From a7e7f6fd1ec7fc73297a556f0b142174467a7a3a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 12 Nov 2020 11:07:54 +0100 Subject: [PATCH] Update outputs --- pyrazine/cc-pvdz/pyrazine.fci.out | 1455 +++ pyrazine/cc-pvdz/pyrazine.natorb.out | 250 +- pyrazine/cc-pvdz/pyrazine.nofci.out | 4554 ++++---- pyrazine/cc-pvdz/slurm-493750.out | 12867 ++++++++++++++++++++++ pyridazine/cc-pvdz/pyridazine.nofci.out | 4 + pyridazine/cc-pvdz/slurm-490138.out | 5990 ++++++++++ pyridine/cc-pvdz/pyridine.nofci.out | 299 + pyridine/cc-pvdz/slurm-490268.out | 9470 ++++++++++++++++ pyrimidine/cc-pvdz/pyrimidine.nofci.out | 150 + pyrimidine/cc-pvdz/slurm-490240.out | 6335 +++++++++++ 10 files changed, 38801 insertions(+), 2573 deletions(-) diff --git a/pyrazine/cc-pvdz/pyrazine.fci.out b/pyrazine/cc-pvdz/pyrazine.fci.out index 6f689cf..59357b4 100644 --- a/pyrazine/cc-pvdz/pyrazine.fci.out +++ b/pyrazine/cc-pvdz/pyrazine.fci.out @@ -2698,3 +2698,1458 @@ Iter Energy S^2 Residual Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -263.5586898528 0.109E-02 0.9358488360 0.0297030845 31.3879 + 4 -263.5584998465 0.758E-03 0.9354105281 0.0297320167 35.4048 + 5 -263.5578445104 0.103E-02 0.9329797067 0.0295608797 42.4377 + 6 -263.5573614986 0.975E-03 0.9286968733 0.0294825916 43.9970 + 7 -263.5575268160 0.834E-03 0.9302188822 0.0295030426 48.5827 + 8 -263.5575647668 0.719E-03 0.9314883398 0.0294782109 52.8505 + 9 -263.5574742020 0.690E-03 0.9285148340 0.0295076921 57.8487 + 10 -263.5570482682 0.755E-03 0.9235353072 0.0294933947 60.8518 + 11 -263.5568498586 0.711E-03 0.9223487325 0.0294509088 64.6727 + 12 -263.5570993487 0.696E-03 0.9239506926 0.0294874883 69.2048 + 14 -263.5569022939 0.639E-03 0.9217180401 0.0294974488 76.5566 + 15 -263.5568095177 0.637E-03 0.9224125058 0.0294489689 79.8496 + 17 -263.5569283938 0.600E-03 0.9230453874 0.0294825576 82.2518 + 18 -263.5569042067 0.566E-03 0.9228136595 0.0294736648 83.4541 + 19 -263.5570004749 0.543E-03 0.9235782419 0.0294888958 96.2640 + 23 -263.5567985458 0.498E-03 0.9206939464 0.0294853448 99.6682 + 24 -263.5567503578 0.479E-03 0.9198949998 0.0294854003 109.9069 + 27 -263.5568285248 0.433E-03 0.9201134999 0.0295042201 112.9479 + 28 -263.5567545570 0.424E-03 0.9198446783 0.0294843466 118.6398 + 29 -263.5566772044 0.412E-03 0.9189092627 0.0294812658 122.8763 + 30 -263.5567496229 0.405E-03 0.9195714915 0.0294883680 129.3328 + 32 -263.5567690261 0.403E-03 0.9196997450 0.0294939828 133.6484 + 34 -263.5566198320 0.394E-03 0.9180019734 0.0294904844 138.1207 + 35 -263.5566745267 0.386E-03 0.9180651641 0.0295060214 142.1975 + 36 -263.5567200067 0.375E-03 0.9179884596 0.0295266562 143.7712 + 37 -263.5568039677 0.375E-03 0.9188870433 0.0295293625 147.6037 + 39 -263.5568629997 0.360E-03 0.9189753876 0.0295518707 151.5106 + 40 -263.5569645078 0.366E-03 0.9194803285 0.0295736887 154.9349 + 41 -263.5568664799 0.370E-03 0.9187617499 0.0295610537 157.7384 + 42 -263.5567975157 0.368E-03 0.9185438546 0.0295422439 162.0939 + 43 -263.5565939070 0.413E-03 0.9169628543 0.0295158281 164.3104 + 44 -263.5566985550 0.430E-03 0.9173044076 0.0295397306 168.1310 + 46 -263.5565602587 0.423E-03 0.9162151056 0.0295235602 170.8257 + 47 -263.5564435404 0.430E-03 0.9151635378 0.0295143625 175.6859 + 48 -263.5564656910 0.422E-03 0.9152335522 0.0295173172 178.6537 + 50 -263.5564655273 0.392E-03 0.9155022103 0.0295098604 180.8125 + 51 -263.5564560047 0.384E-03 0.9154600430 0.0295070973 183.1438 + 52 -263.5564602969 0.376E-03 0.9155300243 0.0295067954 188.1848 + 53 -263.5565007947 0.371E-03 0.9162239398 0.0295007228 190.1168 + 54 -263.5564674870 0.366E-03 0.9158688225 0.0294974124 193.1014 + 55 -263.5565218352 0.327E-03 0.9159041405 0.0295116228 194.1407 + 56 -263.5565755440 0.326E-03 0.9166238785 0.0295107172 198.7728 + 58 -263.5565705208 0.320E-03 0.9163751070 0.0295137861 201.5429 + 60 -263.5565829852 0.317E-03 0.9163689755 0.0295186600 203.6800 + 61 -263.5565695153 0.312E-03 0.9162782747 0.0295166263 207.0401 + 62 -263.5565599242 0.307E-03 0.9164052406 0.0295111459 210.6106 + 63 -263.5565625211 0.302E-03 0.9162424110 0.0295165356 212.4727 + 65 -263.5564051234 0.296E-03 0.9152992472 0.0294861686 214.8290 + 69 -263.5564507671 0.281E-03 0.9154962881 0.0294973160 218.4301 + 71 -263.5564655958 0.274E-03 0.9156696778 0.0294973773 221.7703 + 72 -263.5564290700 0.273E-03 0.9153275648 0.0294941490 222.8927 + 73 -263.5564230819 0.269E-03 0.9151090000 0.0294972494 225.2508 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.187939 GB ] [ VIRT MEM : 