Date: 09/02/2021 08:52:30 =============== 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 Task server running : tcp://172.28.0.188:41279 * mo_num 276 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001715 s ] [ CPU TIME: 0.197241 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.003149 s ] [ CPU TIME: 0.279535 s ] <<<<< .. * N_int 5 MO map initialized: 730632651 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.024750 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.014742 s ] [ CPU TIME: 0.959646 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024750 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.016169 s ] [ CPU TIME: 1.043143 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.034496 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.049037 s ] [ CPU TIME: 2.960236 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.034554 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.052129 s ] [ CPU TIME: 3.142726 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.034584 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.065793 s ] [ CPU TIME: 3.870926 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.034702 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.072194 s ] [ CPU TIME: 4.154021 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.034969 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.076064 s ] [ CPU TIME: 4.379799 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.034969 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.076835 s ] [ CPU TIME: 4.427162 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.036446 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.333289 s ] [ CPU TIME: 17.323140 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.036640 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.336276 s ] [ CPU TIME: 17.517050 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.036667 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.339191 s ] [ CPU TIME: 17.704954 s ] <<<<< .. .. >>>>> [ RES MEM : 0.036671 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.341608 s ] [ CPU TIME: 17.860956 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 -0.782486 -0.672080 0.000000 C 6.000000 0.782486 -0.672080 0.000000 C 6.000000 -0.782486 0.672080 0.000000 C 6.000000 0.782486 0.672080 0.000000 H 1.000000 -1.542278 -1.434041 0.000000 H 1.000000 1.542278 -1.434041 0.000000 H 1.000000 -1.542278 1.434041 0.000000 H 1.000000 1.542278 1.434041 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 7839.16673469543 MB Number of AO integrals : 649659961 cpu time : 8032.96308100000 s wall time : 127.777269124985 s ( x 62.8669178486088 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 6.643608 GB ] [ VIRT MEM : 13.285828 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.044777 s ] [ CPU TIME: 8041.348892 s ] <<<<< .. Buffers : 527.9827 MB / core 16.56250 % in 48.9022970199585 s 4583.86135482788 MB 32.81250 % in 82.4773490428925 s 7343.23896789551 MB 45.31250 % in 143.004670143127 s 7427.48121643066 MB 65.31250 % in 194.898568153381 s 7373.91188049316 MB 90.31250 % in 239.384460210800 s 7380.03925704956 MB Molecular integrals provided: Size of MO map 7367.61467361450 MB Number of MO integrals: 386064644 cpu time : 17273.4562330000 s wall time : 260.499258041382 s ( x 66.3090419637818 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 15.196438 GB ] [ VIRT MEM : 21.826683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.356397 s ] [ CPU TIME: 25311.017442 s ] <<<<< .. * mo_label Canonical .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 15.196438 GB ] [ VIRT MEM : 21.826683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.357762 s ] [ CPU TIME: 25311.110589 s ] <<<<< .. * Number of determinants 5241 * Dimension of the psi arrays 100000 Read psi_coef 5241 2 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 15.196484 GB ] [ VIRT MEM : 21.826683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.382178 s ] [ CPU TIME: 25312.149837 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 15.196484 GB ] [ VIRT MEM : 21.826683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.382789 s ] [ CPU TIME: 25312.192552 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 15.203976 GB ] [ VIRT MEM : 21.834141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.507938 s ] [ CPU TIME: 25317.438238 s ] <<<<< .. .. >>>>> [ RES MEM : 15.204048 GB ] [ VIRT MEM : 21.834141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.551915 s ] [ CPU TIME: 25320.437671 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 15.204048 GB ] [ VIRT MEM : 21.834141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.552545 s ] [ CPU TIME: 25320.481735 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 15.204296 GB ] [ VIRT MEM : 21.841599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.554352 s ] [ CPU TIME: 25320.607537 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 15.243248 GB ] [ VIRT MEM : 21.888519 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.560488 s ] [ CPU TIME: 25321.016304 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 15.243248 GB ] [ VIRT MEM : 21.888519 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.561094 s ] [ CPU TIME: 25321.059281 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 15.243248 GB ] [ VIRT MEM : 21.888519 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.562287 s ] [ CPU TIME: 25321.141664 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 15.243248 GB ] [ VIRT MEM : 21.888519 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.562906 s ] [ CPU TIME: 25321.184566 s ] <<<<< .. * Number of unique alpha determinants 2621 * Number of unique beta determinants 2621 .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 15.250515 GB ] [ VIRT MEM : 21.912415 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.571962 s ] [ CPU TIME: 25321.789816 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 15.250515 GB ] [ VIRT MEM : 21.912415 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.573095 s ] [ CPU TIME: 25321.868666 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 15.252468 GB ] [ VIRT MEM : 21.978634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.603517 s ] [ CPU TIME: 25323.961360 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 15.252468 GB ] [ VIRT MEM : 21.978634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.604155 s ] [ CPU TIME: 25324.006121 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 15.253014 GB ] [ VIRT MEM : 21.982544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.616326 s ] [ CPU TIME: 25324.842804 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 15.253014 GB ] [ VIRT MEM : 21.982544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.617787 s ] [ CPU TIME: 25324.942535 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 17.437504 GB ] [ VIRT MEM : 24.171028 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.282375 s ] [ CPU TIME: 27577.770436 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 17.437504 GB ] [ VIRT MEM : 24.171028 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.283041 s ] [ CPU TIME: 27577.818009 s ] <<<<< .. .. >>>>> [ RES MEM : 17.437504 GB ] [ VIRT MEM : 24.171028 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.284059 s ] [ CPU TIME: 27577.889375 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 17.437504 GB ] [ VIRT MEM : 24.171028 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.284940 s ] [ CPU TIME: 27577.951304 s ] <<<<< .. .. >>>>> [ RES MEM : 17.437504 GB ] [ VIRT MEM : 24.171028 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.285215 s ] [ CPU TIME: 27577.971185 s ] <<<<< .. * Nuclear repulsion energy 98.83857163661575 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 17.437504 GB ] [ VIRT MEM : 24.171028 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.285870 s ] [ CPU TIME: 27578.016925 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.296844 s ] [ CPU TIME: 27578.791606 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.297473 s ] [ CPU TIME: 27578.835443 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of occupation patterns 2621 .. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.299246 s ] [ CPU TIME: 27578.953281 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.300165 s ] [ CPU TIME: 27579.017695 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.301381 s ] [ CPU TIME: 27579.102897 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182404 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.302233 s ] [ CPU TIME: 27579.163162 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182404 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.303190 s ] [ CPU TIME: 27579.230355 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182404 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.303789 s ] [ CPU TIME: 27579.272508 s ] <<<<< .. .. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182404 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.304069 s ] [ CPU TIME: 27579.292856 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 5241 * Number of threads for diagonalization 72 * Memory(Gb) 0.1903770118951797E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.6969169887 0.000000 0.187E-21 -153.5984967782 0.000000 0.737E-10 2 -153.6969169887 0.000000 0.187E-21 -153.5984967782 0.000000 0.229E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 17.452187 GB ] [ VIRT MEM : 24.189251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 421.136637 s ] [ CPU TIME: 27638.253337 s ] <<<<< .. .. >>>>> [ RES MEM : 17.452187 GB ] [ VIRT MEM : 24.189251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 421.137743 s ] [ CPU TIME: 27638.331326 s ] <<<<< .. * Energy of state 1 -153.6969169887089 * S^2 of state 1 0.2812566499419035E-25 * Energy of state 2 -153.5984967781792 * S^2 of state 2 0.1253823827032868E-09 * Saved determinants 5241 -------------------------------------------------------------------------------- .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 17.454063 GB ] [ VIRT MEM : 24.189331 GB ] <<<<< .. .. >>>>> [ WALL TIME: 423.781169 s ] [ CPU TIME: 27673.513677 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 1.000000 # Total weight 1.000000 2.442491 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 17.454063 GB ] [ VIRT MEM : 24.189331 GB ] <<<<< .. .. >>>>> [ WALL TIME: 423.782048 s ] [ CPU TIME: 27673.575934 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 17.454063 GB ] [ VIRT MEM : 24.189354 GB ] <<<<< .. .. >>>>> [ WALL TIME: 423.785301 s ] [ CPU TIME: 27673.805989 s ] <<<<< .. .. >>>>> [ RES MEM : 17.454063 GB ] [ VIRT MEM : 24.189354 GB ] <<<<< .. .. >>>>> [ WALL TIME: 423.786106 s ] [ CPU TIME: 27673.862664 s ] <<<<< .. * Number of generators 774 .. >>>>> [ RES MEM : 17.454063 GB ] [ VIRT MEM : 24.189354 GB ] <<<<< .. .. >>>>> [ WALL TIME: 423.786384 s ] [ CPU TIME: 27673.882834 s ] <<<<< .. * Number of selectors 774 * Number of comb teeth 1 * Number of core MOs 4 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6969169887089 * PT2 Energy denominator -153.5984967781792 .. >>>>> [ RES MEM : 17.463131 GB ] [ VIRT MEM : 24.207130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 423.802484 s ] [ CPU TIME: 27675.019618 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 17.463131 GB ] [ VIRT MEM : 24.207130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 423.802765 s ] [ CPU TIME: 27675.040743 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 1 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2079016390070319 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= * Number of virtual MOs 0 * Number of active MOs 272 Active MOs: 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 17.468979 GB ] [ VIRT MEM : 24.219677 GB ] <<<<< .. .. >>>>> [ WALL TIME: 423.866792 s ] [ CPU TIME: 27678.806653 s ] <<<<< .. ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 17.472202 GB ] [ VIRT MEM : 24.221928 GB ] <<<<< .. .. >>>>> [ WALL TIME: 431.737240 s ] [ CPU TIME: 28243.882362 s ] <<<<< .. * Number of generators 777 .. >>>>> [ RES MEM : 17.472202 GB ] [ VIRT MEM : 24.221928 GB ] <<<<< .. .. >>>>> [ WALL TIME: 431.737556 s ] [ CPU TIME: 28243.905153 s ] <<<<< .. * Number of selectors 777 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 777 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2079400002583861 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1494914542 0.204 2.0805897504 0.2135692036 81.4335 6 -154.2311786818 0.923E-01 2.2585164780 0.2539163070 91.5034 388 -154.2963250988 0.415E-02 2.4172647160 0.2831288914 92.5766 395 -154.2972800805 0.409E-02 2.4188496306 0.2838157098 93.5844 397 -154.2968934096 0.409E-02 2.4181026413 0.2835494296 94.6271 412 -154.2971747104 0.401E-02 2.4189792764 0.2837278785 95.8915 420 -154.2972166192 0.398E-02 2.4189031324 0.2837860182 97.6578 446 -154.2977470617 0.380E-02 2.4192784893 0.2841555727 99.4464 452 -154.2979477544 0.375E-02 2.4195063395 0.2842897475 100.5854 459 -154.2976835117 0.373E-02 2.4190125722 0.2841107496 101.8764 465 -154.2973087246 0.371E-02 2.4182321802 0.2838591698 102.9431 467 -154.2969989982 0.371E-02 2.4176366009 0.2836433387 104.2338 487 -154.2968840904 0.363E-02 2.4170965066 0.2835912551 105.3247 495 -154.2973344354 0.358E-02 2.4177704601 0.2839057741 106.5756 519 -154.2969280562 0.348E-02 2.4175712560 0.2835546176 107.9086 521 -154.2970348551 0.347E-02 2.4177295136 0.2836294641 109.9274 543 -154.2967270917 0.345E-02 2.4180749749 0.2832934674 111.4437 545 -154.2968299250 0.344E-02 2.4182244149 0.2833659762 113.1216 577 -154.2963948059 0.337E-02 2.4171941365 0.2831412478 114.1787 584 -154.2963319766 0.334E-02 2.4169627911 0.2830964377 115.1956 595 -154.2965819194 0.330E-02 2.4172451054 0.2832757648 116.8308 609 -154.2964660707 0.326E-02 2.4168428063 0.2832097375 117.9367 621 -154.2964560932 0.322E-02 2.4166571049 0.2832137130 119.6739 651 -154.2962334506 0.313E-02 2.4168546622 0.2828909323 120.7151 661 -154.2964708694 0.310E-02 2.4171485900 0.2830651609 121.8752 672 -154.2966898994 0.306E-02 2.4173955145 0.2832244521 123.1721 678 -154.2968542532 0.305E-02 2.4176276610 0.2833501918 124.3986 690 -154.2964481425 0.303E-02 2.4170225125 0.2830578519 125.4279 715 -154.2964460951 0.296E-02 2.4167066060 0.2830749497 126.8856 735 -154.2967032185 0.293E-02 2.4179255316 0.2831286130 128.3745 756 -154.2965767360 0.290E-02 2.4175638893 0.2830817750 129.5063 774 -154.2935615330 0.00 2.4119409626 0.2809247772 130.3688 ========== ================= =========== =============== =============== ================= n_d = 7411 Using pt2-matching weight in selection # PT2 weight 1.000000 1.000000 # Total weight 1.000000 2.442491 .. >>>>> [ RES MEM : 17.775139 GB ] [ VIRT MEM : 24.502167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 562.148311 s ] [ CPU TIME: 37588.358832 s ] <<<<< .. * Number of generators 774 .. >>>>> [ RES MEM : 17.775139 GB ] [ VIRT MEM : 24.502167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 562.148619 s ] [ CPU TIME: 37588.381379 s ] <<<<< .. * Number of selectors 774 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.051625 0.9509097 # Total weight 1.051625 2.322588 * Correlation ratio 0.2134980444063716E-10 Summary at N_det = 5241 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.69691699 -153.59849678 # Excit. (au) 0.00000000 0.09842021 # Excit. (eV) 0.00000000 2.67815139 # PT2 -0.74018716 ************** -0.69506475 0.00000000 # rPT2 -0.55645824 ************** -0.54262730 0.00000000 # # E+PT2 -154.43710415 ************** -154.29356153 0.00000000 # E+rPT2 -154.25337523 ************** -154.14112408 0.00000000 # Excit. (au) 0.00000000 ************** 0.14354262 ************** # Excit. (eV) 0.00000000 ************** 3.90599511 ************** # ============ ============================= ============================= N_det = 5241 N_states = 2 N_sop = 2621 * State 1 < S^2 > = 2.812566499419035E-026 E = -153.696916988709 Variance = 2.44761685272138 PT norm = 0.574609073257154 PT2 = -0.740187162225867 rPT2 = -0.556458237108831 E+PT2 = -154.437104150935 +/- 3.402823466385289E+038 E+rPT2 = -154.253375225818 +/- 2.558176153181525E+038 * State 2 < S^2 > = 1.253823827032868E-010 E = -153.598496778179 Variance = 2.41194096258048 PT norm = 0.530023374180253 PT2 = -0.695064754836441 rPT2 = -0.542627301165998 E+PT2 = -154.293561533016 +/- 0.000000000000000E+000 E+rPT2 = -154.141124079345 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 9.842021052969585E-002 2.67815138624459 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.143542617919122 3.90599511112896 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.112251146472545 3.05451047010598 .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 17.775139 GB ] [ VIRT MEM : 24.502167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 562.152669 s ] [ CPU TIME: 37588.667237 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 98.8385716366158 Ven = -555.304414906277 Vee = 149.356457059191 Vecp = 0.000000000000000E+000 T = 153.412469221761 State 2 --------- Vnn = 98.8385716366158 Ven = -554.390263446797 Vee = 148.683061221088 Vecp = 0.000000000000000E+000 T = 153.270133810914 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 17.859619 GB ] [ VIRT MEM : 24.584385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 562.208952 s ] [ CPU TIME: 37592.544165 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 17.859619 GB ] [ VIRT MEM : 24.584385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 562.211811 s ] [ CPU TIME: 37592.734413 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 17.859619 GB ] [ VIRT MEM : 24.584385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 562.222652 s ] [ CPU TIME: 37593.485094 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 17.859619 GB ] [ VIRT MEM : 24.584385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 564.086104 s ] [ CPU TIME: 37616.287810 s ] <<<<< .. * Number of unique alpha determinants 3954 * Number of unique beta determinants 3954 .. >>>>> [ RES MEM : 17.786961 GB ] [ VIRT MEM : 24.506649 GB ] <<<<< .. .. >>>>> [ WALL TIME: 564.517971 s ] [ CPU TIME: 37647.296077 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 12653 * Number of threads for diagonalization 72 * Memory(Gb) 0.3495064005255699E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.6969321571 0.000009 0.106E+00 -153.5984989319 0.000001 0.764E-01 2 -153.8043789159 0.000120 0.409E-02 -153.6919739220 0.000046 0.217E-01 3 -153.8092739039 0.000041 0.227E-03 -153.6968118206 0.000006 0.856E-03 4 -153.8095581593 0.000008 0.187E-04 -153.6974096564 0.000001 0.241E-04 5 -153.8095766000 0.000001 0.246E-05 -153.6974311940 0.000000 0.133E-05 6 -153.8095794308 0.000000 0.290E-06 -153.6974324452 0.000000 0.834E-07 7 -153.8095797554 0.000000 0.128E-07 -153.6974325108 0.000000 0.677E-08 8 -153.8095797702 0.000000 0.450E-09 -153.6974325142 0.000000 0.111E-08 9 -153.8095797707 0.000000 0.400E-10 -153.6974325144 0.000000 0.999E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 17.799202 GB ] [ VIRT MEM : 24.523510 GB ] <<<<< .. .. >>>>> [ WALL TIME: 568.252864 s ] [ CPU TIME: 37915.526873 s ] <<<<< .. .. >>>>> [ RES MEM : 17.793678 GB ] [ VIRT MEM : 24.515011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 568.254030 s ] [ CPU TIME: 37915.611361 s ] <<<<< .. * Energy of state 1 -153.8095797707076 * S^2 of state 1 0.5817073018962560E-10 * Energy of state 2 -153.6974325143924 * S^2 of state 2 0.2362810317529697E-09 * Saved determinants 12653 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.051625 0.9509097 # Total weight 1.051625 2.055804 .. >>>>> [ RES MEM : 17.791710 GB ] [ VIRT MEM : 24.512299 GB ] <<<<< .. .. >>>>> [ WALL TIME: 568.906885 s ] [ CPU TIME: 37943.529718 s ] <<<<< .. * Number of generators 8890 .. >>>>> [ RES MEM : 17.791710 GB ] [ VIRT MEM : 24.512299 GB ] <<<<< .. .. >>>>> [ WALL TIME: 568.907195 s ] [ CPU TIME: 37943.552532 s ] <<<<< .. * Number of selectors 8890 * Number of comb teeth 50 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8095797707076 * PT2 Energy denominator -153.6974325143924 .. >>>>> [ RES MEM : 17.800045 GB ] [ VIRT MEM : 24.520641 GB ] <<<<< .. .. >>>>> [ WALL TIME: 568.932103 s ] [ CPU TIME: 37945.316008 s ] <<<<< .. * Number of generators 2830 .. >>>>> [ RES MEM : 17.800045 GB ] [ VIRT MEM : 24.520641 GB ] <<<<< .. .. >>>>> [ WALL TIME: 568.932392 s ] [ CPU TIME: 37945.337134 s ] <<<<< .. * Number of selectors 2830 * Number of comb teeth 42 * pt2_n_tasks_max 1 * Number of tasks 2830 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3864279989153147 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3758412666 0.117E-03 2.2289506757 0.1874742831 732.8628 1223 -154.3760958996 0.00 2.2303373984 0.1875314634 732.8933 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 17.909176 GB ] [ VIRT MEM : 24.562214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1301.888442 s ] [ CPU TIME: 90501.512070 s ] <<<<< .. * Number of generators 6069 .. >>>>> [ RES MEM : 17.909176 GB ] [ VIRT MEM : 24.562214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1301.888745 s ] [ CPU TIME: 90501.535124 s ] <<<<< .. * Number of selectors 6069 * Number of comb teeth 60 * pt2_n_tasks_max 1 * Number of tasks 6069 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3865886540338397 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2463033069 0.134E-02 2.2019634304 0.1776481236 264.6482 37 -154.2465758933 0.112E-03 2.2034255211 0.1777065281 267.7610 40 -154.2466176400 0.105E-03 2.2035762407 0.1777190599 271.7149 42 -154.2465855541 0.103E-03 2.2034494614 0.1777102262 280.7808 ========== ================= =========== =============== =============== ================= n_d = 17894 Using pt2-matching weight in selection # PT2 weight 1.051625 0.9509097 # Total weight 1.051625 2.055804 .. >>>>> [ RES MEM : 18.110802 GB ] [ VIRT MEM : 24.758564 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1582.733945 s ] [ CPU TIME: 110628.591000 s ] <<<<< .. * Number of generators 8890 .. >>>>> [ RES MEM : 18.110802 GB ] [ VIRT MEM : 24.758564 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1582.734245 s ] [ CPU TIME: 110628.613138 s ] <<<<< .. * Number of selectors 8890 * Number of comb teeth 50 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.100739 0.9084808 # Total weight 1.100739 1.964075 * Correlation ratio 0.1910457135003862 Summary at N_det = 12653 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.80957977 -153.69743251 # Excit. (au) 0.00000000 0.11214726 # Excit. (eV) 0.00000000 3.05168347 # PT2 -0.56651613 0.00000000 -0.54915304 0.00010317 # rPT2 -0.47705357 0.00000000 -0.46628876 0.00008760 # # E+PT2 -154.37609590 0.00000000 -154.24658555 0.00010317 # E+rPT2 -154.28663334 0.00000000 -154.16372127 0.00008760 # Excit. (au) 0.00000000 0.00000000 0.12951035 0.00010317 # Excit. (eV) 0.00000000 0.00000000 3.52415738 0.00280735 # ============ ============================= ============================= N_det = 12653 N_states = 2 N_sop = 3983 * State 1 < S^2 > = 5.817073018962560E-011 E = -153.809579770708 Variance = 2.23033739835857 PT norm = 0.433049031125628 PT2 = -0.566516128918002 rPT2 = -0.477053574071758 E+PT2 = -154.376095899626 +/- 0.000000000000000E+000 E+rPT2 = -154.286633344779 +/- 0.000000000000000E+000 * State 2 < S^2 > = 2.362810317529697E-010 E = -153.697432514392 Variance = 2.20344946135014 PT norm = 0.421556907460595 PT2 = -0.549153039709781 rPT2 = -0.466288758881498 E+PT2 = -154.246585554102 +/- 1.031682484605166E-004 E+rPT2 = -154.163721273274 +/- 8.760070700155942E-005 ----- Variational Energy difference (au | eV) Delta E = 0.112147256315211 3.05168347382764 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.129510345523431 3.52415738119094 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.122912071505482 3.34460912974048 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.452562398247 Vee = 149.217843095168 Vecp = 0.000000000000000E+000 T = 153.586567895755 State 2 --------- Vnn = 98.8385716366158 Ven = -554.245873384900 Vee = 148.363387854401 Vecp = 0.000000000000000E+000 T = 153.346481379491 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5565 -154.48644409 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.5426 -154.30174876 0.18469532 5.02581762 =========== =================== =================== =================== * Number of unique alpha determinants 7068 * Number of unique beta determinants 7068 .. >>>>> [ RES MEM : 18.197781 GB ] [ VIRT MEM : 24.838207 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1583.750984 s ] [ CPU TIME: 110700.280338 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 30566 * Number of threads for diagonalization 72 * Memory(Gb) 0.7291759923100471E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.8095903522 0.000008 0.352E-01 -153.6974326656 0.000000 0.288E-01 2 -153.8776553202 0.000007 0.199E-02 -153.7522555094 0.000010 0.401E-02 3 -153.8786583458 0.000001 0.169E-03 -153.7533610966 0.000001 0.315E-03 4 -153.8787647758 0.000000 0.422E-05 -153.7536050366 0.000000 0.331E-04 5 -153.8787704758 0.000000 0.260E-06 -153.7536339585 0.000000 0.905E-06 6 -153.8787708704 0.000000 0.267E-07 -153.7536352333 0.000000 0.386E-07 7 -153.8787709108 0.000000 0.241E-08 -153.7536352866 0.000000 0.175E-08 8 -153.8787709139 0.000000 0.121E-09 -153.7536352888 0.000000 0.101E-09 9 -153.8787709141 0.000000 0.579E-11 -153.7536352889 0.000000 0.651E-11 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 18.246719 GB ] [ VIRT MEM : 24.874329 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1592.017052 s ] [ CPU TIME: 111285.455587 s ] <<<<< .. .. >>>>> [ RES MEM : 18.233074 GB ] [ VIRT MEM : 24.853813 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1592.019148 s ] [ CPU TIME: 111285.606592 s ] <<<<< .. * Energy of state 1 -153.8787709140609 * S^2 of state 1 0.2151621218074705E-10 * Energy of state 2 -153.7536352889122 * S^2 of state 2 0.3761828501050980E-11 * Saved determinants 30566 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.100739 0.9084808 # Total weight 1.100739 1.906813 .. >>>>> [ RES MEM : 18.230026 GB ] [ VIRT MEM : 24.844772 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1593.250039 s ] [ CPU TIME: 111338.838340 s ] <<<<< .. * Number of generators 26679 .. >>>>> [ RES MEM : 18.230026 GB ] [ VIRT MEM : 24.844772 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1593.250389 s ] [ CPU TIME: 111338.864195 s ] <<<<< .. * Number of selectors 26679 * Number of comb teeth 79 * pt2_n_tasks_max 3 * PT2 Energy denominator -153.8787709140609 * PT2 Energy denominator -153.7536352889122 .. >>>>> [ RES MEM : 18.245636 GB ] [ VIRT MEM : 24.859329 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1593.287387 s ] [ CPU TIME: 111341.518914 s ] <<<<< .. * Number of generators 8517 .. >>>>> [ RES MEM : 18.245636 GB ] [ VIRT MEM : 24.859329 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1593.287700 s ] [ CPU TIME: 111341.541971 s ] <<<<< .. * Number of selectors 8517 * Number of comb teeth 70 * pt2_n_tasks_max 1 * Number of tasks 8517 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8178228534385562 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3599594337 0.969E-03 2.0666580323 0.1423947202 1101.1145 1124 -154.3600452592 0.140E-05 2.0664844345 0.1424224318 1103.9968 1129 -154.3600453620 0.139E-05 2.0664849865 0.1424224509 1106.3877 1162 -154.3600451873 0.139E-05 2.0664835741 0.1424224379 1110.6864 1191 -154.3600452409 0.137E-05 2.0664829690 0.1424224715 1111.8709 1205 -154.3600454010 0.136E-05 2.0664837781 0.1424225021 1116.0145 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 18.611671 GB ] [ VIRT MEM : 25.026611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2709.430894 