Date: 01/03/2021 09:00:35 =============== 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://172.28.1.37:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001136 s ] [ CPU TIME: 0.057088 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.010785 s ] [ CPU TIME: 0.058039 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.029028 s ] [ CPU TIME: 0.058917 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.035324 s ] [ CPU TIME: 0.059690 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.035790 s ] [ CPU TIME: 0.060029 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.049628 s ] [ CPU TIME: 0.128769 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.057183 s ] [ CPU TIME: 0.531939 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019577 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.061372 s ] [ CPU TIME: 0.747501 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019585 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.075383 s ] [ CPU TIME: 1.600524 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.082135 s ] [ CPU TIME: 2.006277 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.096998 s ] [ CPU TIME: 2.896589 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.099308 s ] [ CPU TIME: 3.035547 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.101992 s ] [ CPU TIME: 3.197048 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.104455 s ] [ CPU TIME: 3.344873 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 : 0.019814 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.113918 s ] [ CPU TIME: 3.922774 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.020027 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.123314 s ] [ CPU TIME: 4.498753 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.020271 GB ] [ VIRT MEM : 4.921974 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.124765 s ] [ CPU TIME: 4.588066 s ] <<<<< .. * mo_num 128 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.026039 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.343490 s ] [ CPU TIME: 18.269620 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.026039 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.344075 s ] [ CPU TIME: 18.290856 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.026039 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.344628 s ] [ CPU TIME: 18.310676 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.026039 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.353092 s ] [ CPU TIME: 18.606657 s ] <<<<< .. AO map initialized : 43398586 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.026905 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.355346 s ] [ CPU TIME: 18.716404 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.026905 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.356054 s ] [ CPU TIME: 18.765017 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 252.368665695190 MB Number of AO integrals : 22021303 cpu time : 355.705213000000 s wall time : 6.35474896430969 s ( x 55.9747072618847 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.301544 GB ] [ VIRT MEM : 5.522964 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.838711 s ] [ CPU TIME: 383.484885 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.305412 GB ] [ VIRT MEM : 5.650513 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.845605 s ] [ CPU TIME: 383.969740 s ] <<<<< .. .. >>>>> [ RES MEM : 0.305412 GB ] [ VIRT MEM : 5.650513 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.845990 s ] [ CPU TIME: 383.998186 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.311459 GB ] [ VIRT MEM : 5.650696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.821352 s ] [ CPU TIME: 417.931609 s ] <<<<< .. .. >>>>> [ RES MEM : 0.311459 GB ] [ VIRT MEM : 5.650696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.821662 s ] [ CPU TIME: 417.954316 s ] <<<<< .. * Nuclear repulsion energy 98.52346980695194 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.316872 GB ] [ VIRT MEM : 5.650696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.905379 s ] [ CPU TIME: 423.965985 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.316917 GB ] [ VIRT MEM : 5.650696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.908875 s ] [ CPU TIME: 424.217171 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.316956 GB ] [ VIRT MEM : 5.652653 