9.998787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 509.797380 s ] [ CPU TIME: 35010.951045 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 4.187939 GB ] [ VIRT MEM : 9.998787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 509.798175 s ] [ CPU TIME: 35011.007737 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8199023566614509 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.39902806 +# PT2 -0.15739503 0.00026891 +# rPT2 -0.15288533 0.00026120 +# +# E+PT2 -263.55642308 0.00026891 +# E+rPT2 -263.55191339 0.00026120 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 4.126265336107376E-003 + E = -263.399028056327 + Variance = 0.915108999992432 + PT norm = 0.171747632990243 + PT2 = -0.157395025594092 + rPT2 = -0.152885328911807 + E+PT2 = -263.556423081921 +/- 2.689076306901506E-004 + E+rPT2 = -263.551913385238 +/- 2.612028646380664E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044377177 + Ven = -1031.93593451169 + Vee = 296.464845019295 + Vecp = 0.000000000000000E+000 + T = 262.990017058895 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1885 -263.58658003 + -0.2441 -263.59076719 + -0.3110 -263.59068932 + -0.3790 -263.59089311 + -0.4413 -263.59126605 + -0.4961 -263.59165309 + -0.5419 -263.59205658 + =========== =================== + +* Number of unique beta determinants 49506 +* Number of unique alpha determinants 49746 + +.. >>>>> [ RES MEM : 4.270329 GB ] [ VIRT MEM : 10.086952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 516.268239 s ] [ CPU TIME: 35414.476045 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5816522948443890 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3990282412 0.004126 0.360E-02 + 2 -263.4138479963 0.002000 0.689E-03 + 3 -263.4146349512 0.002174 0.105E-03 + 4 -263.4149120297 0.002527 0.386E-04 + 5 -263.4149677736 0.002613 0.126E-05 + 6 -263.4149707894 0.002590 0.158E-06 + 7 -263.4149710956 0.002573 0.150E-07 + 8 -263.4149711323 0.002566 0.193E-08 + 9 -263.4149711366 0.002564 0.175E-09 + 10 -263.4149711369 0.002563 0.106E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.657413 GB ] [ VIRT MEM : 10.489693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 568.507533 s ] [ CPU TIME: 39115.763816 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.349869 GB ] [ VIRT MEM : 10.122005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 568.544310 s ] [ CPU TIME: 39118.398894 s ] <<<<< .. + +* Energy of state 1 -263.4149711369380 +* S^2 of state 1 0.2563472262280452E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.354771 GB ] [ VIRT MEM : 10.122005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575.403132 s ] [ CPU TIME: 39230.228819 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 4.354771 GB ] [ VIRT MEM : 10.122005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575.404289 s ] [ CPU TIME: 39230.312322 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -263.4149711369380 + +.. >>>>> [ RES MEM : 4.393791 GB ] [ VIRT MEM : 10.162052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575.527314 s ] [ CPU TIME: 39239.146582 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 4.393791 GB ] [ VIRT MEM : 10.162052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575.528461 s ] [ CPU TIME: 39239.229329 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 475016 +* Number of fragmented tasks 26950 +* Number of threads for PT2 72 +* Memory (Gb) 3.555932348966599 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5613562536 0.196E-02 0.8776474697 0.0264193442 72.8377 + 6 -263.5618658260 0.169E-02 0.8865788268 0.0263396652 90.1787 + 7 -263.5620302755 0.143E-02 0.8888354076 0.0263567885 94.9810 + 9 -263.5613276129 0.118E-02 0.8836995297 0.0262476151 111.0180 + 11 -263.5608861639 0.997E-03 0.8803230901 0.0261831767 115.5326 + 12 -263.5610221624 0.903E-03 0.8807472080 0.0262186303 120.9233 + 13 -263.5611830517 0.845E-03 0.8811639338 0.0262769725 132.0766 + 15 -263.5612729278 0.825E-03 0.8815127631 0.0263168229 138.6366 + 17 -263.5612344288 0.727E-03 0.8816201429 0.0263004466 143.1356 + 19 -263.5607852293 0.722E-03 0.8784136746 0.0262316006 151.5447 + 20 -263.5607215788 0.686E-03 0.8768252446 0.0262590193 166.7426 + 22 -263.5606071400 0.629E-03 0.8755044523 0.0262471822 175.1063 + 24 -263.5605945575 0.606E-03 0.8744506984 0.0262647524 183.3246 + 27 -263.5605385532 0.528E-03 0.8737986593 0.0262532718 186.0247 + 28 -263.5606250389 0.516E-03 0.8740385769 0.0262707460 208.7175 + 31 -263.5606573013 0.511E-03 0.8732199675 0.0263030228 214.3384 + 33 -263.5606384721 0.485E-03 0.8725488984 