Date: 12/11/2020 17:08:28 =============== 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 : pyrrole Task server running : tcp://172.28.0.57:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.039424 s ] [ CPU TIME: 0.041921 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.072736 s ] [ CPU TIME: 0.043202 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.081349 s ] [ CPU TIME: 0.044008 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.104200 s ] [ CPU TIME: 0.044833 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.104827 s ] [ CPU TIME: 0.045277 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010799 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.159475 s ] [ CPU TIME: 0.128850 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011055 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.164686 s ] [ CPU TIME: 0.368695 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.169261 s ] [ CPU TIME: 0.630264 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.173359 s ] [ CPU TIME: 0.877693 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011265 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.177452 s ] [ CPU TIME: 1.139352 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011265 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.193196 s ] [ CPU TIME: 2.160866 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.196723 s ] [ CPU TIME: 2.386774 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.200052 s ] [ CPU TIME: 2.606725 s ] <<<<< .. .. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.202925 s ] [ CPU TIME: 2.795588 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.121457 0.331670 C 6.000000 0.000000 -1.121457 0.331670 C 6.000000 0.000000 0.712108 -0.981660 C 6.000000 0.000000 -0.712108 -0.981660 N 7.000000 0.000000 0.000000 1.116217 H 1.000000 0.000000 0.000000 2.118071 H 1.000000 0.000000 2.104265 0.766408 H 1.000000 0.000000 -2.104265 0.766408 H 1.000000 0.000000 1.358539 -1.840675 H 1.000000 0.000000 -1.358539 -1.840675 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.207303 s ] [ CPU TIME: 3.087983 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.214747 s ] [ CPU TIME: 3.577697 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.216171 s ] [ CPU TIME: 3.673552 s ] <<<<< .. * mo_num 95 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.015804 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.331044 s ] [ CPU TIME: 11.459759 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.015804 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.331836 s ] [ CPU TIME: 11.514113 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.015804 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.332676 s ] [ CPU TIME: 11.571487 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015804 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.351627 s ] [ CPU TIME: 12.868341 s ] <<<<< .. AO map initialized : 12753775 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016041 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.353917 s ] [ CPU TIME: 13.027878 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016041 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.354789 s ] [ CPU TIME: 13.088435 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 79.6760711669922 MB Number of AO integrals : 6724568 cpu time : 248.931704000000 s wall time : 3.98052000999451 s ( x 62.5374833878410 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.131767 GB ] [ VIRT MEM : 5.258610 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.380688 s ] [ CPU TIME: 265.172304 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.134338 GB ] [ VIRT MEM : 5.381241 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.386100 s ] [ CPU TIME: 265.543755 s ] <<<<< .. .. >>>>> [ RES MEM : 0.134338 GB ] [ VIRT MEM : 5.381241 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.386620 s ] [ CPU TIME: 265.580238 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.137142 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.527423 s ] [ CPU TIME: 275.053366 s ] <<<<< .. .. >>>>> [ RES MEM : 0.137142 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.527790 s ] [ CPU TIME: 275.079927 s ] <<<<< .. * Nuclear repulsion energy 161.2755759497845 