Date: 07/11/2020 16:36:27 =============== 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 : pyridine Task server running : tcp://172.28.1.106:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.057356 s ] [ CPU TIME: 0.038356 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.075827 s ] [ CPU TIME: 0.039487 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.085834 s ] [ CPU TIME: 0.040417 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.097709 s ] [ CPU TIME: 0.041592 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.098377 s ] [ CPU TIME: 0.042035 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010788 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.118866 s ] [ CPU TIME: 0.119356 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011066 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.169180 s ] [ CPU TIME: 2.646338 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011116 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.173735 s ] [ CPU TIME: 2.899237 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011127 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.177212 s ] [ CPU TIME: 3.115880 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.181958 s ] [ CPU TIME: 3.424425 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.192235 s ] [ CPU TIME: 4.116697 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.011311 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.196090 s ] [ CPU TIME: 4.375641 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.011326 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.199670 s ] [ CPU TIME: 4.618673 s ] <<<<< .. .. >>>>> [ RES MEM : 0.011326 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.202505 s ] [ CPU TIME: 4.810199 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 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.011326 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.207573 s ] [ CPU TIME: 5.157847 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.011539 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.216065 s ] [ CPU TIME: 5.738441 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.011784 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.217785 s ] [ CPU TIME: 5.857504 s ] <<<<< .. * mo_num 109 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.303337 s ] [ CPU TIME: 11.782382 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.304140 s ] [ CPU TIME: 11.839218 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.304973 s ] [ CPU TIME: 11.897844 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.329905 s ] [ CPU TIME: 13.638812 s ] <<<<< .. AO map initialized : 22247785 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017246 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.333004 s ] [ CPU TIME: 13.855024 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.017246 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.333959 s ] [ CPU TIME: 13.921637 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 137.213602066040 MB Number of AO integrals : 11653582 cpu time : 405.540702000000 s wall time : 6.49633693695068 s ( x 62.4260573205978 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.185471 GB ] [ VIRT MEM : 5.331108 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.879195 s ] [ CPU TIME: 422.935156 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.189640 GB ] [ VIRT MEM : 5.437916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.885070 s ] [ CPU TIME: 423.348220 s ] <<<<< .. .. >>>>> [ RES MEM : 0.189640 GB ] [ VIRT MEM : 5.437916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.885556 s ] [ CPU TIME: 423.383192 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.192295 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.019239 s ] [ CPU TIME: 432.262683 s ] <<<<< .. .. >>>>> [ RES MEM : 0.192295 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.019605 s ] [ CPU TIME: 432.289195 s ] <<<<< .. * Nuclear repulsion energy 206.5219773518949 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.196762 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.067841 s ] [ CPU TIME: 435.752971 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.196777 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.070946 s ] [ CPU TIME: 435.975997 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.196815 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.072642 s ] [ CPU TIME: 436.097516 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.196815 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.073425 s ] [ CPU TIME: 436.153651 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.196815 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.074192 s ] [ CPU TIME: 436.208305 s ] <<<<< .. .. >>>>> [ RES MEM : 0.196815 GB ] [ VIRT MEM : 5.441067 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.074666 s ] [ CPU TIME: 436.242278 s ] <<<<< .. Energy of the guess = -233.908091775442 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -245.8574818576 -11.9493900822 0.3760568112 0.0000000000 1 2 -246.4944588798 -0.6369770222 0.2091324173 0.0000000000 2 3 -246.7062012909 -0.2117424111 0.0390091460 0.0000000000 3 4 -246.7129606167 -0.0067593257 0.0302799656 0.0000000000 4 5 -246.7150074087 -0.0020467920 0.0040237841 0.0000000000 5 6 -246.7151355876 -0.0001281789 0.0023073174 0.0000000000 6 7 -246.7151658762 -0.0000302886 0.0013897081 0.0000000000 7 8 -246.7151815582 -0.0000156820 0.0006621635 0.0000000000 8 9 -246.7151834883 -0.0000019301 0.0005813295 0.0000000000 9 10 -246.7151837613 -0.0000002729 0.0004515901 0.0000000000 10 11 -246.7151839518 -0.0000001906 0.0005724456 0.5000000000 0 12 -246.7151841633 -0.0000002115 0.0003423365 0.2500000000 1 13 -246.7151843567 -0.0000001934 0.0002628794 0.1250000000 0 14 -246.7151845086 -0.0000001518 0.0001875317 0.0625000000 1 15 -246.7151846058 -0.0000000973 0.0001269895 0.0312500000 0 16 -246.7151846590 -0.0000000531 0.0000838934 0.0156250000 1 17 -246.7151847070 -0.0000000480 0.0000098162 0.0078125000 2 18 -246.7151847073 -0.0000000004 0.0000038837 0.0039062500 3 19 -246.7151847074 -0.0000000001 0.0000007887 0.0019531250 4 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.200386 GB ] [ VIRT MEM : 5.441067 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.505145 s ] [ CPU TIME: 698.799543 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -15.5657835949 2 -11.2765238179 3 -11.2765081786 4 -11.2618852085 5 -11.2442166924 6 -11.2441674523 7 -1.2570176858 8 -1.0894217961 9 -1.0331309314 10 -0.8574275889 11 -0.8544883602 12 -0.7194124821 13 -0.6577051152 14 -0.6517671832 15 -0.5957980625 16 -0.5739404479 17 -0.5384059037 18 -0.5167292701 19 -0.4143704944 20 -0.3805938559 21 -0.3453263285 22 0.1172116686 23 0.1316190003 24 0.1831564921 25 0.2146174936 26 0.2292380646 27 0.2535164528 28 0.2609155512 29 0.3417111531 30 0.3830812773 31 0.4356114711 32 0.4671573880 33 0.4730777167 34 0.5524231498 35 0.5764545238 36 0.6374023997 37 0.6667734640 38 0.6875606037 39 0.7181870492 40 0.7244999715 41 0.7270358764 42 0.7307671174 43 0.7336754903 44 0.7899717920 45 0.8062117276 46 0.8136715408 47 0.8485291649 48 0.8507704580 49 0.8782551681 50 0.9450735700 51 0.9694645050 52 0.9923338909 53 1.0575167760 54 1.0851179444 55 1.0874145531 56 1.1395414728 57 1.1619368786 58 1.1673852882 59 1.1937595980 60 1.2161905613 61 1.2247231411 62 1.2456731755 63 1.2750713295 64 1.3145731732 65 1.3470909422 66 1.3720722000 67 1.4383200099 68 1.4997172254 69 1.5093346140 70 1.5618802212 71 1.7436798372 72 1.7471093452 73 1.7482185565 74 1.7693992023 75 1.8441205875 76 1.8455021256 77 1.8894749883 78 1.8999878165 79 1.9116263465 80 1.9227591919 81 1.9699688522 82 1.9940620263 83 2.0217630694 84 2.0261693916 85 2.0666324297 86 2.1316398819 87 2.1632623008 88 2.1763591810 89 2.2226060436 90 2.2362683131 91 2.2742058559 92 2.2756486722 93 2.2946976256 94 2.3621539812 95 2.4289603689 96 2.5418393150 97 2.6493480566 98 2.7336092539 99 2.7740917288 100 2.7907588375 101 2.8051936289 102 2.8221597204 103 2.9112055197 104 3.0515419774 105 3.0941454079 106 3.2199459899 107 3.2723192754 108 3.3028320836 109 3.9126253208 ======== ================ .. >>>>> [ RES MEM : 0.200634 GB ] [ VIRT MEM : 5.611435 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.512743 s ] [ CPU TIME: 699.333682 s ] <<<<< .. * SCF energy -246.7151847074139 .. >>>>> [ RES MEM : 0.200737 GB ] [ VIRT MEM : 5.611435 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.629106 s ] [ CPU TIME: 706.742596 s ] <<<<< .. Wall time: 0:00:16