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.911034 s ] [ CPU TIME: 424.372049 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.316956 GB ] [ VIRT MEM : 5.652653 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.911676 s ] [ CPU TIME: 424.417984 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.316956 GB ] [ VIRT MEM : 5.652653 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.912340 s ] [ CPU TIME: 424.465744 s ] <<<<< .. .. >>>>> [ RES MEM : 0.316956 GB ] [ VIRT MEM : 5.656796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.912711 s ] [ CPU TIME: 424.492071 s ] <<<<< .. Energy of the guess = -141.093553483420 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -151.6149330146 -10.5213795312 0.7881199321 0.0000000000 1 2 -153.3910715304 -1.7761385158 0.2315911158 0.0000000000 2 3 -153.6501661062 -0.2590945758 0.0418231291 0.0000000000 3 4 -153.6596514950 -0.0094853888 0.0074414461 0.0000000000 4 5 -153.6599801914 -0.0003286964 0.0012456066 0.0000000000 5 6 -153.6599981651 -0.0000179738 0.0006946473 0.0000000000 6 7 -153.6599995938 -0.0000014287 0.0005565391 0.0000000000 7 8 -153.6599999508 -0.0000003570 0.0005027201 0.0000000000 8 9 -153.6600007812 -0.0000008304 0.0005866631 0.5000000000 0 10 -153.6600009713 -0.0000001900 0.0001941906 0.2500000000 1 11 -153.6600010573 -0.0000000861 0.0001185307 0.1250000000 0 12 -153.6600010921 -0.0000000348 0.0000641783 0.0625000000 1 13 -153.6600011030 -0.0000000109 0.0000312236 0.0312500000 0 14 -153.6600011057 -0.0000000027 0.0000143210 0.0156250000 1 15 -153.6600011063 -0.0000000006 0.0000063879 0.0078125000 0 16 -153.6600011064 -0.0000000001 0.0000028224 0.0039062500 1 17 -153.6600011065 -0.0000000000 0.0000000507 0.0019531250 2 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.321529 GB ] [ VIRT MEM : 5.657024 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.245803 s ] [ CPU TIME: 802.018654 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2537775819 2 -11.2533136522 3 -11.2522728513 4 -11.2518005847 5 -1.1589517431 6 -0.9122481864 7 -0.8315611397 8 -0.7057639195 9 -0.6981657125 10 -0.5537613400 11 -0.5381071819 12 -0.4728914514 13 -0.4634381297 14 -0.2731913208 15 0.0379431645 16 0.0427948680 17 0.0443513388 18 0.0577689074 19 0.0617381371 20 0.1199548501 21 0.1238356100 22 0.1298784332 23 0.1347408797 24 0.1442600965 25 0.1465453457 26 0.1519178147 27 0.1600941822 28 0.1671742556 29 0.1695431919 30 0.1722526173 31 0.1784686157 32 0.1918739558 33 0.2500614589 34 0.2653691868 35 0.2729209450 36 0.2967954306 37 0.3220135496 38 0.3337464536 39 0.3584315371 40 0.3672705813 41 0.3893902558 42 0.4135842532 43 0.4233579073 44 0.4301620810 45 0.4309626844 46 0.4529839483 47 0.4623795889 48 0.4750943526 49 0.4892324575 50 0.5213987812 51 0.5294109118 52 0.5318063467 53 0.5764793666 54 0.5776867552 55 0.6074474650 56 0.6155083562 57 0.6331183147 58 0.6372138045 59 0.6387880025 60 0.6453103551 61 0.6925971110 62 0.6972779325 63 0.7013486095 64 0.7066527886 65 0.7291418889 66 0.7654734639 67 0.7728927869 68 0.8366320534 69 0.8377907204 70 0.8466491778 71 0.8495310231 72 0.8787885395 73 0.9092705717 74 0.9708639570 75 1.0013453828 76 1.0515098954 77 1.0651652405 78 1.0743504859 79 1.1113914549 80 1.1474930485 81 1.1617529090 82 1.1880494972 83 1.2858881187 84 1.2965720075 85 1.3621782689 86 1.3838102063 87 1.4441980158 88 1.4948228697 89 1.5105938331 90 1.5168754811 91 1.5877445902 92 1.6081720297 93 1.6255822406 94 1.6601038006 95 1.6788038239 96 1.7166904559 97 1.7414650729 98 1.7666273888 99 1.7922425475 100 1.8343805172 101 1.8462951211 102 1.8602687025 103 1.9191312869 104 1.9294280393 105 1.9647312721 106 2.0410418682 107 2.1167588252 108 2.1349914311 109 2.1862805125 110 2.2058082408 111 2.2447638631 112 2.2623728082 113 2.2768853324 114 2.3440236494 115 2.3778902255 116 2.4767818450 117 2.6321325630 118 2.7068783403 119 2.7264957799 120 2.7366143451 121 2.7500988718 122 2.7681696221 123 2.8894609409 124 3.0136793326 125 3.4512695610 126 3.5853210619 127 3.6441393962 128 4.4449602589 ======== ================ .. >>>>> [ RES MEM : 0.321896 GB ] [ VIRT MEM : 5.795746 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.252390 s ] [ CPU TIME: 802.473272 s ] <<<<< .. * SCF energy -153.6600011064742 .. >>>>> [ RES MEM : 0.321995 GB ] [ VIRT MEM : 5.795746 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.236838 s ] [ CPU TIME: 827.435701 s ] <<<<< .. Wall time: 0:00:24