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.140907 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.558313 s ] [ CPU TIME: 277.271474 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.140911 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.560986 s ] [ CPU TIME: 277.463144 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.140923 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.562287 s ] [ CPU TIME: 277.556329 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.140923 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.563085 s ] [ CPU TIME: 277.613355 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.140923 GB ] [ VIRT MEM : 5.381413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.563828 s ] [ CPU TIME: 277.666382 s ] <<<<< .. .. >>>>> [ RES MEM : 0.140923 GB ] [ VIRT MEM : 5.383663 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.564261 s ] [ CPU TIME: 277.697715 s ] <<<<< .. Energy of the guess = -198.487064609722 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -208.3090636807 -9.8219990710 0.3253833252 0.0000000000 1 2 -208.7247396998 -0.4156760191 0.1469861150 0.0000000000 2 3 -208.8248041370 -0.1000644372 0.0268828777 0.0000000000 3 4 -208.8281106619 -0.0033065249 0.0122609867 0.0000000000 4 5 -208.8285446725 -0.0004340106 0.0057116337 0.0000000000 5 6 -208.8286051045 -0.0000604320 0.0013664679 0.0000000000 6 7 -208.8286127236 -0.0000076191 0.0005356774 0.0000000000 7 8 -208.8286139951 -0.0000012715 0.0003205304 0.0000000000 8 9 -208.8286145640 -0.0000005690 0.0003781595 0.5000000000 0 10 -208.8286146186 -0.0000000546 0.0001437380 0.2500000000 1 11 -208.8286146541 -0.0000000355 0.0001098006 0.1250000000 0 12 -208.8286146758 -0.0000000218 0.0000726342 0.0625000000 1 13 -208.8286146868 -0.0000000109 0.0000441399 0.0312500000 0 14 -208.8286146913 -0.0000000046 0.0000253413 0.0156250000 1 15 -208.8286146930 -0.0000000017 0.0000143299 0.0078125000 0 16 -208.8286146936 -0.0000000006 0.0000080099 0.0039062500 1 17 -208.8286146940 -0.0000000003 0.0000005706 0.0019531250 2 18 -208.8286146940 -0.0000000000 0.0000002523 0.0009765625 0 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.143478 GB ] [ VIRT MEM : 5.383663 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.933974 s ] [ CPU TIME: 627.946028 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -15.6048827167 2 -11.2514551045 3 -11.2514157876 4 -11.2084707084 5 -11.2074744093 6 -1.2891815071 7 -1.0375713329 8 -0.9742487555 9 -0.7888801340 10 -0.7637335890 11 -0.7323376768 12 -0.5872422076 13 -0.5785455952 14 -0.5627510470 15 -0.5424896890 16 -0.5215240256 17 -0.3405027303 18 -0.2929027887 19 0.1790317486 20 0.1932587828 21 0.2304529543 22 0.2308230955 23 0.2471412381 24 0.2495049721 25 0.2564955489 26 0.3989847757 27 0.4002232148 28 0.4573393638 29 0.4770705056 30 0.5730942107 31 0.6228030446 32 0.6966112199 33 0.6973163038 34 0.7309013031 35 0.7391421700 36 0.7499869295 37 0.7630732278 38 0.7792167658 39 0.7809902219 40 0.8624224282 41 0.8783968335 42 0.8892674283 43 0.9786230344 44 0.9804297890 45 1.0048283832 46 1.0636285798 47 1.0773378034 48 1.0897712292 49 1.1314976689 50 1.1463036203 51 1.2420810227 52 1.2508688868 53 1.2791346111 54 1.2993116466 55 1.3350299825 56 1.3575060975 57 1.3740722203 58 1.4672120848 59 1.5540114245 60 1.5701415578 61 1.6999712214 62 1.7639262808 63 1.7688108574 64 1.7692377629 65 1.7982561700 66 1.8627793369 67 1.9001806411 68 1.9723811631 69 1.9936530603 70 2.0116955055 71 2.0257494900 72 2.0575671511 73 2.0805935251 74 2.1041280528 75 2.1122207645 76 2.1563951730 77 2.1976395019 78 2.2268707823 79 2.3026158847 80 2.3295702675 81 2.4895306185 82 2.5080504454 83 2.5099576671 84 2.6496458295 85 2.7129610789 86 2.7347292508 87 2.7569397470 88 2.8063880661 89 2.9538833699 90 2.9822361510 91 3.0012306195 92 3.0715875108 93 3.1733295628 94 3.7138508688 95 3.7934272530 ======== ================ .. >>>>> [ RES MEM : 0.143791 GB ] [ VIRT MEM : 5.522385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.940523 s ] [ CPU TIME: 628.149407 s ] <<<<< .. * SCF energy -208.8286146939650 .. >>>>> [ RES MEM : 0.143860 GB ] [ VIRT MEM : 5.522385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.031319 s ] [ CPU TIME: 632.370928 s ] <<<<< .. Wall time: 0:00:22