s ] [ CPU TIME: 191294.037918 s ] <<<<< .. * Number of generators 18194 .. >>>>> [ RES MEM : 18.611671 GB ] [ VIRT MEM : 25.026611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2709.431223 s ] [ CPU TIME: 191294.062160 s ] <<<<< .. * Number of selectors 18194 * Number of comb teeth 84 * pt2_n_tasks_max 2 * Number of tasks 18482 * Number of fragmented tasks 288 * Number of threads for PT2 72 * Memory (Gb) 0.8183400570601225 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2343690223 0.527E-03 2.0713906928 0.1411004537 313.3924 12 -154.2341459023 0.446E-03 2.0696916448 0.1410638254 336.9491 18 -154.2340257218 0.319E-03 2.0695320501 0.1410107915 388.9801 ========== ================= =========== =============== =============== ================= n_d = 43226 Using pt2-matching weight in selection # PT2 weight 1.100739 0.9084808 # Total weight 1.100739 1.906813 .. >>>>> [ RES MEM : 18.981667 GB ] [ VIRT MEM : 25.395401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3098.658666 s ] [ CPU TIME: 219218.276264 s ] <<<<< .. * Number of generators 26679 .. >>>>> [ RES MEM : 18.981667 GB ] [ VIRT MEM : 25.395401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3098.664631 s ] [ CPU TIME: 219218.699286 s ] <<<<< .. * Number of selectors 26679 * Number of comb teeth 79 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.102606 0.9069425 # Total weight 1.102606 1.903584 * Correlation ratio 0.3015174078208249 Summary at N_det = 30566 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.87877091 -153.75363529 # Excit. (au) 0.00000000 0.12513563 # Excit. (eV) 0.00000000 3.40511513 # PT2 -0.48127423 0.00000136 -0.48025538 0.00029704 # rPT2 -0.42127518 0.00000119 -0.42091839 0.00026034 # # E+PT2 -154.36004514 0.00000136 -154.23389067 0.00029704 # E+rPT2 -154.30004610 0.00000119 -154.17455368 0.00026034 # Excit. (au) 0.00000000 0.00000192 0.12615447 0.00029704 # Excit. (eV) 0.00000000 0.00005234 3.43283937 0.00808283 # ============ ============================= ============================= N_det = 30566 N_states = 2 N_sop = 6622 * State 1 < S^2 > = 2.151621218074705E-011 E = -153.878770914061 Variance = 2.06648255194537 PT norm = 0.377388987162469 PT2 = -0.481274225797974 rPT2 = -0.421275183095149 E+PT2 = -154.360045139859 +/- 1.360081501364342E-006 E+rPT2 = -154.300046097156 +/- 1.190524139458290E-006 * State 2 < S^2 > = 3.761828501050980E-012 E = -153.753635288912 Variance = 2.06901154884041 PT norm = 0.375460117796315 PT2 = -0.480255379175489 rPT2 = -0.420918387754770 E+PT2 = -154.233890668088 +/- 2.970351958646907E-004 E+rPT2 = -154.174553676667 +/- 2.603356072022297E-004 ----- Variational Energy difference (au | eV) Delta E = 0.125135625148630 3.40511512987741 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.126154471771115 3.43283936943851 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.125492420489024 3.41482402940465 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.426012034018 Vee = 149.072324326297 Vecp = 0.000000000000000E+000 T = 153.636345157044 State 2 --------- Vnn = 98.8385716366158 Ven = -554.138384569633 Vee = 148.145965337427 Vecp = 0.000000000000000E+000 T = 153.400212306678 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4771 -154.40134805 -0.5565 -154.44985417 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4663 -154.27505005 0.12629800 3.43674486 -0.5426 -154.29176931 0.15808486 4.30170984 =========== =================== =================== =================== * Number of unique alpha determinants 13917 * Number of unique beta determinants 13917 .. >>>>> [ RES MEM : 19.072327 GB ] [ VIRT MEM : 25.488945 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3101.424003 s ] [ CPU TIME: 219366.100570 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 73802 * Number of threads for diagonalization 72 * Memory(Gb) 0.1615126058459282 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.8787714170 0.000000 0.320E-01 -153.7536426277 0.000005 0.242E-01 2 -153.9544905250 0.000004 0.251E-02 -153.8112331255 0.000005 0.290E-02 3 -153.9556539624 0.000001 0.163E-03 -153.8121924348 0.000001 0.238E-03 4 -153.9558223817 0.000000 0.684E-05 -153.8124121766 0.000000 0.177E-04 5 -153.9558336650 0.000000 0.393E-06 -153.8124356323 0.000000 0.538E-06 6 -153.9558343553 0.000000 0.348E-07 -153.8124364846 0.000000 0.250E-07 7 -153.9558344137 0.000000 0.257E-08 -153.8124365212 0.000000 0.174E-08 8 -153.9558344180 0.000000 0.118E-09 -153.8124365230 0.000000 0.122E-09 9 -153.9558344182 0.000000 0.518E-11 -153.8124365232 0.000000 0.685E-11 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 19.165874 GB ] [ VIRT MEM : 25.599762 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3124.740275 s ] [ CPU TIME: 220604.985857 s ] <<<<< .. .. >>>>> [ RES MEM : 19.133007 GB ] [ VIRT MEM : 25.549950 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3124.744682 s ] [ CPU TIME: 220605.289744 s ] <<<<< .. * Energy of state 1 -153.9558344181667 * S^2 of state 1 0.2292828787962025E-10 * Energy of state 2 -153.8124365231649 * S^2 of state 2 0.5588693323469144E-11 * Saved determinants 73802 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.102606 0.9069425 # Total weight 1.102606 1.869839 .. >>>>> [ RES MEM : 19.097744 GB ] [ VIRT MEM : 25.510117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3128.464030 s ] [ CPU TIME: 220690.034725 s ] <<<<< .. * Number of generators 69505 .. >>>>> [ RES MEM : 19.097744 GB ] [ VIRT MEM : 25.510117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3128.464494 s ] [ CPU TIME: 220690.068462 s ] <<<<< .. * Number of selectors 69505 * Number of comb teeth 99 * pt2_n_tasks_max 7 * PT2 Energy denominator -153.9558344181667 * PT2 Energy denominator -153.8124365231649 .. >>>>> [ RES MEM : 19.141094 GB ] [ VIRT MEM : 25.549038 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3128.541381 s ] [ CPU TIME: 220695.589741 s ] <<<<< .. * Number of generators 23466 .. >>>>> [ RES MEM : 19.141094 GB ] [ VIRT MEM : 25.549038 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3128.541746 s ] [ CPU TIME: 220695.616416 s ] <<<<< .. * Number of selectors 23466 * Number of comb teeth 95 * pt2_n_tasks_max 3 * Number of tasks 24366 * Number of fragmented tasks 450 * Number of threads for PT2 72 * Memory (Gb) 1.859202607795596 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3517732618 0.490E-03 1.8598861563 0.1047862424 651.1221 32 -154.3519875367 0.155E-03 1.8605393045 0.1048628814 683.8220 39 -154.3518921908 0.156E-03 1.8599081021 0.1048482983 690.1191 40 -154.3518847633 0.152E-03 1.8599054557 0.1048456498 735.1394 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 20.591682 GB ] [ VIRT MEM : 26.656017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3863.933986 s ] [ CPU TIME: 273458.627541 s ] <<<<< .. * Number of generators 46142 .. >>>>> [ RES MEM : 20.591682 GB ] [ VIRT MEM : 26.656017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3863.934378 s ] [ CPU TIME: 273458.655940 s ] <<<<< .. * Number of selectors 46142 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 55011 * Number of fragmented tasks 7537 * Number of threads for PT2 72 * Memory (Gb) 1.860400551334023 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2278786937 0.156E-02 1.9148166397 0.1121208831 296.0919 5 -154.2274738338 0.962E-03 1.9116785797 0.1120621579 322.2488 6 -154.2277624076 0.792E-03 1.9144285412 0.1120606924 336.8128 7 -154.2275591230 0.634E-03 1.9136465324 0.1120040849 371.7505 8 -154.2276938313 0.563E-03 1.9140372461 0.1120370200 459.6855 ========== ================= =========== =============== =============== ================= n_d = 104371 Using pt2-matching weight in selection # PT2 weight 1.102606 0.9069425 # Total weight 1.102606 1.869839 .. >>>>> [ RES MEM : 20.286480 GB ] [ VIRT MEM : 26.329342 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4324.179501 s ] [ CPU TIME: 306454.283604 s ] <<<<< .. * Number of generators 69505 .. >>>>> [ RES MEM : 20.286480 GB ] [ VIRT MEM : 26.329342 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4324.179960 s ] [ CPU TIME: 306454.318051 s ] <<<<< .. * Number of selectors 69505 * Number of comb teeth 99 * pt2_n_tasks_max 7 Using pt2-matching weight in selection # PT2 weight 0.9661976 1.034985 # Total weight 0.9661976 2.133823 * Correlation ratio 0.4193781927474131 Summary at N_det = 73802 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.95583442 -153.81243652 # Excit. (au) 0.00000000 0.14339790 # Excit. (eV) 0.00000000 3.90205700 # PT2 -0.39605035 0.00015189 -0.41525731 0.00056345 # rPT2 -0.35846667 0.00013748 -0.37342040 0.00050668 # # E+PT2 -154.35188476 0.00015189 -154.22769383 0.00056345 # E+rPT2 -154.31430109 0.00013748 -154.18585692 0.00050668 # Excit. (au) 0.00000000 0.00021481 0.12419093 0.00058357 # Excit. (eV) 0.00000000 0.00584531 3.37940871 0.01587965 # ============ ============================= ============================= N_det = 73802 N_states = 2 N_sop = 12480 * State 1 < S^2 > = 2.292828787962025E-011 E = -153.955834418167 Variance = 1.85990545567016 PT norm = 0.323798779740983 PT2 = -0.396050345157365 rPT2 = -0.358466673822511 E+PT2 = -154.351884763324 +/- 1.518944325892105E-004 E+rPT2 = -154.314301091989 +/- 1.374802286834954E-004 * State 2 < S^2 > = 5.588693323469144E-012 E = -153.812436523165 Variance = 1.91403724605251 PT norm = 0.334719315185359 PT2 = -0.415257308169528 rPT2 = -0.373420399426229 E+PT2 = -154.227693831334 +/- 5.634516238487380E-004 E+rPT2 = -154.185856922591 +/- 5.066842323917778E-004 ----- Variational Energy difference (au | eV) Delta E = 0.143397895001783 3.90205699842216 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.124190931989621 3.37940870962328 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.128444169398051 3.49514523975372 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.453400879363 Vee = 148.962011456025 Vecp = 0.000000000000000E+000 T = 153.696983368555 State 2 --------- Vnn = 98.8385716366158 Ven = -554.023648651469 Vee = 147.923366259497 Vecp = 0.000000000000000E+000 T = 153.449274232192 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4213 -154.39565855 -0.4771 -154.39801302 -0.5565 -154.42707923 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4209 -154.27472095 0.12093760 3.29088093 -0.4663 -154.27486838 0.12314464 3.35093770 -0.5426 -154.28549735 0.14158187 3.85264050 =========== =================== =================== =================== * Number of unique beta determinants 29873 * Number of unique alpha determinants 29873 .. >>>>> [ RES MEM : 20.343143 GB ] [ VIRT MEM : 26.409763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4331.948542 s ] [ CPU TIME: 306975.631809 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 178192 * Number of threads for diagonalization 72 * Memory(Gb) 0.3727698698639870 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.9558345655 0.000000 0.268E-01 -153.8124390520 0.000002 0.247E-01 2 -154.0334003680 0.000002 0.179E-02 -153.8820981465 0.000004 0.223E-02 3 -154.0343508056 0.000000 0.115E-03 -153.8830491943 0.000001 0.187E-03 4 -154.0344949154 0.000000 0.479E-05 -153.8832447301 0.000000 0.112E-04 5 -154.0345040215 0.000000 0.222E-06 -153.8832635778 0.000000 0.424E-06 6 -154.0345044583 0.000000 0.153E-07 -153.8832642655 0.000000 0.234E-07 7 -154.0345044862 0.000000 0.108E-08 -153.8832642992 0.000000 0.120E-08 8 -154.0345044882 0.000000 0.618E-10 -153.8832643010 0.000000 0.582E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 20.575699 GB ] [ VIRT MEM : 26.740318 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4383.632646 s ] [ CPU TIME: 310680.454745 s ] <<<<< .. .. >>>>> [ RES MEM : 20.504002 GB ] [ VIRT MEM : 26.620193 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4383.642402 s ] [ CPU TIME: 310681.156339 s ] <<<<< .. * Energy of state 1 -154.0345044882134 * S^2 of state 1 0.5419376731935773E-10 * Energy of state 2 -153.8832643010345 * S^2 of state 2 0.5938219543291176E-11 * Saved determinants 178192 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.9661976 1.034985 # Total weight 0.9661976 2.113315 .. >>>>> [ RES MEM : 20.393375 GB ] [ VIRT MEM : 26.508080 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4390.036613 s ] [ CPU TIME: 310819.215300 s ] <<<<< .. * Number of generators 172584 .. >>>>> [ RES MEM : 20.393375 GB ] [ VIRT MEM : 26.508080 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4390.037304 s ] [ CPU TIME: 310819.259098 s ] <<<<< .. * Number of selectors 172584 * Number of comb teeth 100 * pt2_n_tasks_max 18 * PT2 Energy denominator -154.0345044882134 * PT2 Energy denominator -153.8832643010345 .. >>>>> [ RES MEM : 20.517220 GB ] [ VIRT MEM : 26.632687 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4390.247546 s ] [ CPU TIME: 310833.249278 s ] <<<<< .. * Number of generators 55812 .. >>>>> [ RES MEM : 20.517220 GB ] [ VIRT MEM : 26.632687 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4390.247960 s ] [ CPU TIME: 310833.278039 s ] <<<<< .. * Number of selectors 55812 * Number of comb teeth 100 * pt2_n_tasks_max 6 * Number of tasks 71622 * Number of fragmented tasks 12594 * Number of threads for PT2 72 * Memory (Gb) 4.373276908844709 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3512207223 0.202E-02 1.6200380515 0.0756785595 695.4248 15 -154.3505846085 0.657E-03 1.6195733282 0.0753924222 752.5797 23 -154.3508278535 0.446E-03 1.6205810312 0.0754498738 765.2808 24 -154.3507332629 0.437E-03 1.6199530351 0.0754322785 770.0739 25 -154.3506873102 0.422E-03 1.6196422957 0.0754225091 787.6768 26 -154.3505632512 0.405E-03 1.6188909010 0.0753997275 829.3222 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 22.258820 GB ] [ VIRT MEM : 27.514862 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5247.559853 s ] [ CPU TIME: 372328.902504 s ] <<<<< .. * Number of generators 117089 .. >>>>> [ RES MEM : 