0.0263138082 220.2566 + 34 -263.5605252005 0.484E-03 0.8721858769 0.0262865501 228.0856 + 35 -263.5604882540 0.472E-03 0.8715481527 0.0262887093 237.1758 + 40 -263.5605398740 0.438E-03 0.8715678983 0.0263057908 260.0816 + 41 -263.5604740320 0.432E-03 0.8712894057 0.0262925905 262.9336 + 43 -263.5605383663 0.423E-03 0.8716668042 0.0263044504 273.0616 + 44 -263.5605591935 0.414E-03 0.8719489360 0.0263055071 276.7346 + 45 -263.5606148518 0.409E-03 0.8723024412 0.0263148246 278.5606 + 48 -263.5604949366 0.402E-03 0.8721530842 0.0262802433 289.6344 + 51 -263.5604825944 0.380E-03 0.8720168263 0.0262775445 299.4846 + 52 -263.5604390966 0.370E-03 0.8717471302 0.0262683397 303.0556 + 54 -263.5606329838 0.382E-03 0.8728292331 0.0263022883 305.1256 + 56 -263.5607652240 0.380E-03 0.8740360512 0.0263158008 311.6156 + 58 -263.5606851898 0.371E-03 0.8735710093 0.0263015223 318.3199 + 59 -263.5607275409 0.366E-03 0.8734982822 0.0263174535 324.3568 + 60 -263.5607252370 0.360E-03 0.8734761836 0.0263188552 328.7186 + 63 -263.5608364142 0.351E-03 0.8741408336 0.0263386916 340.4936 + 68 -263.5606885774 0.341E-03 0.8734010125 0.0263093994 350.0716 + 71 -263.5605932290 0.336E-03 0.8727011480 0.0262949301 359.0290 + 74 -263.5605490970 0.325E-03 0.8723198371 0.0262909583 368.4577 + 75 -263.5605886121 0.323E-03 0.8725927939 0.0262963460 370.4515 + 77 -263.5606622657 0.323E-03 0.8733472123 0.0263035150 382.6232 + 80 -263.5607854562 0.322E-03 0.8741826616 0.0263218175 397.2528 + 86 -263.5607742552 0.288E-03 0.8741543093 0.0263200438 404.7196 + 87 -263.5607834975 0.284E-03 0.8740609017 0.0263248378 407.4246 + 90 -263.5607409204 0.277E-03 0.8735165044 0.0263244473 414.0189 + 91 -263.5607439851 0.269E-03 0.8734142646 0.0263271018 423.7454 + 92 -263.5607185493 0.267E-03 0.8733307884 0.0263212685 425.5593 + 93 -263.5606860880 0.267E-03 0.8731825817 0.0263143706 428.8839 + 97 -263.5606506648 0.260E-03 0.8727460887 0.0263134308 430.6591 + 98 -263.5606565534 0.257E-03 0.8728367565 0.0263132368 437.2899 + 100 -263.5606452070 0.253E-03 0.8727780995 0.0263107564 440.1389 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.501755 GB ] [ VIRT MEM : 10.613049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1017.046816 s ] [ CPU TIME: 70820.821778 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 5.501755 GB ] [ VIRT MEM : 10.613049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1017.047939 s ] [ CPU TIME: 70820.901624 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8337653944997853 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.41497114 +# PT2 -0.14568508 0.00024774 +# rPT2 -0.14194931 0.00024139 +# +# E+PT2 -263.56065622 0.00024774 +# E+rPT2 -263.55692045 0.00024139 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.563472262280452E-003 + E = -263.414971136938 + Variance = 0.872657207891747 + PT norm = 0.162227088451155 + PT2 = -0.145685078168249 + rPT2 = -0.141949309026170 + E+PT2 = -263.560656215106 +/- 2.477444904046652E-004 + E+rPT2 = -263.556920445964 +/- 2.413916350950444E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044377177 + Ven = -1031.95346031781 + Vee = 296.445692142639 + Vecp = 0.000000000000000E+000 + T = 263.010752661051 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1529 -263.62191199 + -0.1885 -263.59401081 + -0.2441 -263.59343019 + -0.3110 -263.59241356 + -0.3790 -263.59214851 + -0.4413 -263.59222603 + -0.4961 -263.59241190 + =========== =================== + +* Number of unique beta determinants 95038 +* Number of unique alpha determinants 96745 + +.. >>>>> [ RES MEM : 5.620491 GB ] [ VIRT MEM : 10.727673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1030.391101 s ] [ CPU TIME: 71665.730036 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.155064947903156 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4149712145 0.002564 0.118E-02 + 2 -263.4200727879 0.002852 0.308E-03 + 3 -263.4204239854 0.003101 0.657E-04 + 4 -263.4206213693 0.003428 0.240E-04 + 5 -263.4206659520 0.003503 0.182E-05 + 6 -263.4206708443 0.003436 0.382E-06 + 7 -263.4206716302 0.003404 0.453E-07 + 8 -263.4206717544 0.003390 0.576E-08 + 9 -263.4206717691 0.003387 0.609E-09 + 10 -263.4206717706 0.003387 0.520E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.736015 GB ] [ VIRT MEM : 10.964859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1139.642799 s ] [ CPU TIME: 79348.822935 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.120827 GB ] [ VIRT MEM : 10.230961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1139.720869 s ] [ CPU TIME: 