Date: 11/05/2021 17:27:40 =============== Quantum Package =============== Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 Git Date : Fri Apr 23 23:57:13 2021 +0200 Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e EZFIO Dir : pyridine Task server running : tcp://10.131.16.49:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012642 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001114 s ] [ CPU TIME: 0.030765 s ] <<<<< .. * mo_num 109 Read mo_coef .. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. .. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.104895 s ] [ CPU TIME: 4.960540 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.107096 s ] [ CPU TIME: 5.241563 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017220 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.298624 s ] [ CPU TIME: 24.339252 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017220 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.299520 s ] [ CPU TIME: 24.453855 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017220 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.300477 s ] [ CPU TIME: 24.576002 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.017288 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.311921 s ] [ CPU TIME: 25.955828 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.017330 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.375185 s ] [ CPU TIME: 33.961382 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.017353 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.417573 s ] [ CPU TIME: 39.266277 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017525 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.425270 s ] [ CPU TIME: 40.229167 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017525 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.493879 s ] [ CPU TIME: 48.942712 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.017551 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.521914 s ] [ CPU TIME: 52.505517 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.017563 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.526115 s ] [ CPU TIME: 53.039128 s ] <<<<< .. .. >>>>> [ RES MEM : 0.017570 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.530847 s ] [ CPU TIME: 53.637732 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 -1.409999 C 6.000000 0.000000 1.193268 -0.698884 C 6.000000 0.000000 -1.193268 -0.698884 C 6.000000 0.000000 1.139840 0.691474 C 6.000000 0.000000 -1.139840 0.691474 N 7.000000 0.000000 0.000000 1.390566 H 1.000000 0.000000 0.000000 -2.490528 H 1.000000 0.000000 2.147235 -1.204542 H 1.000000 0.000000 -2.147235 -1.204542 H 1.000000 0.000000 2.053520 1.271833 H 1.000000 0.000000 -2.053520 1.271833 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0797 Angstrom .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.628275 s ] [ CPU TIME: 65.966464 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.639311 s ] [ CPU TIME: 67.373032 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 0.020439 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.642679 s ] [ CPU TIME: 67.803415 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.020439 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.679305 s ] [ CPU TIME: 72.456549 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020641 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.685535 s ] [ CPU TIME: 73.250680 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020641 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.693026 s ] [ CPU TIME: 74.202423 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020641 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.693964 s ] [ CPU TIME: 74.322020 s ] <<<<< .. AO map initialized : 22247785 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.021366 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.695476 s ] [ CPU TIME: 74.515433 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.021366 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.696595 s ] [ CPU TIME: 74.657979 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.025604 GB ] [ VIRT MEM : 9.061378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.826706 s ] [ CPU TIME: 85.174243 s ] <<<<< .. Sorting the map AO integrals provided: Size of AO map : 137.946691513062 MB Number of AO integrals : 11682772 cpu time : 365.111843000000 s wall time : 3.66821098327637 s ( x 99.5340357096608 ) .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.384591 s ] [ CPU TIME: 442.214022 s ] <<<<< .. .. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.384913 s ] [ CPU TIME: 442.258857 s ] <<<<< .. * Nuclear repulsion energy 206.5219775698413 * mo_label Canonical .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.443143 s ] [ CPU TIME: 449.656198 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.444282 s ] [ CPU TIME: 449.801207 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.445356 s ] [ CPU TIME: 449.937199 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 0.235001 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.592827 s ] [ CPU TIME: 468.661196 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.236984 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.651414 s ] [ CPU TIME: 474.712041 s ] <<<<< .. .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.238125 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.797535 s ] [ CPU TIME: 493.414200 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.238125 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.798561 s ] [ CPU TIME: 493.545698 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.238125 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.799557 s ] [ CPU TIME: 493.671754 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.238125 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.992446 s ] [ CPU TIME: 498.899222 s ] <<<<< .. Read mo_occ .. >>>>> [ RES MEM : 0.241096 GB ] [ VIRT MEM : 9.322617 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.607296 s ] [ CPU TIME: 502.549201 s ] <<<<< .. Energy of the guess = -246.715184706761 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -246.7151847068 -0.0000000000 0.0000038810 0.0000000000 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.253284 GB ] [ VIRT MEM : 9.322617 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.251999 s ] [ CPU TIME: 570.883465 s ] <<<<< .. ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.253456 GB ] [ VIRT MEM : 9.322742 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.594856 s ] [ CPU TIME: 637.780545 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -15.5657907498 2 -11.2765252360 3 -11.2765095971 4 -11.2618816054 5 -11.2442143270 6 -11.2441650836 7 -1.2570198175 8 -1.0894208732 9 -1.0331309157 10 -0.8574271704 11 -0.8544887456 12 -0.7194123185 13 -0.6577052980 14 -0.6517667138 15 -0.5957978646 16 -0.5739400796 17 -0.5384064862 18 -0.5167290591 19 -0.4143726492 20 -0.3805939062 21 -0.3453261534 22 0.1172116841 23 0.1316189974 24 0.1831569844 25 0.2146176579 26 0.2292380892 27 0.2535163893 28 0.2609158675 29 0.3417110069 30 0.3830807536 31 0.4356121018 32 0.4671578530 33 0.4730775236 34 0.5524228060 35 0.5764545861 36 0.6374023848 37 0.6667739335 38 0.6875603047 39 0.7181872617 40 0.7245006542 41 0.7270367143 42 0.7307680182 43 0.7336758103 44 0.7899704305 45 0.8062115093 46 0.8136716115 47 0.8485297590 48 0.8507715019 49 0.8782556256 50 0.9450731470 51 0.9694652601 52 0.9923340578 53 1.0575173678 54 1.0851168923 55 1.0874153965 56 1.1395412781 57 1.1619341991 58 1.1673858964 59 1.1937598503 60 1.2161905201 61 1.2247221740 62 1.2456735976 63 1.2750718706 64 1.3145735803 65 1.3470907168 66 1.3720716246 67 1.4383193307 68 1.4997175612 69 1.5093347143 70 1.5618796823 71 1.7436807603 72 1.7471089130 73 1.7482186002 74 1.7693994750 75 1.8441200818 76 1.8455024598 77 1.8894755245 78 1.8999882695 79 1.9116265725 80 1.9227588524 81 1.9699690402 82 1.9940618106 83 2.0217634666 84 2.0261691594 85 2.0666324998 86 2.1316410494 87 2.1632627515 88 2.1763590922 89 2.2226067133 90 2.2362678836 91 2.2742059187 92 2.2756487952 93 2.2946987611 94 2.3621541342 95 2.4289596212 96 2.5418375677 97 2.6493465073 98 2.7336103773 99 2.7740920728 100 2.7907565897 101 2.8051948259 102 2.8221596419 103 2.9112051510 104 3.0515425005 105 3.0941448077 106 3.2199437678 107 3.2723177047 108 3.3028321195 109 3.9126253350 ======== ================ .. >>>>> [ RES MEM : 0.253635 GB ] [ VIRT MEM : 9.322742 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.606492 s ] [ CPU TIME: 639.275469 s ] <<<<< .. * SCF energy -246.7151847068035 .. >>>>> [ RES MEM : 0.254036 GB ] [ VIRT MEM : 9.322742 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.456053 s ] [ CPU TIME: 690.935534 s ] <<<<< .. Wall time: 0:00:15