22.258820 GB ] [ VIRT MEM : 27.514862 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5247.560429 s ] [ CPU TIME: 372328.943151 s ] <<<<< .. * Number of selectors 117089 * Number of comb teeth 100 * pt2_n_tasks_max 12 * Number of tasks 154873 * Number of fragmented tasks 15922 * Number of threads for PT2 72 * Memory (Gb) 4.376536559425294 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2240546145 0.149E-02 1.6971790157 0.0837539658 363.2505 4 -154.2244167917 0.114E-02 1.6976380220 0.0839197941 434.8253 5 -154.2245192446 0.830E-03 1.6968065797 0.0839932420 514.2912 6 -154.2239612140 0.841E-03 1.6933828539 0.0839052807 571.4362 8 -154.2237775277 0.667E-03 1.6933717755 0.0838192768 698.0362 9 -154.2236990202 0.564E-03 1.6931412532 0.0838012368 718.7491 12 -154.2234253745 0.450E-03 1.6922060759 0.0837175519 740.9006 13 -154.2233389620 0.422E-03 1.6920381315 0.0836870412 822.6046 14 -154.2230432893 0.493E-03 1.6909518844 0.0836009222 852.4040 ========== ================= =========== =============== =============== ================= n_d = 252001 Using pt2-matching weight in selection # PT2 weight 0.9661976 1.034985 # Total weight 0.9661976 2.113315 .. >>>>> [ RES MEM : 24.796860 GB ] [ VIRT MEM : 29.998093 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6100.910169 s ] [ CPU TIME: 433530.319230 s ] <<<<< .. * Number of generators 172584 .. >>>>> [ RES MEM : 24.796860 GB ] [ VIRT MEM : 29.998093 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6100.910884 s ] [ CPU TIME: 433530.370524 s ] <<<<< .. * Number of selectors 172584 * Number of comb teeth 100 * pt2_n_tasks_max 18 Using pt2-matching weight in selection # PT2 weight 0.8109677 1.233095 # Total weight 0.8109677 2.517831 * Correlation ratio 0.5345919036112934 Summary at N_det = 178192 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.03450449 -153.88326430 # Excit. (au) 0.00000000 0.15124019 # Excit. (eV) 0.00000000 4.11545672 # PT2 -0.31605876 0.00040462 -0.33977899 0.00049321 # rPT2 -0.29389887 0.00037626 -0.31356469 0.00045516 # # E+PT2 -154.35056325 0.00040462 -154.22304329 0.00049321 # E+rPT2 -154.32840336 0.00037626 -154.19682899 0.00045516 # Excit. (au) 0.00000000 0.00057223 0.12751996 0.00063795 # Excit. (eV) 0.00000000 0.01557106 3.46999626 0.01735939 # ============ ============================= ============================= N_det = 178192 N_states = 2 N_sop = 25018 * State 1 < S^2 > = 5.419376731935773E-011 E = -154.034504488213 Variance = 1.61889090101323 PT norm = 0.274590108127678 PT2 = -0.316058762959151 rPT2 = -0.293898868376427 E+PT2 = -154.350563251173 +/- 4.046247278241131E-004 E+rPT2 = -154.328403356590 +/- 3.762551891022751E-004 * State 2 < S^2 > = 5.938219543291176E-012 E = -153.883264301035 Variance = 1.69095188436625 PT norm = 0.289138240654421 PT2 = -0.339778988274739 rPT2 = -0.313564690940054 E+PT2 = -154.223043289309 +/- 4.932073138151303E-004 E+rPT2 = -154.196828991975 +/- 4.551558638486686E-004 ----- Variational Energy difference (au | eV) Delta E = 0.151240187178928 4.11545672143147 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.127519961863340 3.46999626194781 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.131574364615318 3.58032222337550 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.511996569785 Vee = 148.873480968567 Vecp = 0.000000000000000E+000 T = 153.765439476389 State 2 --------- Vnn = 98.8385716366158 Ven = -553.941163394371 Vee = 147.711341139275 Vecp = 0.000000000000000E+000 T = 153.507986317445 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3585 -154.39259385 -0.4213 -154.39391653 -0.4771 -154.39565380 -0.5565 -154.41380657 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3734 -154.25430811 0.13828574 3.76294816 -0.4209 -154.26199404 0.13192249 3.58979517 -0.4663 -154.26595364 0.12970016 3.52932247 -0.5426 -154.27558439 0.13822218 3.76121849 =========== =================== =================== =================== * Number of unique beta determinants 65748 * Number of unique alpha determinants 65748 .. >>>>> [ RES MEM : 24.920734 GB ] [ VIRT MEM : 30.186947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6132.680853 s ] [ CPU TIME: 435640.795005 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 430198 * Number of threads for diagonalization 72 * Memory(Gb) 0.8706959374248981 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.0345047720 0.000000 0.208E-01 -153.8832643660 0.000000 0.252E-01 2 -154.1045325168 0.000001 0.114E-02 -153.9678527678 0.000003 0.187E-02 3 -154.1052091372 0.000000 0.663E-04 -153.9688730675 0.000001 0.132E-03 4 -154.1053015084 0.000000 0.295E-05 -153.9690439777 0.000000 0.656E-05 5 -154.1053077143 0.000000 0.143E-06 -153.9690571228 0.000000 0.313E-06 6 -154.1053080301 0.000000 0.751E-08 -153.9690576859 0.000000 0.159E-07 7 -154.1053080459 0.000000 0.456E-09 -153.9690577132 0.000000 0.756E-09 8 -154.1053080468 0.000000 0.263E-10 -153.9690577145 0.000000 0.405E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 25.262329 GB ] [ VIRT MEM : 30.702995 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6361.175104 s ] [ CPU TIME: 451843.811002 s ] <<<<< .. .. >>>>> [ RES MEM : 24.896946 GB ] [ VIRT MEM : 30.222027 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6361.234332 s ] [ CPU TIME: 451848.065568 s ] <<<<< .. * Energy of state 1 -154.1053080467961 * S^2 of state 1 0.2638431760939784E-10 * Energy of state 2 -153.9690577145318 * S^2 of state 2 0.6597034274753742E-11 * Saved determinants 430198 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.8109677 1.233095 # Total weight 0.8109677 2.509801 .. >>>>> [ RES MEM : 24.889217 GB ] [ VIRT MEM : 30.215282 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6372.422016 s ] [ CPU TIME: 452033.318300 s ] <<<<< .. * Number of generators 420941 .. >>>>> [ RES MEM : 24.889217 GB ] [ VIRT MEM : 30.215282 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6372.423311 s ] [ CPU TIME: 452033.410473 s ] <<<<< .. * Number of selectors 420941 * Number of comb teeth 100 * pt2_n_tasks_max 43 * PT2 Energy denominator -154.1053080467961 * PT2 Energy denominator -153.9690577145318 .. >>>>> [ RES MEM : 25.196068 GB ] [ VIRT MEM : 30.521542 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6372.963465 s ] [ CPU TIME: 452068.849006 s ] <<<<< .. * Number of generators 111417 .. >>>>> [ RES MEM : 25.196068 GB ] [ VIRT MEM : 30.521542 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6372.964026 s ] [ CPU TIME: 452068.890951 s ] <<<<< .. * Number of selectors 111417 * Number of comb teeth 100 * pt2_n_tasks_max 12 * Number of tasks 167223 * Number of fragmented tasks 22467 * Number of threads for PT2 72 * Memory (Gb) 10.44129824485630 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3503355947 0.219E-02 1.3591474811 0.0531468309 672.4981 9 -154.3510235089 0.822E-03 1.3645239335 0.0532285034 680.7960 12 -154.3515030739 0.889E-03 1.3680866414 0.0533162433 792.7745 13 -154.3513032820 0.700E-03 1.3682086414 0.0532471808 852.5830 15 -154.3514863552 0.618E-03 1.3690028116 0.0532871404 935.1209 17 -154.3514251224 0.544E-03 1.3688212662 0.0532695667 980.5219 19 -154.3511401198 0.502E-03 1.3663596040 0.0532374444 1007.9250 20 -154.3512320473 0.485E-03 1.3668568491 0.0532547729 1013.4163 21 -154.3512641720 0.462E-03 1.3671020822 0.0532624213 1030.6929 22 -154.3511865283 0.447E-03 1.3668080111 0.0532430490 1180.8714 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 24.732098 GB ] [ VIRT MEM : 29.297642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7555.550934 s ] [ CPU TIME: 536873.584532 s ] <<<<< .. * Number of generators 310531 .. >>>>> [ RES MEM : 24.732098 GB ] [ VIRT MEM : 29.297642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7555.551949 s ] [ CPU TIME: 536873.656805 s ] <<<<< .. * Number of selectors 310531 * Number of comb teeth 100 * pt2_n_tasks_max 32 * Number of tasks 474918 * Number of fragmented tasks 34097 * Number of threads for PT2 72 * Memory (Gb) 10.45190952111036 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2254771665 0.253E-02 1.3964884859 0.0568541609 814.8342 4 -154.2249022768 0.186E-02 1.3928966064 0.0567513011 1077.1254 5 -154.2247808915 0.137E-02 1.3909389383 0.0567622680 1091.4512 8 -154.2243815091 0.924E-03 1.3873934306 0.0567238970 1135.3292 9 -154.2239759517 0.869E-03 1.3859176372 0.0566214004 1334.1902 10 -154.2236912242 0.828E-03 1.3848725273 0.0565575330 1627.6152 14 -154.2235291997 0.628E-03 1.3848331144 0.0564772885 1672.6952 15 -154.2233340027 0.588E-03 1.3836005147 0.0564395920 1700.9972 20 -154.2236547589 0.529E-03 1.3864041808 0.0564736057 1720.7815 21 -154.2237839401 0.520E-03 1.3872610253 0.0564972715 1854.5802 22 -154.2239589732 0.526E-03 1.3883505977 0.0565301564 1983.2236 26 -154.2238768395 0.412E-03 1.3874179629 0.0565245658 2013.1812 27 -154.2239725824 0.408E-03 1.3875526930 0.0565564638 2104.2741 29 -154.2240965496 0.413E-03 1.3877503497 0.0565963605 2168.3036 ========== ================= =========== =============== =============== ================= n_d = 608391 Using pt2-matching weight in selection # PT2 weight 0.8109677 1.233095 # Total weight 0.8109677 2.509801 .. >>>>> [ RES MEM : 29.735668 GB ] [ VIRT MEM : 34.170040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9727.015201 s ] [ CPU TIME: 692608.600597 s ] <<<<< .. * Number of generators 420941 .. >>>>> [ RES MEM : 29.735668 GB ] [ VIRT MEM : 34.170040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9727.016454 s ] [ CPU TIME: 692608.690053 s ] <<<<< .. * Number of selectors 420941 * Number of comb teeth 100 * pt2_n_tasks_max 43 Using pt2-matching weight in selection # PT2 weight 0.7569977 1.321008 # Total weight 0.7569977 2.688737 * Correlation ratio 0.6363257340511409 Summary at N_det = 430198 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.10530805 -153.96905771 # Excit. (au) 0.00000000 0.13625033 # Excit. (eV) 0.00000000 3.70756183 # PT2 -0.24582666 0.00039505 -0.25503884 0.00041304 # rPT2 -0.23340454 0.00037509 -0.24137773 0.00039091 # # E+PT2 -154.35113470 0.00039505 -154.22409655 0.00041304 # E+rPT2 -154.33871259 0.00037509 -154.21043545 0.00039091 # Excit. (au) 0.00000000 0.00055868 0.12703816 0.00057154 # Excit. (eV) 0.00000000 0.01520252 3.45688563 0.01555251 # ============ ============================= ============================= N_det = 430198 N_states = 2 N_sop = 51217 * State 1 < S^2 > = 2.638431760939784E-011 E = -154.105308046796 Variance = 1.36670783473171 PT norm = 0.230697605120911 PT2 = -0.245826657897728 rPT2 = -0.233404544758402 E+PT2 = -154.351134704694 +/- 3.950479257806212E-004 E+rPT2 = -154.338712591554 +/- 3.750853632519283E-004 * State 2 < S^2 > = 6.597034274753742E-012 E = -153.969057714532 Variance = 1.38775034965467 PT norm = 0.237899895923760 PT2 = -0.255038835086296 rPT2 = -0.241377733849381 E+PT2 = -154.224096549618 +/- 4.130369755530109E-004 E+rPT2 = -154.210435448381 +/- 3.909127373533290E-004 ----- Variational Energy difference (au | eV) Delta E = 0.136250332264297 3.70756183375378 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.127038155075729 3.45688562634565 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.128277143173307 3.49060022290270 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.601745713927 Vee = 148.821747149307 Vecp = 0.000000000000000E+000 T = 153.836118881209 State 2 --------- Vnn = 98.8385716366158 Ven = -553.909694419153 Vee = 147.525580998994 Vecp = 0.000000000000000E+000 T = 153.576484069011 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2939 -154.37848859 -0.3585 -154.38484845 -0.4213 -154.38808599 -0.4771 -154.39050246 -0.5565 -154.40337509 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3136 -154.25593253 0.12255607 3.33492174 -0.3734 -154.25533385 0.12951461 3.52427338 -0.4209 -154.25847649 0.12960950 3.52685540 -0.4663 -154.26121131 0.12929116 3.51819293 -0.5426 -154.26805034 0.13532476 3.68237560 =========== =================== =================== =================== * Number of unique beta determinants 154590 * Number of unique alpha determinants 154590 .. >>>>> [ RES MEM : 30.171631 GB ] [ VIRT MEM : 34.844227 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9885.574926 s ] [ CPU TIME: 703525.411885 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 1038595 * Number of threads for diagonalization 72 * Memory(Gb) 2.082982819527388 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1053080574 0.000000 0.163E-01 -153.9690582794 0.000000 0.209E-01 2 -154.1694503378 0.000001 0.865E-03 -154.0519717944 0.000002 0.125E-02 3 -154.1700173031 0.000000 0.473E-04 -154.0528302567 0.000000 0.793E-04 4 -154.1700905798 0.000000 0.193E-05 -154.0529439812 0.000000 0.516E-05 5 -154.1700949561 0.000000 0.111E-06 -154.0529513522 0.000000 0.405E-06 6 -154.1700952163 0.000000 0.552E-08 -154.0529522649 0.000000 0.221E-07 7 -154.1700952285 0.000000 0.289E-09 -154.0529523073 0.000000 0.101E-08 8 -154.1700952292 0.000000 0.176E-10 -154.0529523092 0.000000 0.508E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 31.070087 GB ] [ VIRT MEM : 36.017128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11128.673909 s ] [ CPU TIME: 789545.159230 s ] <<<<< .. .. >>>>> [ RES MEM : 30.188004 GB ] [ VIRT MEM : 34.855984 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11128.803788 s ] [ CPU TIME: 789552.734908 s ] <<<<< .. * Energy of state 1 -154.1700952291819 * S^2 of state 1 0.8197125879504767E-11 * Energy of state 2 -154.0529523092046 * S^2 of state 2 0.4869640190772453E-10 * Saved determinants 1038595 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.7569977 1.321008 # Total weight 0.7569977 2.690449 .. >>>>> [ RES MEM : 30.011147 GB ] [ VIRT MEM : 34.676220 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11154.646806 s ] [ CPU TIME: 789914.131177 s ] <<<<< .. * Number of generators 1019237 .. >>>>> [ RES MEM : 30.011147 GB ] [ VIRT MEM : 34.676220 