.8838520121
38 0.0059415994 41.8897936115
39 0.0055680196 41.8953616311
40 0.0051079765 41.9004696076
41 0.0050556947 41.9055253022
42 0.0050155271 41.9105408294
43 0.0049094384 41.9154502678
44 0.0045629770 41.9200132448
45 0.0044438822 41.9244571270
46 0.0042554812 41.9287126081
47 0.0041753031 41.9328879112
48 0.0041012993 41.9369892106
49 0.0038139567 41.9408031673
50 0.0037804860 41.9445836533
51 0.0036287492 41.9482124025
52 0.0034155870 41.9516279895
53 0.0031004318 41.9547284213
54 0.0029609224 41.9576893437
55 0.0027925383 41.9604818821
56 0.0025648495 41.9630467316
57 0.0025550155 41.9656017470
58 0.0023637259 41.9679654729
59 0.0019892430 41.9699547159
60 0.0017778988 41.9717326147
61 0.0017150155 41.9734476302
62 0.0015826935 41.9750303237
63 0.0015819182 41.9766122419
64 0.0014801419 41.9780923838
65 0.0013985895 41.9794909733
66 0.0013936659 41.9808846392
67 0.0013579134 41.9822425526
68 0.0011210606 41.9833636131
69 0.0010441863 41.9844077994
70 0.0010320498 41.9854398492
71 0.0009630285 41.9864028778
72 0.0009380647 41.9873409425
73 0.0008945491 41.9882354916
74 0.0008938470 41.9891293385
75 0.0007958210 41.9899251596
76 0.0007682729 41.9906934324
77 0.0007663383 41.9914597708
78 0.0007108232 41.9921705940
79 0.0006718457 41.9928424397
80 0.0006352571 41.9934776968
81 0.0006211097 41.9940988064
82 0.0005603226 41.9946591290
83 0.0005499591 41.9952090881
84 0.0004442316 41.9956533197
85 0.0004395825 41.9960929021
86 0.0004181150 41.9965110171
87 0.0003823158 41.9968933329
88 0.0003815046 41.9972748375
89 0.0002969206 41.9975717581
90 0.0002961996 41.9978679578
91 0.0002880491 41.9981560069
92 0.0002841923 41.9984401992
93 0.0002208860 41.9986610852
94 0.0001971720 41.9988582572
95 0.0001879733 41.9990462305
96 0.0001462264 41.9991924569
97 0.0001408935 41.9993333503
98 0.0001201392 41.9994534896
99 0.0001092761 41.9995627656
100 0.0001071526 41.9996699182
101 0.0000997879 41.9997697061
102 0.0000865582 41.9998562642
103 0.0000778718 41.9999341360
104 0.0000658640 42.0000000000
7 1.9998668727 13.9998668727
8 1.9997377706 15.9996046433
9 1.9996483759 17.9992530192
10 1.9991955211 19.9984485403
11 1.9990318860 21.9974804263
12 1.9981612727 23.9956416991
13 1.9971696396 25.9928113387
14 1.9965532169 27.9893645556
15 1.9952675211 29.9846320767
16 1.9931727281 31.9778048048
17 1.9047773962 33.8825822010
18 1.9026660647 35.7852482657
19 1.8110254222 37.5962736879
20 1.7910796850 39.3873533729
21 1.7126466271 41.1000000000
22 0.4632066606 41.5632066606
23 0.2892361204 41.8524427810
24 0.0971942929 41.9496370739
25 0.0265287669 41.9761658408
26 0.0043073294 41.9804731702
27 0.0032706023 41.9837437725
28 0.0028310713 41.9865748438
29 0.0026854259 41.9892602697
30 0.0025720359 41.9918323056
31 0.0014066285 41.9932389342
32 0.0010884585 41.9943273926
33 0.0007111660 41.9950385586
34 0.0006821920 41.9957207506
35 0.0006337582 41.9963545088
36 0.0004926786 41.9968471874
37 0.0004853055 41.9973324929
38 0.0003592162 41.9976917092
39 0.0002911296 41.9979828388
40 0.0002576096 41.9982404484
41 0.0002395536 41.9984800019
