Date: 25/02/2021 16:05:24 =============== 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_D2h_CASPT2 Task server running : tcp://172.28.0.240:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001499 s ] [ CPU TIME: 0.057158 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.003072 s ] [ CPU TIME: 0.057891 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.004106 s ] [ CPU TIME: 0.058512 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.005672 s ] [ CPU TIME: 0.059255 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.006141 s ] [ CPU TIME: 0.059595 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.041777 s ] [ CPU TIME: 1.253852 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.054963 s ] [ CPU TIME: 1.938539 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019505 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.058339 s ] [ CPU TIME: 2.109053 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019512 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.061729 s ] [ CPU TIME: 2.286955 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019680 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064803 s ] [ CPU TIME: 2.451398 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019680 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.066416 s ] [ CPU TIME: 2.539064 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.068551 s ] [ CPU TIME: 2.654950 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.070951 s ] [ CPU TIME: 2.785157 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.073239 s ] [ CPU TIME: 2.908279 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 -0.676938 -0.782757 C 6.000000 0.000000 -0.676938 0.782757 C 6.000000 0.000000 0.676938 0.782757 C 6.000000 0.000000 0.676938 -0.782757 H 1.000000 0.000000 -1.437981 -1.544163 H 1.000000 0.000000 -1.437981 1.544163 H 1.000000 0.000000 1.437981 1.544163 H 1.000000 0.000000 1.437981 -1.544163 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.076838 s ] [ CPU TIME: 3.114553 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.082961 s ] [ CPU TIME: 3.474428 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.019920 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.083962 s ] [ CPU TIME: 3.534123 s ] <<<<< .. * mo_num 80 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.142504 s ] [ CPU TIME: 7.055948 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.143133 s ] [ CPU TIME: 7.093818 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.143758 s ] [ CPU TIME: 7.132672 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.145506 s ] [ CPU TIME: 7.239424 s ] <<<<< .. AO map initialized : 6374235 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.023003 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.146792 s ] [ CPU TIME: 7.318675 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.023003 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.147575 s ] [ CPU TIME: 7.366735 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 36.5085754394531 MB Number of AO integrals : 3172943 cpu time : 76.6275400000000 s wall time : 1.44498801231384 s ( x 53.0298793810041 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.093266 GB ] [ VIRT MEM : 5.275990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.618622 s ] [ CPU TIME: 85.811633 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.096603 GB ] [ VIRT MEM : 5.378841 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.623007 s ] [ CPU TIME: 86.111389 s ] <<<<< .. .. >>>>> [ RES MEM : 0.096603 GB ] [ VIRT MEM : 5.378841 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.623415 s ] [ CPU TIME: 86.140371 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.098545 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.703725 s ] [ CPU TIME: 91.266140 s ] <<<<< .. .. >>>>> [ RES MEM : 0.098545 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.703999 s ] [ CPU TIME: 91.286032 s ] <<<<< .. * Nuclear repulsion energy 98.52346980695194 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.105343 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.729027 s ] [ CPU TIME: 93.007615 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.731379 s ] [ CPU TIME: 93.169457 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.732640 s ] [ CPU TIME: 93.256016 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.733268 s ] [ CPU TIME: 93.299111 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.733865 s ] [ CPU TIME: 93.340229 s ] <<<<< .. .. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.382935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.734215 s ] [ CPU TIME: 93.363963 s ] <<<<< .. Energy of the guess = -150.082409799989 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -153.5280776209 -3.4456678209 0.2300501082 0.0000000000 1 2 -153.6240007300 -0.0959231092 0.0838383937 0.0000000000 2 3 -153.6444248848 -0.0204241548 0.0090533867 0.0000000000 3 4 -153.6449246891 -0.0004998043 0.0013746320 0.0000000000 4 5 -153.6449332009 -0.0000085118 0.0008703519 0.0000000000 5 6 -153.6449343921 -0.0000011912 0.0009977295 0.5000000000 0 7 -153.6449347152 -0.0000003231 0.0002696780 0.2500000000 1 8 -153.6449348906 -0.0000001754 0.0001843618 0.1250000000 0 9 -153.6449349668 -0.0000000762 0.0001098536 0.0625000000 1 10 -153.6449349921 -0.0000000253 0.0000560271 0.0312500000 0 11 -153.6449349986 -0.0000000065 0.0000255007 0.0156250000 1 12 -153.6449350000 -0.0000000014 0.0000108546 0.0078125000 0 13 -153.6449350002 -0.0000000003 0.0000044892 0.0039062500 1 14 -153.6449350003 -0.0000000000 0.0000018402 0.0019531250 0 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.107094 GB ] [ VIRT MEM : 5.382935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.709291 s ] [ CPU TIME: 226.675162 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2504044066 2 -11.2499554577 3 -11.2489133547 4 -11.2484608134 5 -1.1594169805 6 -0.9125778323 7 -0.8320106690 8 -0.7071176699 9 -0.6993643051 10 -0.5557714060 11 -0.5384300557 12 -0.4717509333 13 -0.4653675665 14 -0.2728342395 15 0.0625404447 16 0.0826348177 17 0.0849574594 18 0.0874640215 19 0.1018260315 20 0.1334392693 21 0.1402362419 22 0.1633197843 23 0.1647196295 24 0.1666344891 25 0.1717693683 26 0.1775989992 27 0.1967391823 28 0.2190217241 29 0.2517787144 30 0.2524618180 31 0.2903988511 32 0.3069573883 33 0.3306368247 34 0.3491274340 35 0.3918669334 36 0.4177960514 37 0.4301168820 38 0.4928873168 39 0.5201216689 40 0.7742186454 41 0.7974274149 42 0.8949156325 43 0.9049746085 44 0.9179344258 45 0.9251620625 46 0.9617377821 47 0.9995063000 48 1.0139613084 49 1.0598924125 50 1.0997062022 51 1.1002262582 52 1.1616130363 53 1.1827296397 54 1.2252959499 55 1.2505157270 56 1.2981113910 57 1.4391190892 58 1.4920695453 59 1.5363797828 60 1.5570505488 61 1.6417234189 62 1.7947064495 63 1.8592314035 64 1.8831087530 65 1.9076707552 66 2.0445442642 67 2.2084948202 68 2.3310656055 69 2.3392278060 70 2.3883910629 71 2.5812633658 72 2.6282806999 73 2.7128389564 74 2.7684005875 75 2.8101317910 76 2.9017061825 77 2.9823042950 78 3.0791715513 79 3.2986291501 80 3.3893969232 ======== ================ .. >>>>> [ RES MEM : 0.107468 GB ] [ VIRT MEM : 5.557259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.713689 s ] [ CPU TIME: 226.968477 s ] <<<<< .. * SCF energy -153.6449350002909 .. >>>>> [ RES MEM : 0.107616 GB ] [ VIRT MEM : 5.557259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.796935 s ] [ CPU TIME: 232.426268 s ] <<<<< .. Wall time: 0:00:05