Date: 27/10/2020 11:13:01 =============== 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://172.28.0.243:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.022609 s ] [ CPU TIME: 0.041638 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.049723 s ] [ CPU TIME: 0.042742 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.066223 s ] [ CPU TIME: 0.043808 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.076903 s ] [ CPU TIME: 0.044729 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.077576 s ] [ CPU TIME: 0.045150 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010838 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.122445 s ] [ CPU TIME: 1.346515 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011127 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.129299 s ] [ CPU TIME: 1.643864 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011208 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.136582 s ] [ CPU TIME: 2.021959 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011230 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.140399 s ] [ CPU TIME: 2.237790 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011459 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.144587 s ] [ CPU TIME: 2.495568 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011459 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.157555 s ] [ CPU TIME: 3.324082 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.011501 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.161056 s ] [ CPU TIME: 3.546022 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.011513 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.164125 s ] [ CPU TIME: 3.742705 s ] <<<<< .. .. >>>>> [ RES MEM : 0.011513 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.166820 s ] [ CPU TIME: 3.913448 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 : 0.011513 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.174941 s ] [ CPU TIME: 4.448591 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.012653 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.203350 s ] [ CPU TIME: 6.361643 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.013905 GB ] [ VIRT MEM : 4.879017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.205407 s ] [ CPU TIME: 6.500402 s ] <<<<< .. * mo_num 234 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.027500 GB ] [ VIRT MEM : 4.989239 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.325896 s ] [ CPU TIME: 14.656061 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.027500 GB ] [ VIRT MEM : 4.989239 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.326728 s ] [ CPU TIME: 14.713185 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.027500 GB ] [ VIRT MEM : 4.989239 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.327527 s ] [ CPU TIME: 14.767523 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.027500 GB ] [ VIRT MEM : 4.989239 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.350559 s ] [ CPU TIME: 16.330631 s ] <<<<< .. AO map initialized : 621122635 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.035236 GB ] [ VIRT MEM : 4.992210 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.363516 s ] [ CPU TIME: 17.219731 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.035236 GB ] [ VIRT MEM : 4.992210 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.364347 s ] [ CPU TIME: 17.277275 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 4881.58933830261 MB Number of AO integrals : 409206539 cpu time : 3986.18226400000 s wall time : 65.2173860073090 s ( x 61.1214663456960 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 4.280060 GB ] [ VIRT MEM : 10.297272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67.138651 s ] [ CPU TIME: 4115.109694 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 4.285091 GB ] [ VIRT MEM : 10.308460 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67.154967 s ] [ CPU TIME: 4116.279586 s ] <<<<< .. .. >>>>> [ RES MEM : 4.285091 GB ] [ VIRT MEM : 10.308460 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67.155445 s ] [ CPU TIME: 4116.314400 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 4.289478 GB ] [ VIRT MEM : 10.315105 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67.652845 s ] [ CPU TIME: 4146.381849 s ] <<<<< .. .. >>>>> [ RES MEM : 4.289478 GB ] [ VIRT MEM : 10.315105 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67.653188 s ] [ CPU TIME: 4146.407102 s ] <<<<< .. * Nuclear repulsion energy 156.8900158761648 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 4.292439 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.201877 s ] [ CPU TIME: 4257.635197 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 4.293278 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.209862 s ] [ CPU TIME: 4258.208576 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 4.294159 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.216181 s ] [ CPU TIME: 4258.662321 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 4.294159 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.216962 s ] [ CPU TIME: 4258.718157 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 4.294159 GB ] [ VIRT MEM : 10.313652 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.217722 s ] [ CPU TIME: 4258.772520 s ] <<<<< .. .. >>>>> [ RES MEM : 4.294159 GB ] [ VIRT MEM : 10.330261 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.218106 s ] [ CPU TIME: 4258.800335 s ] <<<<< .. Energy of the guess = -177.282720251101 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -191.6905266059 -14.4078063548 0.4638078384 0.0000000000 1 2 -192.4113107818 -0.7207841759 0.2588955384 0.0000000000 2 3 -192.8431772865 -0.4318665047 0.0389488420 0.0000000000 3 4 -192.8558934584 -0.0127161720 0.0183445178 0.0000000000 4 5 -192.8577007061 -0.0018072476 0.0079526545 0.0000000000 5 6 -192.8578515289 -0.0001508228 0.0016407047 0.0000000000 6 7 -192.8578605282 -0.0000089993 0.0006090951 0.0000000000 7 8 -192.8578623851 -0.0000018570 0.0002739054 0.0000000000 8 9 -192.8578624018 -0.0000000167 0.0002567566 0.0000000000 9 10 -192.8578627325 -0.0000003307 0.0002502766 0.5000000000 0 11 -192.8578627579 -0.0000000254 0.0000426019 0.2500000000 1 12 -192.8578627663 -0.0000000084 0.0000309285 0.1250000000 0 13 -192.8578627693 -0.0000000030 0.0000198173 0.0625000000 1 14 -192.8578627702 -0.0000000010 0.0000115058 0.0312500000 0 15 -192.8578627705 -0.0000000003 0.0000061824 0.0156250000 1 16 -192.8578627704 0.0000000001 0.0000078427 0.0312500000 0 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 4.309704 GB ] [ VIRT MEM : 10.335625 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.721068 s ] [ CPU TIME: 7799.295839 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2283093931 2 -11.2252716362 3 -11.2246821602 4 -11.2231187834 5 -11.2229719337 6 -1.1485003745 7 -0.9614404378 8 -0.9539091633 9 -0.7536429059 10 -0.7260514485 11 -0.6942287611 12 -0.5925573058 13 -0.5588548117 14 -0.5254837085 15 -0.5062902630 16 -0.5011428900 17 -0.4120295998 18 -0.3055350307 19 0.1226152111 20 0.1493966842 21 0.1767082752 22 0.1784086589 23 0.2049508206 24 0.2060429718 25 0.2088880756 26 0.2285813625 27 0.3038091166 28 0.3267047327 29 0.3434604738 30 0.3565279744 31 0.4150124911 32 0.4445398189 33 0.4506715332 34 0.4807774927 35 0.5030913201 36 0.5191344246 37 0.5390530684 38 0.5547854316 39 0.5680734858 40 0.5848095813 41 0.5857881344 42 0.6083742989 43 0.6091868086 44 0.6245861385 45 0.6282414425 46 0.6344340338 47 0.6407368171 48 0.6587102209 49 0.6627581989 50 0.6978765556 51 0.7548092412 52 0.7859196206 53 0.7890841873 54 0.7994539395 55 0.8728188579 56 0.8889715964 57 0.8934219230 58 0.9162535424 59 0.9329863089 60 0.9511810022 61 1.0081226304 62 1.0835007013 63 1.1092912488 64 1.1360073288 65 1.1716075014 66 1.1852434893 67 1.2036317296 68 1.2090487132 69 1.2241461203 70 1.2272547303 71 1.2611566690 72 1.3245158409 73 1.3381337542 74 1.3402336339 75 1.3705192427 76 1.3940269507 77 1.4144511815 78 1.4233106410 79 1.4247071279 80 1.4693213660 81 1.4843265255 82 1.4972562260 83 1.4984136636 84 1.5182564237 85 1.5359662620 86 1.5577882840 87 1.5737847792 88 1.5793296651 89 1.6587626172 90 1.6661322193 91 1.6692164281 92 1.6781079828 93 1.7345424016 94 1.7681342277 95 1.8276788578 96 1.8404144357 97 2.0000316382 98 2.0429231204 99 2.1779184809 100 2.2251606271 101 2.3037263263 102 2.3664981178 103 2.4571000374 104 2.5383264877 105 2.5802048504 106 2.6088146585 107 2.6178070400 108 2.6555349708 109 2.7021465467 110 2.7051981602 111 2.7397524376 112 2.7773493569 113 2.7891218008 114 2.8128046117 115 2.9094117289 116 2.9115906595 117 2.9250283049 118 2.9260183552 119 2.9445257378 120 2.9567071327 121 3.0178752103 122 3.0296188805 123 3.0562861884 124 3.1085828751 125 3.1341790952 126 3.1587499558 127 3.1610223188 128 3.1938114024 129 3.1989844964 130 3.2174817905 131 3.2312095772 132 3.2388676712 133 3.2412678392 134 3.2877258309 135 3.3103028002 136 3.3433048376 137 3.3500264970 138 3.3508242126 139 3.3800695444 140 3.3815247232 141 3.4206173850 142 3.4613749327 143 3.4739214526 144 3.4780639383 145 3.4858864489 146 3.5307639444 147 3.5483919692 148 3.5616373407 149 3.5801188907 150 3.5891212675 151 3.5911809363 152 3.6578715237 153 3.6983037696 154 3.7019255582 155 3.7260904090 156 3.7284475431 157 3.7536716590 158 3.7755011549 159 3.7789931290 160 3.8856965810 161 3.8878983012 162 3.8947579007 163 3.8981048766 164 3.9847251684 165 3.9986030331 166 4.0050774117 167 4.0746923304 168 4.0824781322 169 4.1128389546 170 4.1393521647 171 4.1524668666 172 4.1706059753 173 4.1861110742 174 4.1983656706 175 4.2289700044 176 4.2348208070 177 4.2670854144 178 4.3057401223 179 4.3135532078 180 4.3143497597 181 4.4027991770 182 4.4377672618 183 4.4763340266 184 4.4790825845 185 4.4940519556 186 4.5213915789 187 4.5253777081 188 4.5462059505 189 4.5722033410 190 4.5805552946 191 4.6431708962 192 4.6911526711 193 4.6998788269 194 4.7300243817 195 4.7402605470 196 4.7768989023 197 4.8103424208 198 4.8368074575 199 4.8862515774 200 4.9162136920 201 5.0023210741 202 5.0126233736 203 5.0384198640 204 5.0459516172 205 5.0778258602 206 5.1466946287 207 5.1952658130 208 5.2212308414 209 5.2775739576 210 5.3594721979 211 5.3774770909 212 5.4154258994 213 5.4904448397 214 5.4925992082 215 5.5013507066 216 5.5831175824 217 5.6542850814 218 5.7471154029 219 5.7753205727 220 5.8247753566 221 5.8771543278 222 5.9524517269 223 6.0028981876 224 6.1840784539 225 6.1912935795 226 6.3087420357 227 6.4046366883 228 6.7455131881 229 6.8311896162 230 10.3565747509 231 11.9669039644 232 13.5207978529 233 14.1589059949 234 14.4796909955 ======== ================ .. >>>>> [ RES MEM : 4.310146 GB ] [ VIRT MEM : 10.335625 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.739142 s ] [ CPU TIME: 7800.594224 s ] <<<<< .. * SCF energy -192.8578627704393 .. >>>>> [ RES MEM : 4.310207 GB ] [ VIRT MEM : 10.335625 GB ] <<<<< .. .. >>>>> [ WALL TIME: 120.158242 s ] [ CPU TIME: 7825.057406 s ] <<<<< .. Wall time: 0:02:04