42 0.0002364950 41.9987164969
43 0.0001877190 41.9989042159
44 0.0001843062 41.9990885221
45 0.0001132690 41.9992017911
46 0.0001006115 41.9993024027
47 0.0000732145 41.9993756172
48 0.0000672042 41.9994428213
49 0.0000592288 41.9995020501
50 0.0000514603 41.9995535105
51 0.0000497113 41.9996032218
52 0.0000457631 41.9996489849
53 0.0000420911 41.9996910760
54 0.0000371472 41.9997282232
55 0.0000348626 41.9997630859
56 0.0000330568 41.9997961427
57 0.0000278013 41.9998239439
58 0.0000218102 41.9998457541
59 0.0000175434 41.9998632975
60 0.0000166300 41.9998799275
61 0.0000154638 41.9998953914
62 0.0000137840 41.9999091753
63 0.0000127350 41.9999219103
64 0.0000099771 41.9999318875
65 0.0000088295 41.9999407169
66 0.0000082909 41.9999490078
67 0.0000081823 41.9999571901
68 0.0000064072 41.9999635973
69 0.0000057641 41.9999693614
70 0.0000044850 41.9999738464
71 0.0000036061 41.9999774525
72 0.0000034233 41.9999808758
73 0.0000029161 41.9999837919
74 0.0000024759 41.9999862678
75 0.0000024514 41.9999887192
76 0.0000023724 41.9999910916
77 0.0000020084 41.9999931000
78 0.0000011796 41.9999942796
79 0.0000011505 41.9999954301
80 0.0000009171 41.9999963472
81 0.0000007989 41.9999971461
82 0.0000004918 41.9999976380
83 0.0000003357 41.9999979736
84 0.0000003309 41.9999983046
85 0.0000002483 41.9999985529
86 0.0000002322 41.9999987851
87 0.0000002122 41.9999989973
88 0.0000002063 41.9999992036
89 0.0000001438 41.9999993474
90 0.0000001251 41.9999994726
91 0.0000001165 41.9999995891
92 0.0000000946 41.9999996836
93 0.0000000760 41.9999997596
94 0.0000000476 41.9999998071
95 0.0000000453 41.9999998524
96 0.0000000451 41.9999998975
97 0.0000000320 41.9999999295
98 0.0000000295 41.9999999590
99 0.0000000210 41.9999999800
100 0.0000000107 41.9999999907
101 0.0000000069 41.9999999976
102 0.0000000022 41.9999999998
103 0.0000000002 42.0000000000
104 0.0000000000 42.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.224808 GB ] [ VIRT MEM : 7.283638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.113189 s ] [ CPU TIME: 2737.157922 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.137821 GB ] [ VIRT MEM : 5.127689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.281164 s ] [ CPU TIME: 11.746879 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.224808 GB ] [ VIRT MEM : 7.283638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.114213 s ] [ CPU TIME: 2737.230536 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.137821 GB ] [ VIRT MEM : 5.127689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.282166 s ] [ CPU TIME: 11.815552 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:02:09
Wall time: 0:00:11

432
pyrazine/cc-pvdz/pyrazine.scf.out
View File

@ -1,4 +1,4 @@
Date: 04/11/2020 09:56:52
Date: 10/11/2020 10:00:11
===============
Quantum Package
===============
@ -9,75 +9,62 @@ Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : pyrazine
Task server running : tcp://172.28.0.244:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.022448 s ] [ CPU TIME: 0.038786 s ] <<<<< ..