79354.385972 s ] <<<<< .. + +* Energy of state 1 -263.4206717705890 +* S^2 of state 1 0.3386687799552343E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.101650 GB ] [ VIRT MEM : 10.208958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1147.981409 s ] [ CPU TIME: 79500.190194 s ] <<<<< .. + +* Number of generators 655351 + +.. >>>>> [ RES MEM : 5.101650 GB ] [ VIRT MEM : 10.208958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1147.983356 s ] [ CPU TIME: 79500.330237 s ] <<<<< .. + +* Number of selectors 655351 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -263.4206717705890 + +.. >>>>> [ RES MEM : 5.164551 GB ] [ VIRT MEM : 10.272312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1148.300717 s ] [ CPU TIME: 79523.082467 s ] <<<<< .. + +* Number of generators 655351 + +.. >>>>> [ RES MEM : 5.164551 GB ] [ VIRT MEM : 10.272312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1148.302595 s ] [ CPU TIME: 79523.203125 s ] <<<<< .. + +* Number of selectors 655351 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 941407 +* Number of fragmented tasks 28652 +* Number of threads for PT2 72 +* Memory (Gb) 7.106059289611876 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5638620359 0.301E-02 0.8711520377 0.0254045177 114.2698 + 4 -263.5636598539 0.203E-02 0.8679977866 0.0254057198 121.1838 + 5 -263.5636525919 0.151E-02 0.8707168517 0.0253189292 133.8619 + 6 -263.5627065596 0.157E-02 0.8634485164 0.0252036496 135.8788 + 7 -263.5619434211 0.154E-02 0.8588384186 0.0250679050 150.8213 + 8 -263.5624863846 0.137E-02 0.8635482879 0.0251431510 156.1101 + 9 -263.5625512711 0.121E-02 0.8636380026 0.0251617843 175.0598 + 11 -263.5625604955 0.989E-03 0.8643463133 0.0251370676 191.0168 + 14 -263.5619873606 0.869E-03 0.8587947732 0.0251113127 213.1578 + 15 -263.5621022612 0.799E-03 0.8587417907 0.0251438879 215.0148 + 16 -263.5621160005 0.747E-03 0.8595780507 0.0251287569 226.7978 + 18 -263.5622068511 0.717E-03 0.8599958498 0.0251618174 233.9338 + 19 -263.5620508600 0.696E-03 0.8588506840 0.0251355472 269.5388 + 24 -263.5622803555 0.593E-03 0.8606567375 0.0251608629 278.8578 + 25 -263.5621902615 0.576E-03 0.8601467537 0.0251491926 289.1128 + 27 -263.5621017059 0.541E-03 0.8589979781 0.0251532189 305.0445 + 29 -263.5621400075 0.513E-03 0.8596856343 0.0251469292 327.1028 + 30 -263.5621879738 0.497E-03 0.8595326082 0.0251701172 337.4186 + 32 -263.5621356571 0.470E-03 0.8584073466 0.0251822970 339.3578 + 34 -263.5622533057 0.450E-03 0.8594245294 0.0251940127 356.4947 + 35 -263.5623820744 0.456E-03 0.8600075420 0.0252209074 373.5034 + 37 -263.5625275578 0.445E-03 0.8604460365 0.0252597196 378.6168 + 38 -263.5625475915 0.433E-03 0.8608097769 0.0252592432 381.4188 + 39 -263.5625471527 0.422E-03 0.8607217867 0.0252631692 384.3778 + 41 -263.5626905335 0.429E-03 0.8619589523 0.0252727314 403.2208 + 42 -263.5626944280 0.419E-03 0.8621177614 0.0252714741 413.9288 + 43 -263.5627315691 0.411E-03 0.8619758330 0.0252907086 430.3238 + 46 -263.5627437228 0.406E-03 0.8619115945 0.0252972523 436.5488 + 47 -263.5627109713 0.398E-03 0.8615737988 0.0252913997 442.9548 + 48 -263.5626933278 0.390E-03 0.8614302654 0.0252892925 447.0848 + 49 -263.5627014360 0.382E-03 0.8616628898 0.0252868136 455.5438 + 50 -263.5627495896 0.378E-03 0.8615723982 0.0253069900 459.6979 + 51 -263.5627023044 0.373E-03 0.8612541394 0.0253016294 462.0238 + 52 -263.5627441940 0.368E-03 0.8614054499 0.0253108804 467.8045 + 53 -263.5626928743 0.364E-03 0.8610719323 0.0253022589 482.5928 + 55 -263.5625850254 0.361E-03 0.8600211338 0.0252949700 489.8338 + 58 -263.5625620079 0.354E-03 0.8594335161 0.0253007431 491.9538 + 60 -263.5624815888 0.347E-03 0.8589935515 0.0252813250 511.1118 + 61 -263.5624215476 0.346E-03 0.8586288814 0.0252714972 518.4879 + 63 -263.5623551522 0.340E-03 0.8581442322 0.0252598696 526.0268 + 67 -263.5624369174 0.339E-03 0.8584462027 0.0252794649 534.3298 + 69 -263.5623955575 0.331E-03 0.8580574338 0.0252762936 549.7182 + 70 -263.5623972609 0.326E-03 0.8580736168 0.0252748399 559.7698 + 74 -263.5621990313 0.330E-03 0.8568309183 0.0252443072 563.6850 + 75 -263.5621512896 0.330E-03 0.8562922915 0.0252422076 581.0988 + 76 -263.5621658143 0.325E-03 0.8562214207 0.0252483397 595.8308 + 77 -263.5621640603 0.321E-03 0.8561049380 0.0252498043 599.0819 + 82 -263.5621819296 0.313E-03 0.8561980500 0.0252559787 611.2474 + 85 -263.5621220870 0.309E-03 0.8556274012 0.0252530075 617.6428 + 87 -263.5622574553 0.320E-03 0.8564646404 0.0252769452 629.3031 + 89 -263.5622671171 0.313E-03 