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11154.649450 s ] [ CPU TIME: 789914.318494 s ] <<<<< .. * Number of selectors 1019237 * Number of comb teeth 100 * pt2_n_tasks_max 102 * PT2 Energy denominator -154.1700952291819 * PT2 Energy denominator -154.0529523092046 .. >>>>> [ RES MEM : 30.766441 GB ] [ VIRT MEM : 35.431263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11156.030016 s ] [ CPU TIME: 789984.860223 s ] <<<<< .. * Number of generators 218406 .. >>>>> [ RES MEM : 30.766441 GB ] [ VIRT MEM : 35.431263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11156.030861 s ] [ CPU TIME: 789984.921521 s ] <<<<< .. * Number of selectors 218406 * Number of comb teeth 100 * pt2_n_tasks_max 22 * Number of tasks 357825 * Number of fragmented tasks 36309 * Number of threads for PT2 72 * Memory (Gb) 25.08929537095129 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3568229556 0.150E-02 1.1196536053 0.0370268817 939.1090 8 -154.3577712516 0.143E-02 1.1264353241 0.0371632978 1113.6081 12 -154.3569857795 0.911E-03 1.1208350208 0.0370242208 1319.6016 14 -154.3566925174 0.800E-03 1.1184946733 0.0369873117 1406.9680 15 -154.3563813606 0.808E-03 1.1160858857 0.0369335137 1428.7640 18 -154.3563034515 0.681E-03 1.1150544469 0.0369345218 1595.5883 19 -154.3565362621 0.623E-03 1.1164855322 0.0369776935 1719.5860 20 -154.3564397332 0.598E-03 1.1155352308 0.0369720569 1950.3800 28 -154.3560203058 0.458E-03 1.1133954683 0.0368734446 2204.5640 30 -154.3560604813 0.427E-03 1.1140944622 0.0368774523 2248.1855 31 -154.3559260629 0.435E-03 1.1132823251 0.0368536726 2253.8220 32 -154.3558580110 0.427E-03 1.1128141772 0.0368438748 2601.1660 35 -154.3556754456 0.406E-03 1.1118512549 0.0368047777 2662.8301 41 -154.3559027813 0.354E-03 1.1131677723 0.0368504868 2697.9240 42 -154.3558636664 0.347E-03 1.1127677608 0.0368471520 2781.4459 43 -154.3558881487 0.340E-03 1.1131380245 0.0368470669 3017.8241 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 29.090969 GB ] [ VIRT MEM : 34.093945 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14177.739948 s ] [ CPU TIME: 1006371.384805 s ] <<<<< .. * Number of generators 803757 .. >>>>> [ RES MEM : 29.090969 GB ] [ VIRT MEM : 34.093945 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14177.742019 s ] [ CPU TIME: 1006371.531990 s ] <<<<< .. * Number of selectors 803757 * Number of comb teeth 100 * pt2_n_tasks_max 81 * Number of tasks 1457661 * Number of fragmented tasks 66213 * Number of threads for PT2 72 * Memory (Gb) 25.12049802165479 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2303042674 0.245E-02 1.0569518778 0.0354914862 2256.8193 8 -154.2299550196 0.652E-03 1.0517057107 0.0355262029 2546.7883 10 -154.2297883902 0.523E-03 1.0488406978 0.0355492894 2686.6884 11 -154.2299290883 0.538E-03 1.0499920970 0.0355665611 2837.2668 12 -154.2297300788 0.531E-03 1.0484796956 0.0355410879 3168.5615 14 -154.2298469828 0.487E-03 1.0492689741 0.0355647437 3586.6758 19 -154.2299371526 0.525E-03 1.0500192383 0.0355882282 4079.8623 20 -154.2300024499 0.502E-03 1.0508542782 0.0355863627 4090.5023 23 -154.2297163230 0.542E-03 1.0490426182 0.0355332660 4302.4733 27 -154.2297430972 0.521E-03 1.0503429450 0.0355137441 4318.8344 28 -154.2298874863 0.522E-03 1.0514770321 0.0355326581 4467.9874 29 -154.2298861769 0.504E-03 1.0519089781 0.0355209442 4939.4156 34 -154.2298915156 0.453E-03 1.0517173797 0.0355110084 5280.7543 35 -154.2299678740 0.446E-03 1.0522578162 0.0355230772 5545.5124 37 -154.2300236277 0.424E-03 1.0525841621 0.0355366453 5700.6494 41 -154.2300795458 0.402E-03 1.0533497626 0.0355392654 5773.1098 42 -154.2301018379 0.393E-03 1.0537389418 0.0355392037 6089.5002 43 -154.2300930067 0.384E-03 1.0538102841 0.0355317828 6331.7524 47 -154.2300033136 0.340E-03 1.0535079061 0.0355134269 6641.0643 48 -154.2300425394 0.335E-03 1.0537617301 0.0355193716 6647.3609 49 -154.2300946172 0.332E-03 1.0541425137 0.0355266082 6800.2404 50 -154.2300701616 0.326E-03 1.0538625735 0.0355254564 6846.7835 54 -154.2300184022 0.304E-03 1.0535668424 0.0355110651 6919.5910 55 -154.2300112387 0.299E-03 1.0535130285 0.0355112127 7033.8070 ========== ================= =========== =============== =============== ================= n_d = 1468795 Using pt2-matching weight in selection # PT2 weight 0.7569977 1.321008 # Total weight 0.7569977 2.690449 .. >>>>> [ RES MEM : 30.197571 GB ] [ VIRT MEM : 34.561798 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21219.278560 s ] [ CPU TIME: 1511166.464293 s ] <<<<< .. * Number of generators 1019237 .. >>>>> [ RES MEM : 30.197571 GB ] [ VIRT MEM : 34.561798 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21219.281118 s ] [ CPU TIME: 1511166.646061 s ] <<<<< .. * Number of selectors 1019237 * Number of comb teeth 100 * pt2_n_tasks_max 102 Using pt2-matching weight in selection # PT2 weight 0.9030666 1.107338 # Total weight 0.9030666 2.255275 * Correlation ratio 0.7252972458238017 Summary at N_det = 1038595 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.17009523 -154.05295231 # Excit. (au) 0.00000000 0.11714292 # Excit. (eV) 0.00000000 3.18762246 # PT2 -0.18581813 0.00034482 -0.17699137 0.00029969 # rPT2 -0.17921392 0.00033257 -0.17092362 0.00028941 # # E+PT2 -154.35591336 0.00034482 -154.22994368 0.00029969 # E+rPT2 -154.34930915 0.00033257 -154.22387593 0.00028941 # Excit. (au) 0.00000000 0.00048765 0.12596968 0.00045685 # Excit. (eV) 0.00000000 0.01326965 3.42781096 0.01243161 # ============ ============================= ============================= N_det = 1038595 N_states = 2 N_sop = 109223 * State 1 < S^2 > = 8.197125879504767E-012 E = -154.170095229182 Variance = 1.11314005070102 PT norm = 0.191966090454809 PT2 = -0.185818133261529 rPT2 = -0.179213924533521 E+PT2 = -154.355913362443 +/- 3.448209758380270E-004 E+rPT2 = -154.349309153715 +/- 3.325656073319592E-004 * State 2 < S^2 > = 4.869640190772453E-011 E = -154.052952309205 Variance = 1.05313817688990 PT norm = 0.188413925530238 PT2 = -0.176991372134007 rPT2 = -0.170923616673322 E+PT2 = -154.229943681339 +/- 2.996888126332681E-004 E+rPT2 = -154.223875925878 +/- 2.894146483763530E-004 ----- Variational Energy difference (au | eV) Delta E = 0.117142919977255 3.18762245922208 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.125969681104776 3.42781095732115 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.125433227837448 3.41321331468435 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.704359764868 Vee = 148.789246639843 Vecp = 0.000000000000000E+000 T = 153.906446259227 State 2 --------- Vnn = 98.8385716366158 Ven = -553.986909288025 Vee = 147.422950525792 Vecp = 0.000000000000000E+000 T = 153.672434816413 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2334 -154.38435307 -0.2939 -154.38168448 -0.3585 -154.38406001 -0.4213 -154.38621438 -0.4771 -154.38812428 -0.5565 -154.39730147 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.2414 -154.25648289 0.12787018 3.47952609 -0.3136 -154.25625745 0.12542703 3.41304466 -0.3734 -154.25588530 0.12817471 3.48781292 -0.4209 -154.25742069 0.12879369 3.50465619 -0.4663 -154.25910663 0.12901765 3.51075051 -0.5426 -154.26363238 0.13366909 3.63732265 =========== =================== =================== =================== * Number of unique beta determinants 338038 * Number of unique alpha determinants 338038 .. >>>>> [ RES MEM : 31.300411 GB ] [ VIRT MEM : 36.353607 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22109.893288 s ] [ CPU TIME: 1572023.701226 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 2507399 * Number of threads for diagonalization 72 * Memory(Gb) 4.868076991289854 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1700952355 0.000000 0.137E-01 -154.0529523268 0.000000 0.134E-01 2 -154.2320971066 0.000001 0.684E-03 -154.1119450674 0.000002 0.675E-03 3 -154.2326345440 0.000000 0.454E-04 -154.1125448342 0.000000 0.853E-04 4 -154.2327052847 0.000000 0.145E-05 -154.1126466875 0.000000 0.958E-05 5 -154.2327087194 0.000000 0.115E-06 -154.1126716587 0.000000 0.872E-06 6 -154.2327089909 0.000000 0.726E-08 -154.1126735288 0.000000 0.411E-07 7 -154.2327090070 0.000000 0.321E-09 -154.1126736213 0.000000 0.271E-08 8 -154.2327090077 0.000000 0.165E-10 -154.1126736262 0.000000 0.114E-09 9 -154.2327090077 0.000000 0.959E-12 -154.1126736265 0.000000 0.640E-11 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 33.767349 GB ] [ VIRT MEM : 39.371239 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30119.148268 s ] [ CPU TIME: 2119825.828179 s ] <<<<< .. .. >>>>> [ RES MEM : 31.525742 GB ] [ VIRT MEM : 36.568493 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30119.421483 s ] [ CPU TIME: 2119832.808590 s ] <<<<< .. * Energy of state 1 -154.2327090077088 * S^2 of state 1 0.8328130345418270E-12 * Energy of state 2 -154.1126736264796 * S^2 of state 2 0.1025094217620296E-09 * Saved determinants 2507399 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.9030666 1.107338 # Total weight 0.9030666 2.273521 .. >>>>> [ RES MEM : 31.089401 GB ] [ VIRT MEM : 36.127068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30181.926794 s ] [ CPU TIME: 2120636.129127 s ] <<<<< .. * Number of generators 2465000 .. >>>>> [ RES MEM : 31.089401 GB ] [ VIRT MEM : 36.127068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30181.932497 s ] [ CPU TIME: 2120636.539238 s ] <<<<< .. * Number of selectors 2465000 * Number of comb teeth 100 * pt2_n_tasks_max 247 * PT2 Energy denominator -154.2327090077088 * PT2 Energy denominator -154.1126736264796 .. >>>>> [ RES MEM : 32.942696 GB ] [ VIRT MEM : 37.986008 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30185.044614 s ] [ CPU TIME: 2120758.052108 s ] <<<<< .. * Number of generators 527095 .. >>>>> [ RES MEM : 32.942696 GB ] [ VIRT MEM : 37.986008 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30185.046089 s ] [ CPU TIME: 2120758.158571 s ] <<<<< .. * Number of selectors 527095 * Number of comb teeth 100 * pt2_n_tasks_max 53 * Number of tasks 958687 * Number of fragmented tasks 55441 * Number of threads for PT2 72 * Memory (Gb) 60.45553191248327 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3636731818 0.168E-02 0.8408986408 0.0238193964 1299.0906 4 -154.3625067242 0.170E-02 0.8350000768 0.0235794139 1359.8725 5 -154.3624057181 0.129E-02 0.8359248650 0.0235134563 1709.7025 6 -154.3617193760 0.127E-02 0.8298708218 0.0234301093 1792.2344 7 -154.3615195778 0.105E-02 0.8303512374 0.0233601393 2527.6339 9 -154.3608612609 0.102E-02 0.8247872816 0.0232450613 2577.4585 14 -154.3605337846 0.668E-03 0.8248256901 0.0231536013 3211.9193 21 -154.3605748159 0.603E-03 0.8232058928 0.0231999087 3369.7129 22 -154.3607290948 0.596E-03 0.8244272360 0.0232193283 3402.8794 23 -154.3607924035 0.573E-03 0.8251177617 0.0232246738 3742.8597 24 -154.3606987797 0.556E-03 0.8242169361 0.0232149294 3791.0385 27 -154.3608715479 0.503E-03 0.8249647425 0.0232577314 3892.4854 28 -154.3606236888 0.437E-03 0.8237356339 0.0232029399 3955.8994 29 -154.3606477700 0.423E-03 0.8237663367 0.0232109033 4022.9494 30 -154.3607561880 0.422E-03 0.8244154084 0.0232299833 4073.2685 31 -154.3608249572 0.414E-03 0.8245434604 0.0232495261 4621.0015 33 -154.3609248259 0.399E-03 0.8254719181 0.0232577516 4718.8405 35 -154.3610172284 0.398E-03 0.8261687708 0.0232693494 5733.7244 38 -154.3611669166 0.396E-03 0.8275786488 0.0232863147 5807.7803 46 -154.3613703328 0.344E-03 0.8291801075 0.0233187297 5972.8015 49 -154.3614147935 0.325E-03 0.8297378959 0.0233256468 6143.7185 51 -154.3613326493 0.317E-03 0.8289364022 0.0233182132 6175.1905 52 -154.3614062679 0.320E-03 0.8295735989 0.0233262817 6502.4168 54 -154.3613123330 0.315E-03 0.8290535715 0.0233081295 6555.2004 55 -154.3613236610 0.309E-03 0.8292149442 0.0233080011 6560.4804 56 -154.3612637018 0.310E-03 0.8286670709 0.0233019033 6609.6158 58 -154.3613336673 0.295E-03 0.8286235878 0.0233250466 6756.6335 60 -154.3613782038 0.288E-03 0.8291787164 0.0233246552 6808.9524 61 -154.3613463096 0.285E-03 0.8290141219 0.0233193342 7120.5936 63 -154.3614066453 0.286E-03 0.8292035077 0.0233336720 7727.5024 68 -154.3614227905 0.283E-03 0.8289377354 0.0233447358 8130.8405 78 -154.3613463442 0.262E-03 0.8287335380 0.0233261974 8284.5155 84 -154.3611926086 0.253E-03 0.8275028331 0.0233075618 8500.5236 85 -154.3611946130 0.250E-03 0.8273898716 0.0233093355 8962.6623 86 -154.3611983400 0.248E-03 0.8274731276 0.0233093231 9306.8375 89 -154.3612117230 0.243E-03 0.8277130442 0.0233085377 9626.1411 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 30.668987 GB ] [ VIRT MEM : 35.808418 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39821.179606 s ] [ CPU TIME: 2811782.134059 s ] <<<<< .. * Number of generators 1944925 .. >>>>> [ RES MEM : 30.668987 GB ] [ VIRT MEM : 35.808418 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39821.184138 s ] [ CPU TIME: 2811782.460058 s ] <<<<< .. * Number of selectors 1944925 * Number of comb teeth 100 * pt2_n_tasks_max 195 * Number of tasks 3613853 * Number of fragmented tasks 103830 * Number of threads for PT2 72 * Memory (Gb) 60.53107567410916 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2366978165 0.213E-02 0.8008812173 0.0226264604 3400.2721 4 -154.2368511248 0.144E-02 0.8001439570 0.0226860580 3537.7674 5 -154.2378190631 0.142E-02 0.8037947800 0.0229129715 5564.1821 9 -154.2379508039 0.876E-03 0.8037941376 0.0229539352 6656.0718 16 -154.2370605565 0.709E-03 0.7966104678 0.0228187282 7691.7970 17 -154.2368474353 0.699E-03 0.7949250863 0.0227817886 8130.5092 18 -154.2369697402 0.670E-03 0.7952600948 0.0228100111 8555.9542 25 -154.2369288777 0.497E-03 0.7939063861 0.0228235702 10317.9906 29 -154.2370188632 0.448E-03 0.7949862848 0.0228274325 10536.4042 33 -154.2370220870 0.388E-03 0.7948081001 0.0228241875 10650.1031 34 -154.2369446040 0.385E-03 0.7941456329 0.0228144938 11078.1762 36 -154.2367913588 0.389E-03 0.7926775666 0.0227946268 