Task server running : tcp://172.28.1.81:41279
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046358 s ] [ CPU TIME: 0.039857 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.008987 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000726 s ] [ CPU TIME: 0.013861 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
* mo_num 104
Read mo_coef
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061847 s ] [ CPU TIME: 0.040605 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076682 s ] [ CPU TIME: 0.041585 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077285 s ] [ CPU TIME: 0.042014 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011250 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.111619 s ] [ CPU TIME: 5.837005 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.010803 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.124714 s ] [ CPU TIME: 0.967554 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011799 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.207188 s ] [ CPU TIME: 12.598480 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.134908 s ] [ CPU TIME: 1.457230 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011837 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.211228 s ] [ CPU TIME: 12.848233 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011139 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.139078 s ] [ CPU TIME: 1.676696 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011879 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.215238 s ] [ CPU TIME: 13.092491 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011147 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.142512 s ] [ CPU TIME: 1.882248 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011887 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.218545 s ] [ CPU TIME: 13.310127 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011307 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.147237 s ] [ CPU TIME: 2.177041 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.012054 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.252680 s ] [ CPU TIME: 15.689130 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011307 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.157884 s ] [ CPU TIME: 2.868113 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.012054 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.253828 s ] [ CPU TIME: 15.770224 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.011330 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.161619 s ] [ CPU TIME: 3.109828 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.012081 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.256337 s ] [ CPU TIME: 15.945996 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164619 s ] [ CPU TIME: 3.308278 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.012100 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.258823 s ] [ CPU TIME: 16.120535 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.167301 s ] [ CPU TIME: 3.484929 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.012100 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.261601 s ] [ CPU TIME: 16.313715 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
@ -98,143 +85,130 @@ H 1.000000 0.000000 2.057184 -1.244806
H 1.000000 0.000000 -2.057184 -1.244806
================ ============ ============ ============ ============
* mo_label Natural
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.014793 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.278487 s ] [ CPU TIME: 17.495241 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.014793 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.279777 s ] [ CPU TIME: 17.585248 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.014793 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.280564 s ] [ CPU TIME: 17.640241 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.171737 s ] [ CPU TIME: 3.781076 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.014900 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.284613 s ] [ CPU TIME: 17.922916 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.011555 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.179480 s ] [ CPU TIME: 4.285595 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.291262 s ] [ CPU TIME: 18.379504 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.011799 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.181018 s ] [ CPU TIME: 4.388289 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.291603 s ] [ CPU TIME: 18.403247 s ] <<<<< ..
* mo_num 104
* Nuclear repulsion energy 209.0820443771775
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.294504 s ] [ CPU TIME: 11.984709 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.295234 s ] [ CPU TIME: 12.034059 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.292911 s ] [ CPU TIME: 18.494016 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.295949 s ] [ CPU TIME: 12.082436 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.016056 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.294035 s ] [ CPU TIME: 18.572226 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.317603 s ] [ CPU TIME: 13.530348 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.016056 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.295683 s ] [ CPU TIME: 18.686879 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.376687 s ] [ CPU TIME: 17.481683 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.016449 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.297159 s ] [ CPU TIME: 18.789696 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.377656 s ] [ CPU TIME: 17.547505 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.016449 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.297979 s ] [ CPU TIME: 18.846878 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 112.418842315674 MB
Number of AO integrals : 9711827
cpu time : 366.595469000000 s
wall time : 5.86772394180298 s ( x 62.4766046657873 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
cpu time : 349.234772000000 s
wall time : 5.59250211715698 s ( x 62.4469628591822 )
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.164585 GB ] [ VIRT MEM : 5.303703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.314765 s ] [ CPU TIME: 388.951007 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.165295 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.930901 s ] [ CPU TIME: 370.958687 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.167931 GB ] [ VIRT MEM : 5.438202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.321476 s ] [ CPU TIME: 389.412543 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.165359 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.934762 s ] [ CPU TIME: 371.225654 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.167931 GB ] [ VIRT MEM : 5.438202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.321993 s ] [ CPU TIME: 389.449371 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.165359 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.935542 s ] [ CPU TIME: 371.281386 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.171131 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.451817 s ] [ CPU TIME: 398.072389 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.171131 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.452172 s ] [ CPU TIME: 398.098392 s ] <<<<< ..
* Nuclear repulsion energy 209.0820443771775
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.174938 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.515651 s ] [ CPU TIME: 402.591996 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.165359 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.936292 s ] [ CPU TIME: 371.335068 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.174950 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.519518 s ] [ CPU TIME: 402.865863 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.940300 s ] [ CPU TIME: 371.599827 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.520968 s ] [ CPU TIME: 402.968349 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.941699 s ] [ CPU TIME: 371.698655 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.521733 s ] [ CPU TIME: 403.022402 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.942441 s ] [ CPU TIME: 371.751048 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.522495 s ] [ CPU TIME: 403.075846 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.943179 s ] [ CPU TIME: 371.803089 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.441101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.522949 s ] [ CPU TIME: 403.107969 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.438667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.943590 s ] [ CPU TIME: 371.831921 s ] <<<<< ..