0.8562824633 0.0252848035 643.3499 + 91 -263.5622655713 0.307E-03 0.8565160087 0.0252782041 657.6888 + 92 -263.5622948954 0.305E-03 0.8567414725 0.0252824888 665.9618 + 96 -263.5623437130 0.298E-03 0.8569964613 0.0252923642 673.4718 + 98 -263.5622636300 0.289E-03 0.8567374007 0.0252704916 677.7194 + 103 -263.5621188969 0.283E-03 0.8556595210 0.0252505299 704.1578 + 104 -263.5620980130 0.281E-03 0.8554717013 0.0252479013 712.1023 + 105 -263.5620636250 0.280E-03 0.8551056937 0.0252458952 715.8752 + 106 -263.5620149509 0.282E-03 0.8547847922 0.0252388463 719.8608 + 107 -263.5620794625 0.287E-03 0.8552839498 0.0252474641 723.9658 + 113 -263.5621197059 0.283E-03 0.8556490917 0.0252535642 730.2623 + 114 -263.5621339633 0.281E-03 0.8557775001 0.0252544871 750.1444 + 118 -263.5620952561 0.277E-03 0.8553196761 0.0252544007 754.3381 + 119 -263.5620824117 0.275E-03 0.8551562256 0.0252540440 761.5834 + 120 -263.5620820960 0.273E-03 0.8552142211 0.0252534862 763.1510 + 121 -263.5620960225 0.271E-03 0.8552487958 0.0252567498 768.8977 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.877422 GB ] [ VIRT MEM : 10.548004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1919.859059 s ] [ CPU TIME: 134704.229353 s ] <<<<< .. + +* Number of generators 655351 + +.. >>>>> [ RES MEM : 5.877422 GB ] [ VIRT MEM : 10.548004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1919.860852 s ] [ CPU TIME: 134704.356781 s ] <<<<< .. + +* Number of selectors 655351 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8387872640809808 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42067177 +# PT2 -0.14141661 0.00026071 +# rPT2 -0.13793255 0.00025429 +# +# E+PT2 -263.56208838 0.00026071 +# E+rPT2 -263.55860432 0.00025429 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 3.386687799552343E-003 + E = -263.420671770589 + Variance = 0.855139824723980 + PT norm = 0.158931397879699 + PT2 = -0.141416613053512 + rPT2 = -0.137932548704533 + E+PT2 = -263.562088383643 +/- 2.607132634032772E-004 + E+rPT2 = -263.558604319294 +/- 2.542901016069636E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044377177 + Ven = -1031.95922821521 + Vee = 296.433211206126 + Vecp = 0.000000000000000E+000 + T = 263.023300861316 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1419 -263.61642727 + -0.1529 -263.62067828 + -0.1885 -263.59695801 + -0.2441 -263.59496173 + -0.3110 -263.59355698 + -0.3790 -263.59306619 + -0.4413 -263.59298691 + =========== =================== + +* Number of unique beta determinants 189289 +* Number of unique alpha determinants 195735 + +.. >>>>> [ RES MEM : 5.974796 GB ] [ VIRT MEM : 10.887180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1947.056132 s ] [ CPU TIME: 136630.779622 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.316637396812439 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4206717935 0.003387 0.650E-03 + 2 -263.4234731936 0.003758 0.802E-04 + 3 -263.4235612082 0.003841 0.138E-04 + 4 -263.4235942749 0.004015 0.459E-05 + 5 -263.4236032170 0.004100 0.404E-06 + 6 -263.4236042378 0.004099 0.164E-06 + 7 -263.4236045833 0.004097 0.201E-07 + 8 -263.4236046364 0.004092 0.208E-08 + 9 -263.4236046410 0.004090 0.218E-09 + 10 -263.4236046415 0.004090 0.296E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.814007 GB ] [ VIRT MEM : 11.952923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2204.975415 s ] [ CPU TIME: 154521.623749 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.583706 GB ] [ VIRT MEM : 10.486603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2205.135262 s ] [ CPU TIME: 154527.640028 s ] <<<<< .. + +* Energy of state 1 -263.4236046415459 +* S^2 of state 1 0.4089542841512002E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.578426 GB ] [ VIRT MEM : 10.485184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2221.515294 s ] [ CPU TIME: 154786.290701 s ] <<<<< .. + +* Number of generators 1310708 + +.. >>>>> [ RES MEM : 5.578426 GB ] [ VIRT MEM : 10.485184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2221.518657 s ] [ CPU TIME: 154786.522223 s ] <<<<< .. + +* Number of selectors 1310708 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -263.4236046415459 + +.. >>>>> [ RES MEM : 5.694820 GB ] [ VIRT MEM : 10.602375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2222.451436 s ] [ CPU TIME: 154851.553730 s ] <<<<< .. + +* Number of generators 1310708 + +.. >>>>> [ RES MEM : 5.694820 GB ] [ VIRT MEM : 10.602375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2222.454760 s ] [ CPU TIME: 154851.792872 s ] <<<<< .. + +* Number of selectors 1310708 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1783610 +* Number of fragmented tasks 29358 +* Number of threads for PT2 72 +* Memory (Gb) 14.20631357714534 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5596271490 0.248E-02 0.8288939114 0.0241421172 189.9999 + 4 -263.5597111914 0.167E-02 0.8276784127 0.0242173276 221.7341 + 6 -263.5615532662 0.163E-02 0.8365851810 0.0245670793 285.2980 + 8 -263.5622423613 0.131E-02 0.8405205922 0.0246893349 300.0010 + 11 -263.5621314138 0.953E-03 0.8391386596 0.0247032344 314.5699 + 12 -263.5622731856 0.880E-03 0.8402646366 0.0247166752 333.2678 + 13 -263.5625091196 0.843E-03 0.8427815523 0.0247338269 364.7331 + 14 -263.5626788773 0.798E-03 0.8436139866 0.0247631760 372.1449 + 15 -263.5624151704 0.799E-03 0.8416358280 0.0247223256 386.8689 + 16 -263.5626007306 0.770E-03 0.8432311637 0.0247475114 409.4819 + 17 -263.5625955569 0.723E-03 0.8429146873 0.0247540762 416.8985 + 19 -263.5622031905 0.700E-03 0.8411285357 0.0246640192 433.6040 + 20 -263.5620410454 0.684E-03 0.8397639144 0.0246432981 447.2739 + 22 -263.5622008394 0.651E-03 0.8415579856 0.0246416359 478.5727 + 23 -263.5623475796 0.639E-03 0.8417921098 0.0246832050 482.9420 + 25 -263.5624502555 0.591E-03 0.8443267831 0.0246589969 515.5619 + 27 -263.5627049972 0.687E-03 0.8467902544 0.0246794104 535.3099 + 28 -263.5629885579 0.721E-03 0.8480370836 0.0247432335 547.4909 + 29 -263.5629545395 0.696E-03 0.8471870410 0.0247534482 563.7259 + 30 -263.5630050741 0.710E-03 0.8477130614 0.0247568913 585.5030 + 32 -263.5629096912 0.668E-03 0.8470060950 0.0247456046 615.1646 + 33 -263.5630755943 0.669E-03 0.8478884668 0.0247792089 632.4969 + 34 -263.5629536510 0.660E-03 0.8470559259 0.0247609431 638.1433 + 36 -263.5631127123 0.641E-03 0.8477859532 0.0247955437 669.7970 + 38 -263.5630710445 0.586E-03 0.8470440578 0.0247966850 677.7819 + 41 -263.5628382560 0.595E-03 0.8456703481 0.0247508167 712.0740 + 43 -263.5626246863 0.587E-03 0.8440923649 0.0247184659 719.8369 + 44 -263.5626667836 0.575E-03 0.8445130179 0.0247246170 727.0609 + 45 -263.5626121576 0.564E-03 0.8440959345 0.0247155710 758.8359 + 47 -263.5626710583 0.562E-03 0.8447298557 0.0247238522 776.0299 + 48 -263.5627826736 0.562E-03 0.8460665194 0.0247280955 800.3992 + 51 -263.5627563813 0.528E-03 0.8456544516 0.0247312345 824.4550 + 52 -263.5627372984 0.518E-03 0.8456113861 0.0247248504 856.7197 + 56 -263.5623876683 0.501E-03 0.8441250508 0.0246402081 860.9000 + 58 -263.5623115745 0.488E-03 0.8438530285 0.0246215866 871.5089 + 60 -263.5622043813 0.486E-03 0.8431387624 0.0246039364 878.3049 + 61 -263.5621928552 0.478E-03 0.8431520521 0.0245998696 911.0800 + 63 -263.5622507735 0.469E-03 0.8434076158 0.0246120114 940.0019 + 71 -263.5621783039 0.428E-03 0.8426714336 0.0246066433 964.8059 + 72 -263.5621665846 0.422E-03 0.8425595276 0.0246048252 991.1469 + 78 -263.5623164695 0.405E-03 0.8434232710 0.0246286660 1022.1699 + 81 -263.5623607473 0.394E-03 0.8439482842 0.0246307846 1047.4085 + 84 -263.5623535547 0.380E-03 0.8439044130 0.0246291830 1073.1191 + 86 -263.5624125408 0.366E-03 0.8442955223 0.0246375256 1079.8450 + 87 -263.5624047965 0.362E-03 0.8441301015 0.0246386279 1094.6293 + 89 -263.5623638463 0.359E-03 0.8435864106 0.0246390247 1103.3599 + 91 -263.5623469038 0.352E-03 0.8432407510 0.0246433680 1119.1059 + 92 -263.5623450269 0.348E-03 0.8432870705 0.0246422584 1132.5589 + 96 -263.5623185250 0.331E-03 0.8436495034 0.0246264679 1136.0680 + 97 -263.5623839432 0.334E-03 0.8442796842 0.0246317289 1154.4390 + 98 -263.5623930388 0.331E-03 0.8443017339 0.0246336698 1187.6409 + 101 -263.5623566002 0.324E-03 0.8439449096 0.0246318895 1188.6769 + 104 -263.5623039997 0.323E-03 0.8435822966 0.0246221126 1202.3450 + 105 -263.5623219504 0.320E-03 0.8434604979 0.0246324905 1208.5661 + 109 -263.5622905195 0.313E-03 0.8431372894 0.0246287521 1225.7530 + 110 -263.5622548539 0.312E-03 0.8427468175 0.0246272019 1236.2407 + 112 -263.5623585464 0.316E-03 0.8434418754 0.0246428993 1265.1124 + 115 -263.5623918298 0.316E-03 0.8436904298 0.0246469297 1287.8790 + 120 -263.5623501226 0.308E-03 0.8432694973 0.0246427613 1316.2976 + 123 -263.5623243997 0.305E-03 0.8429028734 0.0246453268 1325.9430 + 124 -263.5623065703 0.303E-03 0.8427942255 0.0246417841 1334.6120 + 125 -263.5623115955 0.301E-03 0.8428400298 0.0246424208 1344.2098 + 126 -263.5623458364 0.301E-03 0.8430526000 0.0246477226 1354.9075 + 128 -263.5623909828 0.300E-03 0.8433757944 0.0246543792 1398.3479 + 132 -263.5624094410 0.294E-03 