11291.0032 37 -154.2368473535 0.383E-03 0.7931583493 0.0227997176 11579.2573 38 -154.2368427176 0.372E-03 0.7929804831 0.0228026444 12485.2228 40 -154.2369155435 0.393E-03 0.7945100230 0.0227898001 13283.1602 44 -154.2367260460 0.384E-03 0.7929712362 0.0227591704 15594.3981 56 -154.2369925661 0.307E-03 0.7951129672 0.0227976791 15744.3063 61 -154.2370057840 0.293E-03 0.7950305067 0.0228029720 16061.7860 62 -154.2369834298 0.289E-03 0.7949026618 0.0228006769 16511.2555 63 -154.2369697885 0.285E-03 0.7949071757 0.0227969198 16609.3013 67 -154.2368617879 0.290E-03 0.7944965214 0.0227738666 16995.0912 69 -154.2368248791 0.283E-03 0.7942986629 0.0227697966 17726.3733 73 -154.2370370367 0.303E-03 0.7965616286 0.0227846435 17917.2243 74 -154.2370116289 0.300E-03 0.7963612062 0.0227813543 18178.4469 80 -154.2369625998 0.290E-03 0.7960337867 0.0227735188 18249.6082 81 -154.2369533025 0.286E-03 0.7960351518 0.0227709055 19614.8671 84 -154.2369830346 0.277E-03 0.7962431283 0.0227751766 19968.5864 86 -154.2369205435 0.277E-03 0.7955434392 0.0227705574 20435.4043 89 -154.2369180950 0.272E-03 0.7955479898 0.0227719166 20626.9992 91 -154.2368962207 0.269E-03 0.7954033008 0.0227680560 21474.7882 98 -154.2368933988 0.249E-03 0.7951036059 0.0227757917 21981.7905 100 -154.2368944392 0.244E-03 0.7952821600 0.0227729099 22186.1465 101 -154.2368687374 0.243E-03 0.7950774363 0.0227689952 22198.9755 103 -154.2368507277 0.240E-03 0.7950133754 0.0227649791 23229.0752 113 -154.2367505999 0.234E-03 0.7939532434 0.0227531824 23652.6386 ========== ================= =========== =============== =============== ================= n_d = 3545997 Using pt2-matching weight in selection # PT2 weight 0.9030666 1.107338 # Total weight 0.9030666 2.273521 .. >>>>> [ RES MEM : 31.145645 GB ] [ VIRT MEM : 35.449333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63493.445113 s ] [ CPU TIME: 4509555.612597 s ] <<<<< .. * Number of generators 2465000 .. >>>>> [ RES MEM : 31.145645 GB ] [ VIRT MEM : 35.449333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63493.450738 s ] [ CPU TIME: 4509556.017179 s ] <<<<< .. * Number of selectors 2465000 * Number of comb teeth 100 * pt2_n_tasks_max 247 Using pt2-matching weight in selection # PT2 weight 1.100789 0.9084391 # Total weight 1.100789 1.865153 * Correlation ratio 0.8101665767638748 Summary at N_det = 2507399 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.23270901 -154.11267363 # Excit. (au) 0.00000000 0.12003538 # Excit. (eV) 0.00000000 3.26633037 # PT2 -0.12846919 0.00024242 -0.12407697 0.00023413 # rPT2 -0.12554361 0.00023690 -0.12131663 0.00022892 # # E+PT2 -154.36117819 0.00024242 -154.23675060 0.00023413 # E+rPT2 -154.35825261 0.00023690 -154.23399026 0.00022892 # Excit. (au) 0.00000000 0.00034283 0.12442760 0.00033702 # Excit. (eV) 0.00000000 0.00932887 3.38584864 0.00917072 # ============ ============================= ============================= N_det = 2507399 N_states = 2 N_sop = 254343 * State 1 < S^2 > = 8.328130345418270E-013 E = -154.232709007709 Variance = 0.827498674587769 PT norm = 0.152654219952310 PT2 = -0.128469187178078 rPT2 = -0.125543605511204 E+PT2 = -154.361178194887 +/- 2.424170009125802E-004 E+rPT2 = -154.358252613220 +/- 2.368965274886664E-004 * State 2 < S^2 > = 1.025094217620296E-010 E = -154.112673626480 Variance = 0.793953243362093 PT norm = 0.150841580383983 PT2 = -0.124076973374829 rPT2 = -0.121316633879326 E+PT2 = -154.236750599854 +/- 2.341258975306409E-004 E+rPT2 = -154.233990260359 +/- 2.289173004453335E-004 ----- Variational Energy difference (au | eV) Delta E = 0.120035381229229 3.26633036961917 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.124427595032479 3.38584864155282 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.124262352861109 3.38135217128581 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.820322361275 Vee = 148.765737881154 Vecp = 0.000000000000000E+000 T = 153.983303835796 State 2 --------- Vnn = 98.8385716366158 Ven = -554.186532857186 Vee = 147.475922209974 Vecp = 0.000000000000000E+000 T = 153.759365384117 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1792 -154.37917282 -0.2334 -154.38125999 -0.2939 -154.38090990 -0.3585 -154.38248889 -0.4213 -154.38416524 -0.4771 -154.38575415 -0.5565 -154.39249398 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1709 -154.25872543 0.12044739 3.27754176 -0.2414 -154.25759924 0.12366076 3.36498185 -0.3136 -154.25710994 0.12379996 3.36876995 -0.3734 -154.25670702 0.12578187 3.42270047 -0.4209 -154.25754182 0.12662342 3.44560020 -0.4663 -154.25860884 0.12714531 3.45980151 -0.5426 -154.26169480 0.13079919 3.55922861 =========== =================== =================== =================== * Number of unique beta determinants 677486 * Number of unique alpha determinants 677486 .. >>>>> [ RES MEM : 33.671593 GB ] [ VIRT MEM : 39.192127 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67367.304443 s ] [ CPU TIME: 4772009.210225 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 6053405 * Number of threads for diagonalization 72 * Memory(Gb) 11.11986638233066 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.2327090202 0.000000 0.651E-02 -154.1126736482 0.000000 0.563E-02 2 -154.2636031459 0.000000 0.133E-03 -154.1386341212 0.000001 0.110E-02 3 -154.2638293576 0.000000 0.258E-04 -154.1394905964 0.000000 0.136E-03 4 -154.2638520139 0.000000 0.183E-05 -154.1403171866 0.000000 0.482E-04 5 -154.2638555767 0.000000 0.176E-06 -154.1404000400 0.000000 0.225E-05 6 -154.2638559299 0.000000 0.105E-07 -154.1404051467 0.000000 0.150E-06 7 -154.2638559542 0.000000 0.680E-09 -154.1404054792 0.000000 0.996E-08 8 -154.2638559557 0.000000 0.442E-10 -154.1404055004 0.000000 0.628E-09 9 -154.2638559558 0.000000 0.250E-11 -154.1404055017 0.000000 0.419E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 39.680180 GB ] [ VIRT MEM : 46.556667 GB ] <<<<< .. .. >>>>> [ WALL TIME: 102095.943043 s ] [ CPU TIME: 7125055.066656 s ] <<<<< .. .. >>>>> [ RES MEM : 34.087708 GB ] [ VIRT MEM : 39.609386 GB ] <<<<< .. .. >>>>> [ WALL TIME: 102096.660395 s ] [ CPU TIME: 7125061.539435 s ] <<<<< .. * Energy of state 1 -154.2638559558007 * S^2 of state 1 0.1377194557953612E-11 * Energy of state 2 -154.1404055016705 * S^2 of state 2 0.4494740463953627E-09 * Saved determinants 6053405 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.100789 0.9084391 # Total weight 1.100789 1.925302 .. >>>>> [ RES MEM : 32.763939 GB ] [ VIRT MEM : 37.395214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 102241.997372 s ] [ CPU TIME: 7126765.403439 s ] <<<<< .. * Number of generators 5954051 .. >>>>> [ RES MEM : 32.763939 GB ] [ VIRT MEM : 37.395214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 102242.010595 s ] [ CPU TIME: 7126766.340426 s ] <<<<< .. * Number of selectors 5954051 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.2638559558007 * PT2 Energy denominator -154.1404055016705 .. >>>>> [ RES MEM : 36.934582 GB ] [ VIRT MEM : 41.571976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 102251.258602 s ] [ CPU TIME: 7127120.809399 s ] <<<<< .. * Number of generators 1283794 .. >>>>> [ RES MEM : 36.934582 GB ] [ VIRT MEM : 41.571976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 102251.261516 s ] [ CPU TIME: 7127120.812253 s ] <<<<< .. * Number of selectors 1283794 * Number of comb teeth 100 * pt2_n_tasks_max 129 * Number of tasks 2246148 * Number of fragmented tasks 68470 * Number of threads for PT2 66 * Memory (Gb) 133.9237905382365 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3649333854 0.207E-02 0.6843614073 0.0171471426 2514.3783 4 -154.3656285871 0.156E-02 0.6912582662 0.0171874558 2620.2925 5 -154.3646437691 0.158E-02 0.6855234791 0.0170029644 2825.6638 6 -154.3646227163 0.127E-02 0.6826265099 0.0170544302 3682.4323 8 -154.3645656325 0.936E-03 0.6820356752 0.0170337415 4653.8530 12 -154.3638350805 0.125E-02 0.6739287248 0.0170000228 4806.5144 13 -154.3640767940 0.117E-02 0.6763252382 0.0170150252 5471.8539 15 -154.3638295112 0.103E-02 0.6755770118 0.0169659989 5533.5257 16 -154.3636558893 0.974E-03 0.6751942043 0.0169310888 5875.9968 17 -154.3636400195 0.914E-03 0.6750010188 0.0169351593 6039.6253 18 -154.3636343180 0.861E-03 0.6750761189 0.0169232324 6735.7558 21 -154.3639126627 0.756E-03 0.6769147098 0.0169611612 6854.8196 22 -154.3639193766 0.721E-03 0.6763726623 0.0169741497 7977.4826 29 -154.3642993458 0.596E-03 0.6779773373 0.0170614763 9258.2656 31 -154.3643775205 0.560E-03 0.6792081866 0.0170560134 9391.1658 34 -154.3645281438 0.544E-03 0.6808423607 0.0170687499 10814.7579 40 -154.3650715219 0.556E-03 0.6842380533 0.0171727887 10891.6169 43 -154.3649438517 0.535E-03 0.6834530503 0.0171494448 11096.6698 44 -154.3651290630 0.555E-03 0.6842956106 0.0171899801 11131.8040 45 -154.3651242170 0.543E-03 0.6843109687 0.0171852712 11692.9268 46 -154.3651452811 0.531E-03 0.6849496699 0.0171784737 13220.7305 57 -154.3648776362 0.468E-03 0.6820439032 0.0171603681 13390.7522 58 -154.3648456347 0.461E-03 0.6817394422 0.0171546865 15341.7267 74 -154.3647968254 0.373E-03 0.6813909140 0.0171468036 15397.4368 75 -154.3647908993 0.368E-03 0.6812272801 0.0171471533 15671.6588 76 -154.3647593553 0.364E-03 0.6808923947 0.0171454206 16793.6598 80 -154.3646656900 0.350E-03 0.6803132817 0.0171296459 17564.1586 84 -154.3647285838 0.337E-03 0.6808572813 0.0171364328 18108.8236 91 -154.3648802030 0.308E-03 0.6821911089 0.0171555638 18307.1895 93 -154.3648592574 0.302E-03 0.6820544817 0.0171509725 18439.4485 95 -154.3648628795 0.297E-03 0.6821440118 0.0171510342 18671.4693 96 -154.3648354455 0.295E-03 0.6819765185 0.0171460357 18941.9067 100 -154.3648103392 0.287E-03 0.6816198946 0.0171453762 19123.7698 103 -154.3649002917 0.287E-03 0.6825577909 0.0171527424 20395.3797 105 -154.3648814066 0.286E-03 0.6823787105 0.0171511344 20484.9345 111 -154.3647810841 0.235E-03 0.6820902592 0.0171244903 22730.9198 128 -154.3647816527 0.209E-03 0.6823123186 0.0171216032 22858.2275 131 -154.3647545760 0.205E-03 0.6821960976 0.0171157927 22977.4330 133 -154.3647970345 0.204E-03 0.6826252228 0.0171209275 23013.4837 134 -154.3648194695 0.204E-03 0.6827729817 0.0171245301 25267.9867 143 -154.3648331411 0.195E-03 0.6829837371 0.0171230485 25429.9602 144 -154.3648166377 0.195E-03 0.6828447319 0.0171204807 25437.5901 152 -154.3648120394 0.181E-03 0.6826758092 0.0171224631 25542.2578 153 -154.3648162048 0.179E-03 0.6827559772 0.0171218824 25723.0524 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 38.078182 GB ] [ VIRT MEM : 43.898731 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127995.107573 s ] [ CPU TIME: 8820840.458278 s ] <<<<< .. * Number of generators 4680650 .. >>>>> [ RES MEM : 38.078182 GB ] [ VIRT MEM : 43.898731 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127995.117510 s ] [ CPU TIME: 8820840.468136 s ] <<<<< .. * Number of selectors 4680650 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 7925524 * Number of fragmented tasks 130793 * Number of threads for PT2 64 * Memory (Gb) 130.1290907319635 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2426557161 0.224E-02 0.6702621884 0.0179472521 9091.1921 8 -154.2432067071 0.101E-02 0.6786948720 0.0180006914 9962.7380 10 -154.2445072387 0.117E-02 0.6891932727 0.0181720301 12100.5128 12 -154.2449980713 0.117E-02 0.6930022317 0.0182521936 12227.8804 13 -154.2456690884 0.128E-02 0.6998503644 0.0183331096 12909.4711 17 -154.2458820641 0.985E-03 0.6997726932 0.0183933970 15658.7488 20 -154.2460823218 0.898E-03 0.7029058704 0.0183918685 16481.3601 23 -154.2462669528 0.778E-03 0.7051324997 0.0183955193 17697.8003 25 -154.2463821630 0.754E-03 0.7063560986 0.0184043944 18040.5122 28 -154.2463468914 0.759E-03 0.7059178576 0.0184093471 19159.5715 29 -154.2464387666 0.756E-03 0.7063907115 0.0184284110 20383.9483 30 -154.2464630454 0.730E-03 0.7068002793 0.0184241350 21108.4432 32 -154.2464081849 0.696E-03 0.7060323661 0.0184216865 22681.0101 33 -154.2463412014 0.678E-03 0.7056068711 0.0184115371 23060.6751 35 -154.2462651775 0.641E-03 0.7054589710 0.0183915888 23641.1436 37 -154.2462628244 0.616E-03 0.7048919727 0.0184050307 23968.4021 40 -154.2461009057 0.594E-03 0.7037811528 0.0183815595 25812.9982 43 -154.2460460452 0.560E-03 0.7041164208 0.0183632546 27486.3314 48 -154.2458798796 0.537E-03 0.7027641664 0.0183326596 28949.5993 52 -154.2458417779 0.498E-03 0.7021152824 0.0183320625 31336.4436 61 -154.2455388986 0.449E-03 0.6998617362 0.0182825914 32475.1223 63 -154.2455216659 0.436E-03 0.6997326869 0.0182795314 32650.9155 65 -154.2454707554 0.427E-03 0.6993636841 0.0182715053 32866.4545 67 -154.2455314121 0.403E-03 0.6996449292 0.0182831166 33136.9482 68 -154.2455574419 0.398E-03 0.7000446764 0.0182822932 33367.6881 69 -154.2455323240 0.393E-03 0.6998064077 0.0182786396 35492.2321 71 -154.2454962173 0.383E-03 0.6992591343 0.0182771716 36939.4879 77 -154.2455708869 0.356E-03 0.7000276477 0.0182839949 37682.7308 80 -154.2456126733 0.351E-03 0.7004493268 0.0182885273 38957.1645 82 -154.2456048440 0.342E-03 0.7005220271 0.0182823933 38962.1940 84 -154.2456293623 0.335E-03 0.7009951760 0.0182811015 39952.4016 89 -154.2457379339 0.337E-03 0.7017153572 0.0183006124 41190.0125 91 -154.2457702043 0.335E-03 0.7018474691 0.0183066889 42216.0895 93 -154.2457356848 0.329E-03 0.7015687863 0.0183004791 43106.1195 100 -154.2457834959 0.311E-03 0.7020330702 0.0183054994 43273.4464 101 -154.2457734165 0.308E-03 0.7018631363 0.0183060051 44243.5436 104 -154.2457730957 0.300E-03 0.7021445653 0.0183012886 44393.9200 106 -154.2457719318 0.295E-03 0.7022899645 0.0182973237 44513.0492 108 -154.2458090334 0.278E-03 0.7024022803 0.0183116713 44554.3862 109 -154.2458245707 0.275E-03 0.7026549812 0.0183114591 45955.1211 110 -154.2458084772 0.273E-03 0.7025124169 0.0183090506 46162.9716 113 -154.2458103777 0.267E-03 0.7025244913 0.0183096872 47848.8473 120 -154.2458141179 