Energy of the guess = -248.550726625465
Energy of the guess = -262.703010944997
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -261.4818703793 -12.9311437538 0.4647151577 0.0000000000 1
2 -262.0831609273 -0.6012905480 0.2634112865 0.0000000000 2
3 -262.2817044719 -0.1985435447 0.0432183583 0.0000000000 3
4 -262.2879916725 -0.0062872006 0.0210754643 0.0000000000 4
5 -262.2892736833 -0.0012820108 0.0079854167 0.0000000000 5
6 -262.2894442956 -0.0001706123 0.0016211584 0.0000000000 6
7 -262.2894536655 -0.0000093699 0.0005059583 0.0000000000 7
8 -262.2894537719 -0.0000001064 0.0010474641 0.5000000000 0
9 -262.2894542362 -0.0000004643 0.0005541421 0.2500000000 1
10 -262.2894546020 -0.0000003658 0.0003893982 0.1250000000 0
11 -262.2894548148 -0.0000002128 0.0002402589 0.0625000000 1
12 -262.2894549059 -0.0000000910 0.0001335684 0.0312500000 0
13 -262.2894549365 -0.0000000306 0.0000695011 0.0156250000 1
14 -262.2894549452 -0.0000000088 0.0000348956 0.0078125000 0
15 -262.2894549476 -0.0000000023 0.0000172419 0.0039062500 1
16 -262.2894549467 0.0000000009 0.0000250295 0.0078125000 0
17 -262.2894549479 -0.0000000012 0.0000125477 0.0039062500 1
18 -262.2894549482 -0.0000000003 0.0000060943 0.0019531250 0
19 -262.2894549483 -0.0000000001 0.0000030383 0.0009765625 1
1 -262.7030109450 -0.0000000000 0.0000001463 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.168201 GB ] [ VIRT MEM : 5.438667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.988346 s ] [ CPU TIME: 375.031933 s ] <<<<< ..
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.176819 GB ] [ VIRT MEM : 5.441101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.420848 s ] [ CPU TIME: 667.241039 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.169956 GB ] [ VIRT MEM : 5.438850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.116018 s ] [ CPU TIME: 383.554222 s ] <<<<< ..
MOs are now **Canonical**
@ -242,120 +216,120 @@ Eigenvalues
-----------
======== ================
1 -15.5839338268
2 -15.5838961264
3 -11.2990674030
4 -11.2990356893
5 -11.2979591258
6 -11.2979413954
7 -1.2974224930
8 -1.2109402633
9 -1.0502264350
10 -0.8914334708
11 -0.8846041680
12 -0.7144936226
13 -0.6844620017
14 -0.6754779105
15 -0.5956611336
16 -0.5943930705
17 -0.5496233782
18 -0.4928875046
19 -0.3904608107
20 -0.3830066256
21 -0.2024664294
22 -0.1142887204
23 0.1349214532
24 0.1955695368
25 0.2072336048
26 0.2391254276
27 0.2422025625
28 0.2815923933
29 0.3367374803
30 0.4382242800
31 0.4527527002
32 0.4612689470
33 0.5934123178
34 0.6111912106
35 0.6374930718
36 0.6461386523
37 0.6634870244
38 0.7108777587
39 0.7119107615
40 0.7245369893
41 0.7569387053
42 0.7777872887
43 0.7879285806
44 0.8067195863
45 0.8500189883
46 0.9114619036
47 0.9417895543
48 0.9572494918
49 0.9807467654
50 1.0691423789
51 1.0691887430
52 1.0709752578
53 1.0927007274
54 1.1123548789
55 1.1425148277
56 1.1505558465
57 1.1889315797
58 1.1993346093
59 1.2615389002
60 1.2850286926
61 1.3126522687
62 1.3797131576
63 1.4001639317
64 1.4162896972
65 1.4329053314
66 1.5225063316