0.8434313253 0.0246587423 1399.7869 + 137 -263.5624403562 0.291E-03 0.8431611302 0.0246758943 1416.1184 + 138 -263.5624216426 0.290E-03 0.8430534283 0.0246721535 1449.8639 + 143 -263.5624133615 0.276E-03 0.8431021846 0.0246680950 1457.5372 + 144 -263.5623935784 0.275E-03 0.8431278664 0.0246604107 1463.8842 + 147 -263.5623639829 0.270E-03 0.8430501021 0.0246524121 1481.0349 + 149 -263.5623688064 0.270E-03 0.8431189633 0.0246521262 1503.9859 + 151 -263.5623650045 0.267E-03 0.8430514636 0.0246527354 1508.6155 + 154 -263.5622937256 0.265E-03 0.8426263920 0.0246407189 1527.7669 + 157 -263.5623637265 0.258E-03 0.8433248841 0.0246448431 1566.7342 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.337269 GB ] [ VIRT MEM : 11.037247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3794.396068 s ] [ CPU TIME: 267273.613196 s ] <<<<< .. + +* Number of generators 1310708 + +.. >>>>> [ RES MEM : 6.337269 GB ] [ VIRT MEM : 11.037247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3794.399298 s ] [ CPU TIME: 267273.842434 s ] <<<<< .. + +* Number of selectors 1310708 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8418117781709523 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42360464 +# PT2 -0.13874661 0.00025474 +# rPT2 -0.13540965 0.00024861 +# +# E+PT2 -263.56235125 0.00025474 +# E+rPT2 -263.55901429 0.00024861 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.089542841512002E-003 + E = -263.423604641546 + Variance = 0.843256078019721 + PT norm = 0.156982312468870 + PT2 = -0.138746607133045 + rPT2 = -0.135409646757336 + E+PT2 = -263.562351248679 +/- 2.547406703658049E-004 + E+rPT2 = -263.559014288303 +/- 2.486139654275208E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044377177 + Ven = -1031.96436406668 + Vee = 296.428518846768 + Vecp = 0.000000000000000E+000 + T = 263.030196201193 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1379 -263.58101822 + -0.1419 -263.60376223 + -0.1529 -263.61638576 + -0.1885 -263.59774698 + -0.2441 -263.59551359 + -0.3110 -263.59404702 + -0.3790 -263.59349492 + =========== =================== + +* Number of unique beta determinants 377123 +* Number of unique alpha determinants 389592 + +.. >>>>> [ RES MEM : 6.232082 GB ] [ VIRT MEM : 11.500633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3861.553484 s ] [ CPU TIME: 271979.869654 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.627602312713861 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4236046419 0.004090 0.266E-03 + 2 -263.4248166514 0.004432 0.108E-04 + 3 -263.4248300467 0.004427 0.170E-05 + 4 -263.4248329751 0.004449 0.295E-06 + 5 -263.4248336137 0.004466 0.489E-07 + 6 -263.4248336903 0.004466 0.427E-08 + 7 -263.4248336990 0.004466 0.537E-09 + 8 -263.4248337001 0.004466 0.781E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.206593 GB ] [ VIRT MEM : 14.162441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4375.347659 s ] [ CPU TIME: 307487.099615 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.980167 GB ] [ VIRT MEM : 11.231277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4375.647887 s ] [ CPU TIME: 307493.302756 s ] <<<<< .. + +* Energy of state 1 -263.4248337001017 +* S^2 of state 1 0.4465844125273556E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.800621 GB ] [ VIRT MEM : 11.045380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4409.821202 s ] [ CPU TIME: 307969.673634 s ] <<<<< .. + +* Number of generators 2621409 + +.. >>>>> [ RES MEM : 5.800621 GB ] [ VIRT MEM : 11.045380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4409.827528 s ] [ CPU TIME: 307970.128316 s ] <<<<< .. + +* Number of selectors 2621409 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -263.4248337001017 + +.. >>>>> [ RES MEM : 6.101067 GB ] [ VIRT MEM : 11.347637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4411.472323 s ] [ CPU TIME: 308067.554468 s ] <<<<< .. + +* Number of generators 2621409 + +.. >>>>> [ RES MEM : 6.101067 GB ] [ VIRT MEM : 11.347637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4411.478564 s ] [ CPU TIME: 308068.003123 s ] <<<<< .. + +* Number of selectors 2621409 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 3429080 +* Number of fragmented tasks 29507 +* Number of threads for PT2 72 +* Memory (Gb) 28.40678502406925 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5627222477 0.302E-02 0.8450687597 0.0243052602 296.0995 + 4 -263.5614554323 0.245E-02 0.8372008939 0.0240959456 329.2453 + 5 -263.5621539219 0.196E-02 0.8392907382 0.0242711563 401.3894 + 6 -263.5624752670 