Date: 27/10/2020 10:33:23 =============== 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 : cyclopentadiene Task server running : tcp://172.28.0.116:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.041912 s ] [ CPU TIME: 0.040401 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.069645 s ] [ CPU TIME: 0.041559 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.084091 s ] [ CPU TIME: 0.042368 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.097088 s ] [ CPU TIME: 0.043387 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.097628 s ] [ CPU TIME: 0.043812 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010792 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.128771 s ] [ CPU TIME: 0.114587 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011036 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.156879 s ] [ CPU TIME: 1.684799 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011066 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.161116 s ] [ CPU TIME: 1.921957 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011078 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.164743 s ] [ CPU TIME: 2.151239 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011238 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.169517 s ] [ CPU TIME: 2.465715 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011238 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.188493 s ] [ CPU TIME: 3.734910 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.011269 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.192194 s ] [ CPU TIME: 3.983046 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.011276 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.195562 s ] [ CPU TIME: 4.211090 s ] <<<<< .. .. >>>>> [ RES MEM : 0.011276 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.198402 s ] [ CPU TIME: 4.403450 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 -1.233581 C 6.000000 0.000000 1.175880 -0.300949 C 6.000000 0.000000 -1.175880 -0.300949 C 6.000000 0.000000 0.732987 0.972484 C 6.000000 0.000000 -0.732987 0.972484 H 1.000000 0.879125 0.000000 -1.886063 H 1.000000 -0.879125 0.000000 -1.886063 H 1.000000 0.000000 2.204290 -0.625046 H 1.000000 0.000000 -2.204290 -0.625046 H 1.000000 0.000000 1.346833 1.859276 H 1.000000 0.000000 -1.346833 1.859276 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.011276 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.202513 s ] [ CPU TIME: 4.688570 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.011494 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.210292 s ] [ CPU TIME: 5.226578 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.011738 GB ] [ VIRT MEM : 4.856552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.211876 s ] [ CPU TIME: 5.337819 s ] <<<<< .. * mo_num 100 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.015579 GB ] [ VIRT MEM : 4.950634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.295982 s ] [ CPU TIME: 11.274545 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.015579 GB ] [ VIRT MEM : 4.950634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.296747 s ] [ CPU TIME: 11.328726 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.015579 GB ] [ VIRT MEM : 4.950634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.297531 s ] [ CPU TIME: 11.383901 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015579 GB ] [ VIRT MEM : 4.950634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.325213 s ] [ CPU TIME: 13.344369 s ] <<<<< .. AO map initialized : 15487395 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016201 GB ] [ VIRT MEM : 4.950634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.328066 s ] [ CPU TIME: 13.546148 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016201 GB ] [ VIRT MEM : 4.950634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.329065 s ] [ CPU TIME: 13.617116 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 126.203941345215 MB Number of AO integrals : 10501265 cpu time : 297.233018000000 s wall time : 4.88083410263062 s ( x 60.8979964797002 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.190746 GB ] [ VIRT MEM : 5.337711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.278629 s ] [ CPU TIME: 315.685163 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.193264 GB ] [ VIRT MEM : 5.468254 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.284474 s ] [ CPU TIME: 316.079364 s ] <<<<< .. .. >>>>> [ RES MEM : 0.193264 GB ] [ VIRT MEM : 5.468254 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.284957 