67 1.5884973356
68 1.6359438899
69 1.7402299671
70 1.8050097748
71 1.8164693439
72 1.8268774029
73 1.8358956546
74 1.8889284596
75 1.9045871683
76 1.9185272349
77 1.9197972170
78 1.9615351397
79 1.9718502546
80 2.0327040148
81 2.1164933909
82 2.1317849849
83 2.2083023567
84 2.2353697324
85 2.2598267749
86 2.2835113584
87 2.3437881816
88 2.4465467698
89 2.4656796513
90 2.5203163039
91 2.5303936594
92 2.5517586420
93 2.7024983895
94 2.8092215821
95 2.8496133869
96 2.8619390325
97 2.8783293400
98 2.8944516606
99 3.1137507990
100 3.1656339826
101 3.2037684621
102 3.2184141037
103 3.3211628587
104 3.7580709015
1 -15.5950841990
2 -15.5950630204
3 -11.2871365673
4 -11.2870969200
5 -11.2859250433
6 -11.2859152788
7 -1.3085040758
8 -1.2204500800
9 -1.0540882665
10 -0.9024940345
11 -0.8878053045
12 -0.7263121712
13 -0.7020094593
14 -0.6764771914
15 -0.6089187869
16 -0.5724000631
17 -0.5485129547
18 -0.4987223423
19 -0.4326781271
20 -0.4091970842
21 -0.3577833549
22 0.0927443286
23 0.1216705721
24 0.1957464933
25 0.2089398273
26 0.2424194161
27 0.2471508106
28 0.3306657759
29 0.3320740342
30 0.4341341399
31 0.4590972407
32 0.4636990017
33 0.5785536963
34 0.6078428457
35 0.6327495382
36 0.6408453045
37 0.6550976338
38 0.7007492109
39 0.7030937799
40 0.7097068691
41 0.7498893046
42 0.7717211956
43 0.7783767337
44 0.8018308558
45 0.8582236161
46 0.9112357891
47 0.9381628970
48 0.9538534506
49 0.9781890251
50 1.0721947945
51 1.0738058989
52 1.0769261831
53 1.1037956244
54 1.1095557808
55 1.1443336349
56 1.1667959975
57 1.1829247717
58 1.1930358730
59 1.2575894520
60 1.2757183353
61 1.3198525112
62 1.3797093373
63 1.3963368603
64 1.4129546561
65 1.4279483393
66 1.5219426150
67 1.5835624430
68 1.6268184874
69 1.7427144363
70 1.8067847158
71 1.8222285148
72 1.8252943009
73 1.8413402439
74 1.8879348737
75 1.9060700224
76 1.9157660589
77 1.9177801933
78 1.9618326880
79 1.9716490954
80 2.0262550870
81 2.1092051445
82 2.1240967659
83 2.2095638343
84 2.2313782220
85 2.2612677777
86 2.2781352871
87 2.3474949700
88 2.4476313197
89 2.4706952760
90 2.5276077931
91 2.5387660873
92 2.5488935803
93 2.6997824938
94 2.8179050946
95 2.8514477401
96 2.8562876245
97 2.8771196939
98 2.8988501526
99 3.1315069451
100 3.1766624961
101 3.2041387597
102 3.2359888924
103 3.3252468940
104 3.7732923239
======== ================
.. >>>>> [ RES MEM : 0.177052 GB ] [ VIRT MEM : 5.579823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.427656 s ] [ CPU TIME: 667.722789 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.171856 GB ] [ VIRT MEM : 5.577572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.122637 s ] [ CPU TIME: 384.018657 s ] <<<<< ..
* SCF energy -262.2894549483031
* SCF energy -262.7030109449970
.. >>>>> [ RES MEM : 0.177113 GB ] [ VIRT MEM : 5.579823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.539869 s ] [ CPU TIME: 674.986200 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.172337 GB ] [ VIRT MEM : 5.577572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.262619 s ] [ CPU TIME: 393.184157 s ] <<<<< ..