0.255E-03 0.7026738539 0.0183073872 49536.0487 122 -154.2458266750 0.255E-03 0.7029018131 0.0183058604 50073.6583 125 -154.2458697637 0.250E-03 0.7032327667 0.0183128477 50880.2745 127 -154.2458345665 0.247E-03 0.7029749766 0.0183059602 51297.9898 129 -154.2458382551 0.246E-03 0.7029711696 0.0183072942 51668.9746 131 -154.2458460878 0.244E-03 0.7030872854 0.0183071072 52138.3503 134 -154.2458283328 0.242E-03 0.7028740365 0.0183060172 52731.5892 136 -154.2458075030 0.240E-03 0.7028302998 0.0183008645 53716.6487 138 -154.2457632046 0.238E-03 0.7024378473 0.0182963355 54982.3246 144 -154.2457711938 0.231E-03 0.7025204397 0.0182958149 56570.7533 147 -154.2457687125 0.228E-03 0.7025194299 0.0182958720 57813.8051 154 -154.2457340372 0.223E-03 0.7022388543 0.0182894520 58022.7145 155 -154.2456780401 0.216E-03 0.7019320742 0.0182794103 58567.1765 158 -154.2456818942 0.212E-03 0.7017653174 0.0182838152 59559.5303 160 -154.2456840446 0.210E-03 0.7018219099 0.0182830500 60152.3444 161 -154.2457146838 0.211E-03 0.7020751720 0.0182873830 60181.1631 165 -154.2457137174 0.208E-03 0.7019631526 0.0182881987 61144.7562 168 -154.2456669568 0.207E-03 0.7015825088 0.0182803271 61758.0155 ========== ================= =========== =============== =============== ================= n_d = 8560807 Using pt2-matching weight in selection # PT2 weight 1.100789 0.9084391 # Total weight 1.100789 1.925302 .. >>>>> [ RES MEM : 49.638424 GB ] [ VIRT MEM : 54.150280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 190342.704788 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 5954051 .. >>>>> [ RES MEM : 49.638424 GB ] [ VIRT MEM : 54.150280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 190342.717342 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 5954051 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 1.085772 0.9210037 # Total weight 1.085772 1.951931 * Correlation ratio 0.8509891137951274 Summary at N_det = 6053405 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.26385596 -154.14040550 # Excit. (au) 0.00000000 0.12345045 # Excit. (eV) 0.00000000 3.35925927 # PT2 -0.10097253 0.00017862 -0.10526146 0.00020670 # rPT2 -0.09927281 0.00017561 -0.10337179 0.00020299 # # E+PT2 -154.36482849 0.00017862 -154.24566696 0.00020670 # E+rPT2 -154.36312876 0.00017561 -154.24377729 0.00020299 # Excit. (au) 0.00000000 0.00025261 0.11916153 0.00027318 # Excit. (eV) 0.00000000 0.00687375 3.24255172 0.00743367 # ============ ============================= ============================= N_det = 6053405 N_states = 2 N_sop = 545435 * State 1 < S^2 > = 1.377194557953612E-012 E = -154.263855955801 Variance = 0.682927752424137 PT norm = 0.130850197174958 PT2 = -0.100972533407643 rPT2 = -9.927280683467467E-002 E+PT2 = -154.364828489208 +/- 1.786190148514069E-004 E+rPT2 = -154.363128762635 +/- 1.756122220560370E-004 * State 2 < S^2 > = 4.494740463953627E-010 E = -154.140405501671 Variance = 0.701582508787078 PT norm = 0.135204760003447 PT2 = -0.105261455124463 rPT2 = -0.103371785077483 E+PT2 = -154.245666956795 +/- 2.066970883797573E-004 E+rPT2 = -154.243777286748 +/- 2.029864300362334E-004 ----- Variational Energy difference (au | eV) Delta E = 0.123450454130193 3.35925927288628 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.119161532413373 3.24255172288638 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.119351475887385 3.24772035009713 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.889740162116 Vee = 148.759246403756 Vecp = 0.000000000000000E+000 T = 154.028066165944 State 2 --------- Vnn = 98.8385716366158 Ven = -554.564460292264 Vee = 147.752563698650 Vecp = 0.000000000000000E+000 T = 153.832919455328 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1255 -154.38155489 -0.1792 -154.38005476 -0.2334 -154.38109346 -0.2939 -154.38090266 -0.3585 -154.38200527 -0.4213 -154.38329227 -0.4771 -154.38457652 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1213 -154.30015572 0.08139917 2.21498517 -0.1709 -154.27017357 0.10988119 2.99002066 -0.2414 -154.26419753 0.11689593 3.18090149 -0.3136 -154.26199462 0.11890805 3.23565400 -0.3734 -154.26082743 0.12117784 3.29741839 -0.4209 -154.26094561 0.12234667 3.32922364 -0.4663 -154.26140994 0.12316658 3.35153464 =========== =================== =================== =================== * Number of unique beta determinants 1342550 * Number of unique alpha determinants 1342550 .. >>>>> [ RES MEM : 55.909760 GB ] [ VIRT MEM : 63.307125 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205118.948323 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 14614218 * Number of threads for diagonalization 72 * Memory(Gb) 25.50825190171599 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.2638559565 0.000000 0.183E-02 -154.1404055023 0.000000 0.241E-02 2 -154.2724030388 0.000000 0.203E-03 -154.1510013586 0.000000 0.808E-03 3 -154.2726373371 0.000000 0.413E-04 -154.1515978339 0.000000 0.135E-03 4 -154.2727060916 0.000000 0.105E-04 -154.1522752684 0.000001 0.142E-03 5 -154.2727243345 0.000000 0.407E-06 -154.1525929709 0.000000 0.969E-05 6 -154.2727254197 0.000000 0.570E-07 -154.1526181785 0.000000 0.101E-05 7 -154.2727255606 0.000000 0.526E-08 -154.1526203677 0.000000 0.669E-07 8 -154.2727255735 0.000000 0.685E-09 -154.1526205189 0.000000 0.463E-08 9 -154.2727255750 0.000000 0.607E-10 -154.1526205291 0.000000 0.307E-09 10 -154.2727255752 0.000000 0.517E-11 -154.1526205299 0.000000 0.347E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 71.191978 GB ] [ VIRT MEM : 81.198830 GB ] <<<<< .. .. >>>>> [ WALL TIME: 351437.790950 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 57.037003 GB ] [ VIRT MEM : 64.430260 GB ] <<<<< .. .. >>>>> [ WALL TIME: 351439.380294 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -154.2727255751703 * S^2 of state 1 0.9269209096371341E-11 * Energy of state 2 -154.1526205298517 * S^2 of state 2 0.2309372431117558E-08 * Saved determinants 14614218 Using pt2-matching weight in selection # PT2 weight 1.085772 0.9210037 # Total weight 1.085772 2.049077 .. >>>>> [ RES MEM : 54.471081 GB ] [ VIRT MEM : 59.774677 GB ] <<<<< .. .. >>>>> [ WALL TIME: 351803.883067 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 14324411 .. >>>>> [ RES MEM : 54.471081 GB ] [ VIRT MEM : 59.774677 GB ] <<<<< .. .. >>>>> [ WALL TIME: 351803.914425 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 14324411 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.2727255751703 * PT2 Energy denominator -154.1526205298517 .. >>>>> [ RES MEM : 58.217087 GB ] [ VIRT MEM : 63.544235 GB ] <<<<< .. .. >>>>> [ WALL TIME: 351819.091551 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 3835242 .. >>>>> [ RES MEM : 58.217087 GB ] [ VIRT MEM : 63.544235 GB ] <<<<< .. .. >>>>> [ WALL TIME: 351819.099752 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 3835242 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 6013192 * Number of fragmented tasks 72655 * Number of threads for PT2 25 * Memory (Gb) 110.4890671869367 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3684167685 0.438E-02 0.6605238911 0.0158241572 7853.0532 4 -154.3669887527 0.333E-02 0.6508376090 0.0155741706 8556.5652 5 -154.3662386255 0.263E-02 0.6474385941 0.0154146733 9625.5046 6 -154.3653744521 0.230E-02 0.6397492362 0.0152805018 12446.7091 8 -154.3651890221 0.167E-02 0.6379053689 0.0152853070 12583.9942 9 -154.3653776695 0.146E-02 0.6381689292 0.0153277294 13893.7662 10 -154.3651245492 0.133E-02 0.6358002585 0.0153024035 14269.2398 11 -154.3652801255 0.121E-02 0.6371136311 0.0153178449 14753.9593 12 -154.3655164890 0.113E-02 0.6382334033 0.0153781698 15754.3987 13 -154.3659808131 0.107E-02 0.6425496530 0.0154377599 16504.8245 14 -154.3663904132 0.108E-02 0.6454279850 0.0155077952 17704.0959 15 -154.3666872318 0.105E-02 0.6469234411 0.0155653709 18675.4864 16 -154.3668197519 0.986E-03 0.6478705856 0.0155848667 19054.3559 17 -154.3668583448 0.926E-03 0.6472131137 0.0156061411 19892.6032 18 -154.3670915478 0.904E-03 0.6490858249 0.0156365520 21462.6349 19 -154.3669112079 0.862E-03 0.6473235148 0.0156186535 22874.8813 21 -154.3669811074 0.786E-03 0.6480922679 0.0156204473 23216.9497 22 -154.3670257773 0.751E-03 0.6485834521 0.0156207149 24102.7964 23 -154.3670588248 0.718E-03 0.6490278074 0.0156229305 24267.6558 24 -154.3671037534 0.688E-03 0.6492500905 0.0156321973 26507.9822 27 -154.3677460554 0.710E-03 0.6557328235 0.0156947965 28872.8785 29 -154.3677641768 0.713E-03 0.6559838275 0.0156997491 29217.9441 30 -154.3676487968 0.698E-03 0.6551130904 0.0156825084 29842.9404 31 -154.3677289442 0.680E-03 0.6558770434 0.0156914639 31712.4340 33 -154.3677015017 0.643E-03 0.6554861017 0.0156898000 32090.0367 34 -154.3677735329 0.628E-03 0.6559810409 0.0157011022 33046.9213 35 -154.3678337274 0.613E-03 0.6564964584 0.0157116843 33923.6160 36 -154.3676892718 0.613E-03 0.6551935424 0.0156933317 34150.3060 37 -154.3677257255 0.597E-03 0.6555736223 0.0156980134 34629.5063 38 -154.3676244890 0.590E-03 0.6544507447 0.0156922769 35137.0172 39 -154.3675810253 0.564E-03 0.6538709841 0.0156868318 35754.9954 40 -154.3676238625 0.551E-03 0.6543273699 0.0156882934 36420.6477 41 -154.3675633824 0.541E-03 0.6539227364 0.0156769447 37262.0266 42 -154.3675163964 0.530E-03 0.6534285221 0.0156716870 37854.8584 43 -154.3674794515 0.519E-03 0.6528342587 0.0156707615 38584.3467 44 -154.3674913506 0.507E-03 0.6530177299 0.0156698817 39751.9868 47 -154.3674739699 0.491E-03 0.6528204550 0.0156622965 40591.0939 48 -154.3675648123 0.479E-03 0.6539493780 0.0156614919 40912.4320 49 -154.3675979074 0.470E-03 0.6541481182 0.0156683479 41531.0149 50 -154.3676040296 0.461E-03 0.6543832396 0.0156673662 42311.3711 51 -154.3675422835 0.456E-03 0.6540982852 0.0156548153 42940.4184 52 -154.3675198985 0.448E-03 0.6541991581 0.0156472056 43392.3825 53 -154.3675248559 0.439E-03 0.6539543618 0.0156525926 43785.0899 54 -154.3674676751 0.435E-03 0.6535952113 0.0156439619 44973.8775 55 -154.3675544253 0.435E-03 0.6542171502 0.0156570249 45056.1922 56 -154.3675460273 0.428E-03 0.6541059340 0.0156573854 45865.2782 58 -154.3676255888 0.418E-03 0.6546397338 0.0156712848 46398.2078 60 -154.3676557471 0.409E-03 0.6547384962 0.0156774076 46835.5586 61 -154.3676065764 0.406E-03 0.6542353561 0.0156718304 47265.7463 62 -154.3676390993 0.400E-03 0.6542975060 0.0156786417 48981.5550 65 -154.3677811490 0.400E-03 0.6552349588 0.0157025125 49229.1812 67 -154.3677659444 0.390E-03 0.6553132971 0.0156943515 49545.3147 68 -154.3677426204 0.385E-03 0.6551083258 0.0156918533 50075.8694 69 -154.3677692007 0.380E-03 0.6552046337 0.0156968407 50752.0191 70 -154.3677315570 0.377E-03 0.6547410009 0.0156954446 50925.2137 71 -154.3677316889 0.371E-03 0.6547502534 0.0156943879 51756.9919 72 -154.3677316630 0.366E-03 0.6547232816 0.0156936044 51883.3172 73 -154.3676281117 0.353E-03 0.6541519785 0.0156711020 52323.7705 74 -154.3676510171 0.349E-03 0.6543654342 0.0156727787 53014.8048 75 -154.3676300272 0.345E-03 0.6540753321 0.0156724838 53437.6566 76 -154.3676302586 0.340E-03 0.6539950365 0.0156736658 54674.6461 77 -154.3676498131 0.336E-03 0.6541875858 0.0156758782 54781.9701 78 -154.3676435295 0.332E-03 0.6541726618 0.0156743069 56544.3137 82 -154.3675548307 0.319E-03 0.6533018347 0.0156648196 56977.2242 83 -154.3675007421 0.320E-03 0.6528761580 0.0156580187 57079.8287 84 -154.3675412910 0.318E-03 0.6530186599 0.0156676563 59759.1136 87 -154.3675025922 0.311E-03 0.6526890195 0.0156624854 60183.1458 89 -154.3674704163 0.308E-03 0.6523890402 0.0156596969 61042.9939 91 -154.3674780235 0.301E-03 0.6525140253 0.0156618004 61515.7366 92 -154.3674687008 0.283E-03 0.6524111056 0.0156606432 62029.6230 93 -154.3675032980 0.282E-03 0.6526544655 0.0156656950 62369.5752 94 -154.3674849819 0.280E-03 0.6524047559 0.0156646670 62443.8432 95 -154.3674842135 0.277E-03 0.6524968769 0.0156620749 64398.6294 98 -154.3674809556 0.269E-03 0.6527525150 0.0156579264 64574.1263 100 -154.3674803315 0.264E-03 0.6527654034 0.0156574431 65959.3317 104 -154.3674709502 0.255E-03 0.6526988178 0.0156542878 66486.0957 105 -154.3674639545 0.253E-03 0.6525528379 0.0156536278 67240.3565 107 -154.3674483376 0.248E-03 0.6526472307 0.0156478890 67555.6908 108 -154.3674201999 0.248E-03 0.6524279178 0.0156432019 67651.7265 109 -154.3673962015 0.247E-03 0.6522390131 0.0156398757 67999.2208 110 -154.3673759327 0.234E-03 0.6519318053 0.0156421835 68538.2526 111 -154.3673618194 0.232E-03 0.6520024518 0.0156369491 69081.1546 112 -154.3673869844 0.232E-03 0.6521644626 0.0156403417 69190.5170 113 -154.3673654237 0.230E-03 0.6521070254 0.0156357850 69785.8776 114 -154.3673521608 0.229E-03 0.6520024633 0.0156345994 70317.4597 115 -154.3673790126 0.228E-03 0.6523579460 0.0156357027 70923.0278 117 -154.3673597967 0.226E-03 0.6522106944 0.0156320343 71033.2114 118 -154.3673709461 0.225E-03 0.6523453368 0.0156339932 71629.2144 120 -154.3673397607 0.224E-03 0.6521456663 0.0156279306 73867.3294 124 -154.3673209664 0.219E-03 0.6520221397 0.0156262417 74298.7030 125 -154.3673666435 0.222E-03 0.6524071682 0.0156323053 74934.1895 126 -154.3673502827 0.220E-03 0.6523285873 0.0156299226 75367.3800 127 -154.3673871823 0.222E-03 0.6528545230 0.0156317887 75948.2956 128 -154.3673505244 0.212E-03 0.6525728682 0.0156255870 76335.4297 129 -154.3673410530 0.211E-03 0.6524546872 0.0156249877 76527.4009 130 -154.3673482804 0.210E-03 0.6525865916 0.0156250064 76618.7372 131 -154.3673366069 0.208E-03 0.6524779723 0.0156237303 77161.2884 132 -154.3673579224 0.208E-03 0.6525969754 0.0156273184 77280.3050 133 -154.3673371327 0.207E-03 0.6524191728 0.0156239933 77372.3612 134 -154.3673121959 0.207E-03 0.6521298519 0.0156220946 78006.5475 135 -154.3673146504 0.206E-03 0.6520858003 0.0156236367 78392.0651 136 -154.3673231403 0.204E-03 0.6521642233 0.0156242468 78706.4774 137 -154.3673230996 0.203E-03 0.6520646966 0.0156257866 79878.8952 138 -154.3673187319 