Date: 26/02/2021 23:41:36 =============== 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 : CBD_D4h_CASPT2 Task server running : tcp://172.28.1.62:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.015988 s ] [ CPU TIME: 0.062051 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.043652 s ] [ CPU TIME: 0.063087 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.065199 s ] [ CPU TIME: 0.063838 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.080824 s ] [ CPU TIME: 0.064924 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.081376 s ] [ CPU TIME: 0.065270 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019196 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.123360 s ] [ CPU TIME: 0.138570 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.143456 s ] [ CPU TIME: 1.290840 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019466 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.159224 s ] [ CPU TIME: 2.274915 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019478 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.162097 s ] [ CPU TIME: 2.450965 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.179393 s ] [ CPU TIME: 3.591727 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.192531 s ] [ CPU TIME: 4.479986 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.210267 s ] [ CPU TIME: 5.682402 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.213469 s ] [ CPU TIME: 5.898863 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.215856 s ] [ CPU TIME: 6.059543 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 1.024832 0.000000 0.000000 C 6.000000 0.000000 -1.024832 0.000000 C 6.000000 -1.024832 0.000000 0.000000 C 6.000000 0.000000 1.024832 0.000000 H 1.000000 2.100528 0.000000 0.000000 H 1.000000 0.000000 -2.100528 0.000000 H 1.000000 -2.100528 0.000000 0.000000 H 1.000000 0.000000 2.100528 0.000000 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.218784 s ] [ CPU TIME: 6.258005 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.223173 s ] [ CPU TIME: 6.557363 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.224368 s ] [ CPU TIME: 6.638644 s ] <<<<< .. * mo_num 80 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.289177 s ] [ CPU TIME: 11.080037 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.289798 s ] [ CPU TIME: 11.122928 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.290405 s ] [ CPU TIME: 11.164739 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.327265 s ] [ CPU TIME: 13.701355 s ] <<<<< .. AO map initialized : 6374235 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.022999 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.328701 s ] [ CPU TIME: 13.800221 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.022999 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.329451 s ] [ CPU TIME: 13.851956 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 35.7465801239014 MB Number of AO integrals : 3212427 cpu time : 94.6762330000000 s wall time : 1.63148999214172 s ( x 58.0305324923965 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.094440 GB ] [ VIRT MEM : 5.275024 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.977899 s ] [ CPU TIME: 109.706704 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.097855 GB ] [ VIRT MEM : 5.377876 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.981903 s ] [ CPU TIME: 109.985421 s ] <<<<< .. .. >>>>> [ RES MEM : 0.097855 GB ] [ VIRT MEM : 5.377876 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.982272 s ] [ CPU TIME: 110.012444 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.099869 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.305252 s ] [ CPU TIME: 128.273239 s ] <<<<< .. .. >>>>> [ RES MEM : 0.099869 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.305509 s ] [ CPU TIME: 128.291897 s ] <<<<< .. * Nuclear repulsion energy 98.86834616073720 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.105766 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.329800 s ] [ CPU TIME: 130.011949 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.105774 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.332105 s ] [ CPU TIME: 130.174323 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.105774 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.333466 s ] [ CPU TIME: 130.271078 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.105774 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.334055 s ] [ CPU TIME: 130.313429 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.105774 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.334648 s ] [ CPU TIME: 130.354981 s ] <<<<< .. .. >>>>> [ RES MEM : 0.105774 GB ] [ VIRT MEM : 5.381969 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.334979 s ] [ CPU TIME: 130.378786 s ] <<<<< .. Energy of the guess = -150.137346139809 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -153.4978683404 -3.3605222006 0.1875693950 0.0000000000 1 2 -153.5753270037 -0.0774586633 0.0754433901 0.0000000000 2 3 -153.5908545328 -0.0155275291 0.0100296889 0.0000000000 3 4 -153.5919578212 -0.0011032884 0.0087010422 0.0000000000 4 5 -153.5924074180 -0.0004495968 0.0093168706 0.0000000000 5 6 -153.5931637774 -0.0007563594 0.0086782690 0.0000000000 6 7 -153.5927265722 0.0004372052 0.0087636207 0.0000000000 0 8 -153.5931235145 -0.0003969423 0.0091684053 0.0000000000 1 9 -153.5935121156 -0.0003886011 0.0088020385 0.0000000000 0 10 -153.5938896797 -0.0003775642 0.0087693261 0.0000000000 1 11 -153.5942535769 -0.0003638971 0.0084844269 0.0000000000 0 12 -153.5946010166 -0.0003474397 0.0082866276 0.0000000000 1 13 -153.5949299751 -0.0003289585 0.0079955937 0.0000000000 0 14 -153.5952389168 -0.0003089417 0.0077223626 0.0000000000 1 15 -153.5955269371 -0.0002880202 0.0074128373 0.0000000000 0 16 -153.5957936308 -0.0002666938 0.0071056428 0.0000000000 1 17 -153.5978427917 -0.0020491609 0.0049640866 0.0000000000 2 18 -153.5979258416 -0.0000830499 0.0055338727 0.5000000000 0 19 -153.5979695326 -0.0000436910 0.0033612346 0.2500000000 1 20 -153.5979969737 -0.0000274411 0.0024309721 0.1250000000 0 21 -153.5980164264 -0.0000194527 0.0018896920 0.0625000000 1 22 -153.5980315543 -0.0000151279 0.0017693321 0.0312500000 0 23 -153.5980444353 -0.0000128810 0.0016413027 0.0156250000 1 24 -153.5980560344 -0.0000115991 0.0015210280 0.0078125000 0 25 -153.5980665530 -0.0000105185 0.0014121281 0.0039062500 1 26 -153.5980759908 -0.0000094378 0.0013145026 0.0019531250 0 27 -153.5980843730 -0.0000083822 0.0012260423 0.0009765625 1 28 -153.5980917696 -0.0000073966 0.0011451311 0.0004882812 0 29 -153.5980982729 -0.0000065033 0.0010704121 0.0002441406 1 30 -153.5981039797 -0.0000057068 0.0010010470 0.0001220703 0 31 -153.5981089823 -0.0000050026 0.0009363997 0.0000610352 1 32 -153.5981441438 -0.0000351615 0.0000453559 0.0000305176 2 33 -153.5981441490 -0.0000000052 0.0000526613 0.5000000000 0 34 -153.5981441519 -0.0000000029 0.0000278109 0.2500000000 1 35 -153.5981441536 -0.0000000017 0.0000200388 0.1250000000 0 36 -153.5981441547 -0.0000000011 0.0000133238 0.0625000000 1 37 -153.5981441555 -0.0000000008 0.0000121609 0.0312500000 0 38 -153.5981441561 -0.0000000006 0.0000110906 0.0156250000 1 39 -153.5981441566 -0.0000000005 0.0000101705 0.0078125000 0 40 -153.5981441571 -0.0000000005 0.0000093872 0.0039062500 1 41 -153.5981441575 -0.0000000004 0.0000087094 0.0019531250 0 42 -153.5981441578 -0.0000000004 0.0000081084 0.0009765625 1 43 -153.5981441582 -0.0000000003 0.0000075648 0.0004882812 0 44 -153.5981441584 -0.0000000003 0.0000070661 0.0002441406 1 45 -153.5981441587 -0.0000000002 0.0000066049 0.0001220703 0 46 -153.5981441589 -0.0000000002 0.0000061760 0.0000610352 1 47 -153.5981441591 -0.0000000002 0.0000057761 0.0000305176 0 48 -153.5981441593 -0.0000000002 0.0000054026 0.0000152588 1 49 -153.5981441594 -0.0000000001 0.0000050536 0.0000076294 0 50 -153.5981441595 -0.0000000001 0.0000047273 0.0000038147 1 51 -153.5981441597 -0.0000000001 0.0000044221 0.0000019073 0 52 -153.5981441598 -0.0000000001 0.0000041366 0.0000009537 1 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.108212 GB ] [ VIRT MEM : 5.381969 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.311807 s ] [ CPU TIME: 1173.230627 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2609257389 2 -11.2601764381 3 -11.2599500158 4 -11.2592004608 5 -1.1739164242 6 -0.8807331331 7 -0.8752898111 8 -0.7126012366 9 -0.7079000327 10 -0.5495263779 11 -0.5253367889 12 -0.5184340030 13 -0.4734351276 14 -0.2324764965 15 0.0299298178 16 0.0806548756 17 0.0854281693 18 0.0859893822 19 0.1013308283 20 0.1326694357 21 0.1396293587 22 0.1612832832 23 0.1685348239 24 0.1696309295 25 0.1698879513 26 0.1752807424 27 0.1805981754 28 0.2189701027 29 0.2496892816 30 0.2519825182 31 0.2896936963 32 0.2997558497 33 0.3454446213 34 0.3787734983 35 0.3873293485 36 0.3992146727 37 0.4473658079 38 0.4559354510 39 0.5182157093 40 0.7843210387 41 0.8007382528 42 0.8783113432 43 0.9216560933 44 0.9375722959 45 0.9401108680 46 0.9465671211 47 0.9502215659 48 0.9921387813 49 1.0359052927 50 1.0810140095 51 1.1294769441 52 1.1341657044 53 1.1510546817 54 1.2366021409 55 1.2471336299 56 1.2594195137 57 1.4788071594 58 1.4839005148 59 1.4861683861 60 1.5650903896 61 1.5849982370 62 1.8021284076 63 1.8052645938 64 1.8828780331 65 1.9030272235 66 2.1413806135 67 2.2775316539 68 2.2821367479 69 2.2838026800 70 2.4805912918 71 2.4866371256 72 2.6188366172 73 2.7254207959 74 2.7310866967 75 2.7317473621 76 2.9803020779 77 2.9834620598 78 2.9872250861 79 3.2746138329 80 3.3917003820 ======== ================ .. >>>>> [ RES MEM : 0.108547 GB ] [ VIRT MEM : 5.556293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.315873 s ] [ CPU TIME: 1173.500713 s ] <<<<< .. * SCF energy -153.5981441597570 .. >>>>> [ RES MEM : 0.108677 GB ] [ VIRT MEM : 5.556293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.671190 s ] [ CPU TIME: 1195.402572 s ] <<<<< .. Wall time: 0:00:27