Wall time: 0:00:14
Wall time: 0:00:08

63
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slurmstepd: error: *** JOB 490134 ON olympecomp226 CANCELLED AT 2020-11-10T09:52:16 ***

396
pyrazine/cc-pvdz/slurm-493750.out Normal file
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@ -0,0 +1,396 @@
+ INPUT=pyrazine
+ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
++ QP_ROOT=/NOT/FOUND
++ case "$(ps -p $$ -ocomm=)" in
+++ ps -p 36986 -ocomm=
+++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]'
++ QP_ROOT=/users/p18005/veril/tmpdir/qp2
+++ cd /users/p18005/veril/tmpdir/qp2
+++ pwd -P
++ export QP_ROOT=/tmpdir/veril/qp2
++ QP_ROOT=/tmpdir/veril/qp2
++ WD=/users/p18005/veril/tmpdir/Ec/pyrazine/cc-pvdz
++ cd /tmpdir/veril/qp2/etc
++ for SCRIPT in '*.rc'
++ source 00.qp_root.rc
+++ export QP_ROOT=/tmpdir/veril/qp2
+++ QP_ROOT=/tmpdir/veril/qp2
++ for SCRIPT in '*.rc'
++ source autocomplete.rc
++++ ps -p 36986 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
++ for SCRIPT in '*.rc'
++ source configure.rc
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 36986 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ complete -F _configure_Complete configure
++ for SCRIPT in '*.rc'
++ source ezfio.rc
+++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 36986 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
++ for SCRIPT in '*.rc'
++ source irpf90.rc
+++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++ export PATH=/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ PATH=/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 36986 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
++ for SCRIPT in '*.rc'
++ source libraries.rc
+++ QP_LIB=
++ for SCRIPT in '*.rc'
++ source local.rc
++ for SCRIPT in '*.rc'
++ source ninja.rc
+++ export NINJA=/tmpdir/veril/qp2/bin/ninja
+++ NINJA=/tmpdir/veril/qp2/bin/ninja
++ for SCRIPT in '*.rc'
++ source ocaml.rc
+++ [[ -z '' ]]
+++ export OPAMROOT=/tmpdir/veril/qp2/external/opam
+++ OPAMROOT=/tmpdir/veril/qp2/external/opam
+++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
+++ true
++ for SCRIPT in '*.rc'
++ source paths.rc
+++ QP_PYTHON=
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ezfio.rc
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 36986 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source irpf90.rc
++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ export PATH=/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ PATH=/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 36986 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ninja.rc
++++ export NINJA=/tmpdir/veril/qp2/bin/ninja
++++ NINJA=/tmpdir/veril/qp2/bin/ninja
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ocaml.rc
++++ [[ -z /tmpdir/veril/qp2/external/opam ]]
++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
++++ true
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
++++ eval 'value_1=${PYTHONPATH}'
+++++ value_1=
++++ [[ -z '' ]]
++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml
++++ eval 'value_1=${PATH}'
+++++ value_1=/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ [[ -z /usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]]
++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib
++++ eval 'value_1=${LD_LIBRARY_PATH}'
+++++ value_1=/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
++++ [[ -z /usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ]]
++++ echo /tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
+++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
+++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64
++++ eval 'value_1=${LIBRARY_PATH}'
+++++ value_1=/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ [[ -z /usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]]
++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include
++++ eval 'value_1=${C_INCLUDE_PATH}'
+++++ value_1=
++++ [[ -z '' ]]
++++ echo /tmpdir/veril/qp2/include:
+++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:
+++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:
++ for SCRIPT in '*.rc'
++ source qp.rc
++++ ps -p 36986 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
+++ source /tmpdir/veril/qp2/etc/ezfio.rc
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 36986 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
+++ complete -F _qp_Complete qp
++ cd /users/p18005/veril/tmpdir/Ec/pyrazine/cc-pvdz