s ] [ CPU TIME: 316.113601 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.196396 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.406574 s ] [ CPU TIME: 323.964528 s ] <<<<< .. .. >>>>> [ RES MEM : 0.196396 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.406917 s ] [ CPU TIME: 323.989145 s ] <<<<< .. * Nuclear repulsion energy 156.8900158761648 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.199402 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.466542 s ] [ CPU TIME: 328.234842 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.199421 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.469377 s ] [ CPU TIME: 328.438591 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.199421 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.470762 s ] [ CPU TIME: 328.537752 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.199421 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.471523 s ] [ CPU TIME: 328.591934 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.199421 GB ] [ VIRT MEM : 5.468437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.472270 s ] [ CPU TIME: 328.645617 s ] <<<<< .. .. >>>>> [ RES MEM : 0.199421 GB ] [ VIRT MEM : 5.470917 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.472708 s ] [ CPU TIME: 328.676954 s ] <<<<< .. Energy of the guess = -180.277661802919 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -192.0618326042 -11.7841708013 0.3847651671 0.0000000000 1 2 -192.6553628779 -0.5935302737 0.1765283863 0.0000000000 2 3 -192.8010072671 -0.1456443891 0.0345640317 0.0000000000 3 4 -192.8074246828 -0.0064174157 0.0133823643 0.0000000000 4 5 -192.8082214402 -0.0007967574 0.0068328365 0.0000000000 5 6 -192.8083117437 -0.0000903035 0.0013375712 0.0000000000 6 7 -192.8083191320 -0.0000073883 0.0004738281 0.0000000000 7 8 -192.8083195635 -0.0000004315 0.0001767231 0.0000000000 8 9 -192.8083197517 -0.0000001882 0.0002199111 0.5000000000 0 10 -192.8083197727 -0.0000000210 0.0000579347 0.2500000000 1 11 -192.8083197808 -0.0000000081 0.0000363329 0.1250000000 0 12 -192.8083197837 -0.0000000030 0.0000192823 0.0625000000 1 13 -192.8083197846 -0.0000000009 0.0000090288 0.0312500000 0 14 -192.8083197848 -0.0000000002 0.0000039400 0.0156250000 1 15 -192.8083197849 -0.0000000001 0.0000016699 0.0078125000 0 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.202194 GB ] [ VIRT MEM : 5.470917 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.415236 s ] [ CPU TIME: 528.034533 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2325459523 2 -11.2294883425 3 -11.2288540596 4 -11.2270787811 5 -11.2269981266 6 -1.1491306930 7 -0.9618214368 8 -0.9540190993 9 -0.7528412093 10 -0.7250929734 11 -0.6927076194 12 -0.5911349685 13 -0.5570314086 14 -0.5234015774 15 -0.5047580323 16 -0.4994299701 17 -0.4103095932 18 -0.3041761340 19 0.1306138044 20 0.1947988609 21 0.2282794160 22 0.2335225124 23 0.2472701438 24 0.2528025300 25 0.2559142350 26 0.2621334973 27 0.3683314787 28 0.3815397697 29 0.4564404007 30 0.4658343041 31 0.5928607311 32 0.6155456801 33 0.6591520399 34 0.6922038246 35 0.7068482764 36 0.7322741743 37 0.7475816244 38 0.7479206868 39 0.7598635524 40 0.7902017893 41 0.8203917981 42 0.8377323035 43 0.8514091950 44 0.8802242248 45 0.8920079971 46 0.9150850761 47 0.9404582201 48 0.9645808302 49 0.9887585777 50 1.0250775587 51 1.0750115341 52 1.1358174971 53 1.1732245381 54 1.1751129720 55 1.2383332859 56 1.2478019370 57 1.2811481434 58 1.3139567160 59 1.3376863316 60 1.4598749845 61 1.5063058998 62 1.5271616982 63 1.6192427754 64 1.6212158396 65 1.7511338296 66 1.7516655585 67 1.8008646757 68 1.8105118477 69 1.8509003684 70 1.8807220178 71 1.9240187612 72 1.9473586709 73 1.9591771193 74 2.0011153424 75 2.0286144642 76 2.0352983051 77 2.0470948006 78 2.0500439848 79 2.0986193505 80 2.0999427644 81 2.1318940231 82 2.1831910985 83 2.1984760371 84 2.3022657398 85 2.3025237064 86 2.3763979624 87 2.4245159315 88 2.4667579691 89 2.5043854928 90 2.5554270790 91 2.6132072346 92 2.7612328334 93 2.7727721624 94 2.8034968418 95 2.8901268004 96 2.9133729868 97 2.9412279420 98 2.9751121903 99 3.3061900609 100 3.6234276482 ======== ================ .. >>>>> [ RES MEM : 0.202374 GB ] [ VIRT MEM : 5.609638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.421763 s ] [ CPU TIME: 528.496695 s ] <<<<< .. * SCF energy -192.8083197848772 .. >>>>> [ RES MEM : 0.202442 GB ] [ VIRT MEM : 5.609638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.547614 s ] [ CPU TIME: 536.765404 s ] <<<<< .. Wall time: 0:00:12