0.201E-03 0.6520869465 0.0156245697 79964.3350 139 -154.3673233663 0.200E-03 0.6521603680 0.0156242765 80026.9221 140 -154.3673242894 0.199E-03 0.6520795180 0.0156261788 80143.1092 141 -154.3673453650 0.198E-03 0.6521608484 0.0156311686 80692.7499 142 -154.3673210435 0.198E-03 0.6518901335 0.0156290017 81097.7668 143 -154.3673106929 0.197E-03 0.6517471065 0.0156289799 81711.8413 144 -154.3672862890 0.197E-03 0.6515391551 0.0156256641 81817.8466 145 -154.3672820843 0.196E-03 0.6515960693 0.0156234580 82189.9803 146 -154.3673061891 0.196E-03 0.6517796465 0.0156264635 82587.6040 147 -154.3672894957 0.194E-03 0.6517047396 0.0156229274 84601.5218 148 -154.3673122094 0.194E-03 0.6518339580 0.0156265227 84981.6259 152 -154.3672461424 0.193E-03 0.6512512994 0.0156170108 85385.6849 153 -154.3672532905 0.192E-03 0.6513664339 0.0156170704 85868.1873 154 -154.3672505006 0.191E-03 0.6513459757 0.0156166022 86683.4472 155 -154.3672600919 0.190E-03 0.6513794713 0.0156186409 87079.7042 156 -154.3672626562 0.189E-03 0.6514813940 0.0156172754 87749.5989 157 -154.3672627172 0.187E-03 0.6513997960 0.0156191970 88587.2840 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 63.402298 GB ] [ VIRT MEM : 68.390697 GB ] <<<<< .. .. >>>>> [ WALL TIME: 440427.037792 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 10499280 .. >>>>> [ RES MEM : 63.402298 GB ] [ VIRT MEM : 68.390697 GB ] <<<<< .. .. >>>>> [ WALL TIME: 440427.060325 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 10499280 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 14191707 * Number of fragmented tasks 153244 * Number of threads for PT2 23 * Memory (Gb) 101.9945452421904 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2508515984 0.206E-02 0.6669899577 0.0165809731 14551.6815 4 -154.2509769738 0.141E-02 0.6665039148 0.0165985850 17493.8962 5 -154.2512680254 0.111E-02 0.6704635434 0.0165818562 20671.1539 6 -154.2517392208 0.967E-03 0.6743189166 0.0166632759 21112.0083 7 -154.2514235900 0.874E-03 0.6698084945 0.0166818959 22940.1287 8 -154.2513197649 0.776E-03 0.6697236037 0.0166659431 24966.7599 9 -154.2512792005 0.682E-03 0.6691413227 0.0166627333 27560.1183 10 -154.2512148412 0.594E-03 0.6717965327 0.0165932459 27898.7936 11 -154.2511073562 0.547E-03 0.6693814513 0.0166171257 29244.1090 12 -154.2513522708 0.557E-03 0.6719115481 0.0166365131 31099.0091 13 -154.2511949119 0.536E-03 0.6708912741 0.0166094956 32334.9696 14 -154.2511325656 0.500E-03 0.6705228129 0.0165968744 35129.6408 15 -154.2509354578 0.506E-03 0.6689065134 0.0165711330 35865.3182 16 -154.2507845447 0.494E-03 0.6676091737 0.0165449138 36278.7565 17 -154.2510683953 0.546E-03 0.6699251641 0.0165819954 38580.4955 18 -154.2509206104 0.536E-03 0.6688809006 0.0165592915 38789.0402 19 -154.2509262148 0.507E-03 0.6692380685 0.0165537566 40476.0398 20 -154.2508757593 0.483E-03 0.6696703215 0.0165279599 42662.3524 21 -154.2508605047 0.443E-03 0.6688744545 0.0165364700 42699.1013 22 -154.2507604864 0.434E-03 0.6680044987 0.0165232395 43847.3504 23 -154.2507609845 0.414E-03 0.6685452889 0.0165095611 45386.8218 24 -154.2506578871 0.410E-03 0.6678620069 0.0165000750 47951.4040 25 -154.2507759186 0.411E-03 0.6686955600 0.0165152234 49241.1710 26 -154.2508638343 0.404E-03 0.6692791311 0.0165287798 49779.7759 27 -154.2509225524 0.393E-03 0.6698385925 0.0165334728 50259.6736 28 -154.2509975725 0.386E-03 0.6708038450 0.0165396826 52585.4855 29 -154.2508505266 0.401E-03 0.6693656111 0.0165253099 53905.7388 30 -154.2508557236 0.387E-03 0.6695341875 0.0165235962 55459.0977 31 -154.2508242220 0.379E-03 0.6691501281 0.0165222127 56054.5771 32 -154.2507965905 0.368E-03 0.6689561227 0.0165147347 57509.2338 33 -154.2507938215 0.357E-03 0.6693973080 0.0165050353 58805.9646 34 -154.2507026892 0.358E-03 0.6690088464 0.0164839396 59931.9684 35 -154.2505548926 0.378E-03 0.6677141822 0.0164692175 61768.3555 36 -154.2506363437 0.377E-03 0.6683782040 0.0164791480 63211.4314 37 -154.2505728446 0.358E-03 0.6683462373 0.0164619723 64311.4637 38 -154.2506514980 0.357E-03 0.6690408144 0.0164698752 65591.7446 40 -154.2507677205 0.349E-03 0.6693772275 0.0164940414 66314.7085 41 -154.2508184950 0.344E-03 0.6698899234 0.0164991969 68071.3333 42 -154.2508454489 0.337E-03 0.6699997316 0.0165067703 69612.7335 43 -154.2508523706 0.329E-03 0.6701014027 0.0165084203 70661.3532 44 -154.2509185732 0.328E-03 0.6703836024 0.0165213142 71235.8805 45 -154.2509263494 0.338E-03 0.6705792971 0.0165175482 73409.3058 47 -154.2510303579 0.336E-03 0.6715569375 0.0165263162 74144.1081 48 -154.2510150159 0.330E-03 0.6714159601 0.0165231748 75158.6487 49 -154.2508901797 0.346E-03 0.6705650677 0.0165037104 77586.1179 50 -154.2509810347 0.351E-03 0.6713688787 0.0165135125 78212.5652 51 -154.2510621593 0.354E-03 0.6719529518 0.0165251101 78672.1932 52 -154.2510574171 0.351E-03 0.6721609255 0.0165193601 80167.8747 53 -154.2511096308 0.348E-03 0.6724501795 0.0165279589 80854.7003 54 -154.2511334512 0.343E-03 0.6724585297 0.0165339850 81263.2456 55 -154.2512068370 0.344E-03 0.6731430893 0.0165417144 82133.4080 56 -154.2511406612 0.345E-03 0.6726829704 0.0165295054 82592.3746 57 -154.2510889434 0.342E-03 0.6722380166 0.0165253842 82679.7994 58 -154.2511702594 0.346E-03 0.6730585978 0.0165340013 84760.2445 60 -154.2511720346 0.338E-03 0.6729888757 0.0165376492 85170.9209 61 -154.2511636690 0.332E-03 0.6730519403 0.0165335313 86214.5603 62 -154.2511208410 0.329E-03 0.6726918893 0.0165275188 86965.4605 63 -154.2511301043 0.324E-03 0.6728815230 0.0165278359 87998.8244 64 -154.2511804893 0.323E-03 0.6732988594 0.0165343042 88602.9416 65 -154.2512015620 0.319E-03 0.6735280646 0.0165358725 90415.0600 68 -154.2512149188 0.309E-03 0.6732291560 0.0165435761 92905.9583 70 -154.2511063961 0.299E-03 0.6722749433 0.0165328172 92959.0754 71 -154.2511014129 0.294E-03 0.6724104815 0.0165268220 93571.7908 72 -154.2511485955 0.294E-03 0.6729373238 0.0165309245 93975.9546 73 -154.2511152456 0.292E-03 0.6725757646 0.0165274962 94499.9286 74 -154.2510911798 0.289E-03 0.6725210130 0.0165203163 96036.2654 75 -154.2511120285 0.286E-03 0.6726523059 0.0165224774 96213.6790 76 -154.2510675032 0.286E-03 0.6723556266 0.0165150596 97070.0645 77 -154.2511280110 0.288E-03 0.6730108749 0.0165223556 99561.2865 79 -154.2510428196 0.287E-03 0.6721885117 0.0165137561 ********** 80 -154.2510535367 0.284E-03 0.6721667601 0.0165165123 ********** 81 -154.2510556731 0.280E-03 0.6723056443 0.0165141014 ********** 82 -154.2510504399 0.277E-03 0.6722475094 0.0165128748 ********** 83 -154.2510666228 0.274E-03 0.6723538568 0.0165142821 ********** 84 -154.2510168452 0.275E-03 0.6720441606 0.0165064882 ********** 85 -154.2510303772 0.273E-03 0.6723149408 0.0165066869 ********** 86 -154.2510387697 0.269E-03 0.6724799362 0.0165054867 ********** 87 -154.2510610925 0.280E-03 0.6726332862 0.0165089453 ********** 89 -154.2510754902 0.274E-03 0.6729735423 0.0165052586 ********** 90 -154.2510862323 0.271E-03 0.6731873301 0.0165047912 ********** 91 -154.2511028261 0.269E-03 0.6732884931 0.0165084383 ********** 92 -154.2511529318 0.271E-03 0.6736003299 0.0165180152 ********** 93 -154.2511417043 0.268E-03 0.6735750524 0.0165147760 ********** 94 -154.2511102449 0.267E-03 0.6733030965 0.0165116623 ********** 95 -154.2511296859 0.265E-03 0.6734612915 0.0165157145 ********** 96 -154.2511673900 0.265E-03 0.6737248207 0.0165224495 ********** 97 -154.2511645145 0.262E-03 0.6736396660 0.0165246668 ********** 100 -154.2511561963 0.258E-03 0.6734446527 0.0165244853 ********** 103 -154.2511194057 0.253E-03 0.6731792491 0.0165176179 ********** 104 -154.2511080373 0.250E-03 0.6729960734 0.0165170023 ********** 105 -154.2511020861 0.248E-03 0.6729589167 0.0165163461 ********** 106 -154.2511161757 0.246E-03 0.6730291748 0.0165183708 ********** 107 -154.2511265245 0.244E-03 0.6730253066 0.0165217010 ********** 108 -154.2511100886 0.242E-03 0.6728343937 0.0165213776 ********** 109 -154.2511066144 0.240E-03 0.6730621119 0.0165179179 ********** 110 -154.2511502129 0.242E-03 0.6735006022 0.0165238060 ********** 111 -154.2511697505 0.241E-03 0.6735701085 0.0165308066 ********** 113 -154.2511999803 0.238E-03 0.6741079747 0.0165310139 ********** 114 -154.2511367565 0.244E-03 0.6735575033 0.0165230418 ********** 115 -154.2511544283 0.242E-03 0.6737306485 0.0165253893 ********** 117 -154.2511870186 0.241E-03 0.6738397015 0.0165321599 ********** 118 -154.2512138185 0.240E-03 0.6741218970 0.0165353134 ********** 119 -154.2512107553 0.238E-03 0.6740795319 0.0165351140 ********** 120 -154.2512219165 0.237E-03 0.6741992179 0.0165362440 ********** 121 -154.2512273198 0.235E-03 0.6743150672 0.0165366866 ********** 122 -154.2512061729 0.234E-03 0.6741463300 0.0165332348 ********** 124 -154.2512323941 0.231E-03 0.6742248369 0.0165389903 ********** 125 -154.2512221313 0.229E-03 0.6741471010 0.0165371215 ********** 126 -154.2511948121 0.229E-03 0.6739824981 0.0165321088 ********** 127 -154.2512061929 0.227E-03 0.6740574474 0.0165342907 ********** 128 -154.2511993673 0.226E-03 0.6740110782 0.0165328177 ********** 129 -154.2511955205 0.224E-03 0.6740653706 0.0165301051 ********** 131 -154.2512109271 0.221E-03 0.6741584617 0.0165332386 ********** 132 -154.2511899095 0.220E-03 0.6740716947 0.0165290806 ********** 134 -154.2511257972 0.224E-03 0.6736475090 0.0165184339 ********** 135 -154.2511467727 0.223E-03 0.6737031220 0.0165238672 ********** 136 -154.2512102851 0.218E-03 0.6741348232 0.0165338524 ********** 137 -154.2511814343 0.219E-03 0.6738773385 0.0165302412 ********** 138 -154.2511997897 0.218E-03 0.6740933298 0.0165319102 ********** 139 -154.2511998893 0.216E-03 0.6739373408 0.0165354260 ********** 141 -154.2512090431 0.214E-03 0.6739765010 0.0165384401 ********** 142 -154.2512322847 0.213E-03 0.6741953000 0.0165416291 ********** 143 -154.2512255710 0.212E-03 0.6742037633 0.0165394281 ********** 145 -154.2512351476 0.210E-03 0.6741906416 0.0165413599 ********** 146 -154.2511995293 0.211E-03 0.6740435441 0.0165339005 ********** 147 -154.2512144615 0.210E-03 0.6742891928 0.0165339750 ********** 149 -154.2512236789 0.208E-03 0.6743143307 0.0165365834 ********** 150 -154.2512069507 0.207E-03 0.6741600963 0.0165345209 ********** 151 -154.2512035712 0.206E-03 0.6741807518 0.0165345258 ********** 153 -154.2511527309 0.207E-03 0.6737968521 0.0165268957 ********** 154 -154.2511379806 0.206E-03 0.6736928074 0.0165235895 ********** 155 -154.2511480633 0.205E-03 0.6738048837 0.0165245990 ********** 156 -154.2511364737 0.204E-03 0.6736229457 0.0165250847 ********** 157 -154.2511287965 0.203E-03 0.6735810694 0.0165237177 ********** 159 -154.2511234134 0.201E-03 0.6734035308 0.0165258691 ********** 160 -154.2511084952 0.200E-03 0.6733155565 0.0165226570 ********** 163 -154.2510978431 0.197E-03 0.6731753499 0.0165223358 ********** 164 -154.2511208759 0.197E-03 0.6733844480 0.0165260391 ********** ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.085772 0.9210037 # Total weight 1.085772 2.049077 .. >>>>> [ RES MEM : 61.798389 GB ] [ VIRT MEM : 66.037449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 603418.096440 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 14324411 .. >>>>> [ RES MEM : 61.798389 GB ] [ VIRT MEM : 66.037449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 603418.126480 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 14324411 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 0.9114152 1.097195 # Total weight 0.9114152 2.441072 Summary at N_det = 14614218 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.27272558 -154.15262053 # Excit. (au) 0.00000000 0.12010505 # Excit. (eV) 0.00000000 3.26822603 # PT2 -0.09453714 0.00018731 -0.09850035 0.00019684 # rPT2 -0.09308326 0.00018443 -0.09689899 0.00019364 # # E+PT2 -154.36726272 0.00018731 -154.25112088 0.00019684 # E+rPT2 -154.36580883 0.00018443 -154.24951952 0.00019364 # Excit. (au) 0.00000000 0.00026490 0.11614184 0.00027172 # Excit. (eV) 0.00000000 0.00720820 3.16038171 0.00739385 # ============ ============================= ============================= N_det = 14614218 N_states = 2 N_sop = 1070329 * State 1 < S^2 > = 9.269209096371341E-012 E = -154.272725575170 Variance = 0.651399796044668 PT norm = 0.124976785925203 PT2 = -9.453714205918735E-002 rPT2 = -9.308325633914503E-002 E+PT2 = -154.367262717229 +/- 1.873101326603510E-004 E+rPT2 = -154.365808831509 +/- 1.844294920871082E-004 * State 2 < S^2 > = 2.309372431117558E-009 E = -154.152620529852 Variance = 0.673384448048934 PT norm = 0.128553642776313 PT2 = -9.850034606994847E-002 rPT2 = -9.689898958216733E-002 E+PT2 = -154.251120875922 +/- 1.968400797068192E-004 E+rPT2 = -154.249519519434 +/- 1.936399778668721E-004 ----- Variational Energy difference (au | eV) Delta E = 0.120105045318553 3.26822602678542 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.116141841307792 3.16038171047818 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.116289312075537 3.16439459603229 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.904221353175 Vee = 148.750258025924 Vecp = 0.000000000000000E+000 T = 154.042666115465 State 2 --------- Vnn = 98.8385716366158 Ven = -554.891791973318 Vee = 148.011364521670 Vecp = 0.000000000000000E+000 T = 153.889235285181 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0993 -154.40611378 -0.1255 -154.38558425 -0.1792 -154.38197223 -0.2334 -154.38221816 -0.2939 -154.38180660 -0.3585 -154.38253412 -0.4213 -154.38350219 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1034 -154.33548184 0.07063194 1.92199374 -0.1213 -154.30852183 0.07706242 2.09697596 -0.1709 -154.27744689 0.10452534 2.84428048 -0.2414 -154.26935499 0.11286317 3.07116444 -0.3136 -154.26621415 0.11559245 3.14543197 -0.3734 -154.26458268 0.11795144 3.20962338 -0.4209 -154.26427990 0.11922228 3.24420482 =========== =================== =================== =================== Wall time: 167:41:21