++ [[ -z /tmpdir/veril/qp2 ]]
+ set -e
+ qp set_file pyrazine
+ case $1 in
+ [[ -d pyrazine ]]
+ ezfio set_file pyrazine
+ case $1 in
+ shift
+ _ezfio_set_file pyrazine
+ _require_first_argument pyrazine
+ [[ -z pyrazine ]]
+ return 0
+ [[ ! -d pyrazine ]]
+ export EZFIO_FILE=pyrazine
+ EZFIO_FILE=pyrazine
+ _ezfio_info 'Set file pyrazine'
+ :
+ return 0
+ qp set determinants n_states 1
+ case $1 in
+ ezfio set determinants n_states 1
+ case $1 in
+ shift
+ _ezfio_set determinants n_states 1
+ _require_ezfio_file
+ [[ -z pyrazine ]]
+ [[ ! -d pyrazine ]]
+ _require_first_argument determinants n_states 1
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants n_states 1
+ [[ -z n_states ]]
+ [[ -z 1 ]]
+ echo 1
+ _ezfio_py set determinants n_states
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states
+ return 0
+ qp set determinants read_wf True
+ case $1 in
+ ezfio set determinants read_wf True
+ case $1 in
+ shift
+ _ezfio_set determinants read_wf True
+ _require_ezfio_file
+ [[ -z pyrazine ]]
+ [[ ! -d pyrazine ]]
+ _require_first_argument determinants read_wf True
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants read_wf True
+ [[ -z read_wf ]]
+ [[ -z True ]]
+ echo True
+ _ezfio_py set determinants read_wf
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf
+ return 0
+ qp set determinants s2_eig False
+ case $1 in
+ ezfio set determinants s2_eig False
+ case $1 in
+ shift
+ _ezfio_set determinants s2_eig False
+ _require_ezfio_file
+ [[ -z pyrazine ]]
+ [[ ! -d pyrazine ]]
+ _require_first_argument determinants s2_eig False
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants s2_eig False
+ [[ -z s2_eig ]]
+ [[ -z False ]]
+ _ezfio_py set determinants s2_eig
+ echo False
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig
+ return 0
+ qp set determinants n_det_max 1e7
+ case $1 in
+ ezfio set determinants n_det_max 1e7
+ case $1 in
+ shift
+ _ezfio_set determinants n_det_max 1e7
+ _require_ezfio_file
+ [[ -z pyrazine ]]
+ [[ ! -d pyrazine ]]
+ _require_first_argument determinants n_det_max 1e7
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants n_det_max 1e7
+ [[ -z n_det_max ]]
+ [[ -z 1e7 ]]
+ echo 1e7
+ _ezfio_py set determinants n_det_max
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max
+ return 0
+ qp run scf
+ case $1 in
+ which qp_run
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' pyrazine
++ qp_run scf pyrazine
0.02 % in 1 seconds
+ unset COMMAND
+ qp set_frozen_core
+ case $1 in
+ which qp_set_frozen_core
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' pyrazine
++ qp_set_frozen_core pyrazine
+ unset COMMAND
+ qp set determinants n_states 10
+ case $1 in
+ ezfio set determinants n_states 10
+ case $1 in
+ shift
+ _ezfio_set determinants n_states 10
+ _require_ezfio_file
+ [[ -z pyrazine ]]
+ [[ ! -d pyrazine ]]
+ _require_first_argument determinants n_states 10
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants n_states 10
+ [[ -z n_states ]]
+ [[ -z 10 ]]
+ echo 10
+ _ezfio_py set determinants n_states
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states
+ return 0
+ qp run cis
+ case $1 in
+ which qp_run
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' pyrazine
++ qp_run cis pyrazine
0.02 % in 1 seconds
+ unset COMMAND
+ qp run save_natorb
+ case $1 in
+ which qp_run
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' pyrazine
++ qp_run save_natorb pyrazine
+ unset COMMAND
+ qp run scf
+ case $1 in
+ which qp_run
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' pyrazine
++ qp_run scf pyrazine
0.02 % in 1 seconds
+ unset COMMAND
+ qp set_frozen_core
+ case $1 in
+ which qp_set_frozen_core
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' pyrazine
++ qp_set_frozen_core pyrazine
+ unset COMMAND
+ qp set determinants n_states 1
+ case $1 in
+ ezfio set determinants n_states 1
+ case $1 in
+ shift
+ _ezfio_set determinants n_states 1
+ _require_ezfio_file
+ [[ -z pyrazine ]]
+ [[ ! -d pyrazine ]]
+ _require_first_argument determinants n_states 1
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants n_states 1
+ [[ -z n_states ]]
+ [[ -z 1 ]]
+ _ezfio_py set determinants n_states
+ echo 1
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states
+ return 0
+ qp run fci
+ case $1 in
+ which qp_run
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' pyrazine
++ qp_run fci pyrazine
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