0.162E-02 0.8401101491 0.0243325874 435.9950 + 7 -263.5624346194 0.139E-02 0.8397116714 0.0243485549 490.5789 + 8 -263.5624283768 0.120E-02 0.8398005300 0.0243370462 545.9704 + 9 -263.5625000123 0.105E-02 0.8401981959 0.0243591400 548.5996 + 10 -263.5617820050 0.119E-02 0.8346343541 0.0242781393 551.8760 + 11 -263.5617394795 0.108E-02 0.8322152981 0.0243180211 646.1773 + 13 -263.5622111543 0.105E-02 0.8350407867 0.0243951507 664.7621 + 14 -263.5621576487 0.972E-03 0.8340801128 0.0243972383 728.8173 + 15 -263.5622210018 0.906E-03 0.8351504077 0.0243931307 744.1305 + 17 -263.5621581786 0.796E-03 0.8339655729 0.0244078815 793.8924 + 18 -263.5621828769 0.751E-03 0.8337844931 0.0244138605 849.0009 + 20 -263.5619903563 0.688E-03 0.8333483440 0.0243600333 871.8743 + 21 -263.5620832841 0.649E-03 0.8347303292 0.0243530801 914.5316 + 22 -263.5620941117 0.619E-03 0.8345433493 0.0243559262 932.4772 + 23 -263.5620757724 0.591E-03 0.8346699381 0.0243469911 955.8109 + 24 -263.5619600127 0.578E-03 0.8336606450 0.0243366167 979.2470 + 25 -263.5619483829 0.554E-03 0.8340446178 0.0243192896 1022.5844 + 27 -263.5617783642 0.526E-03 0.8329816789 0.0242909824 1039.8083 + 28 -263.5619661869 0.541E-03 0.8343643242 0.0243173025 1073.6973 + 29 -263.5617522036 0.552E-03 0.8329653580 0.0242850876 1146.5778 + 30 -263.5618701279 0.546E-03 0.8339896578 0.0243009590 1168.3585 + 31 -263.5618100686 0.531E-03 0.8338316367 0.0242897307 1212.3939 + 33 -263.5618964975 0.504E-03 0.8344013278 0.0243027590 1230.2074 + 34 -263.5618543239 0.490E-03 0.8343962682 0.0242865819 1248.7473 + 35 -263.5619833092 0.494E-03 0.8349550570 0.0243162424 1343.2673 + 40 -263.5620488222 0.446E-03 0.8352423847 0.0243352504 1377.3174 + 41 -263.5620650167 0.436E-03 0.8354078194 0.0243358686 1409.7672 + 42 -263.5622229903 0.454E-03 0.8367769431 0.0243533041 1443.0143 + 43 -263.5622171712 0.443E-03 0.8367193014 0.0243528776 1488.8072 + 44 -263.5622183932 0.433E-03 0.8366003064 0.0243598935 1516.8772 + 45 -263.5621621798 0.427E-03 0.8360431445 0.0243580117 1532.4724 + 48 -263.5622460771 0.449E-03 0.8367564058 0.0243718568 1591.7533 + 49 -263.5621800248 0.444E-03 0.8362595523 0.0243626411 1614.0036 + 50 -263.5621836404 0.435E-03 0.8360624855 0.0243694021 1645.4883 + 51 -263.5621964637 0.427E-03 0.8358791661 0.0243789272 1669.5942 + 54 -263.5620675555 0.407E-03 0.8351224842 0.0243556980 1692.6164 + 55 -263.5620600712 0.400E-03 0.8353082567 0.0243481767 1731.7534 + 58 -263.5620140535 0.384E-03 0.8353021569 0.0243305808 1763.0039 + 60 -263.5619924164 0.373E-03 0.8351981662 0.0243259958 1768.0876 + 61 -263.5619801462 0.367E-03 0.8351844019 0.0243207550 1794.2725 + 62 -263.5619381995 0.363E-03 0.8350238019 0.0243100626 1809.8283 + 63 -263.5620144305 0.363E-03 0.8350161202 0.0243377163 1881.4836 + 69 -263.5620722248 0.343E-03 0.8352626022 0.0243506934 1911.9351 + 71 -263.5621341239 0.338E-03 0.8357871527 0.0243553625 1947.1915 + 72 -263.5622046760 0.340E-03 0.8363204528 0.0243642230 1958.3604 + 74 -263.5621609870 0.330E-03 0.8359283641 0.0243607817 1975.0933 + 75 -263.5622165528 0.331E-03 0.8364475092 0.0243687795 2040.4493 + 76 -263.5622017935 0.327E-03 0.8363839529 0.0243641049 2043.0044 + 77 -263.5622573611 0.327E-03 0.8370129128 0.0243655304 2050.4625 + 78 -263.5623063061 0.327E-03 0.8372989427 0.0243741789 2062.2014 + 79 -263.5623120864 0.322E-03 0.8371075964 0.0243799609 2071.1231 + 80 -263.5623173231 0.318E-03 0.8371144038 0.0243795108 2088.6055 + 82 -263.5622640779 0.313E-03 0.8371858434 0.0243620845 2109.4634 + 83 -263.5623136606 0.313E-03 0.8374754431 0.0243703860 2116.1717 + 84 -263.5623749853 0.315E-03 0.8378746530 0.0243805991 2163.6395 + 86 -263.5622976104 0.317E-03 0.8373232449 0.0243676591 2178.8488 + 89 -263.5622317904 0.310E-03 0.8368077581 0.0243601415 2201.7163 + 90 -263.5622061477 0.308E-03 0.8365196535 0.0243595964 2203.5414 + 91 -263.5622066769 0.304E-03 0.8365366695 0.0243585552 2217.5073 + 92 -263.5621967088 0.301E-03 0.8364909749 0.0243565037 2268.3408 + 93 -263.5622550104 0.304E-03 0.8369881352 0.0243629600 2291.6074 + 95 -263.5622876757 0.304E-03 0.8372811328 0.0243664448 2300.5373 + 97 -263.5623225162 0.291E-03 0.8378159849 0.0243643523 2353.5850 + 100 -263.5623450471 0.287E-03 0.8381161446 0.0243668550 2386.6242 + 103 -263.5623288279 0.284E-03 0.8379610987 0.0243632999 2396.1707 + 104 -263.5623672113 0.283E-03 0.8382684319 0.0243679102 2444.4545 + 105 -263.5623529687 0.281E-03 0.8382993361 0.0243629626 2455.4711 + 109 -263.5624406893 0.266E-03 0.8388994510 0.0243753148 2473.9312 + 110 -263.5624701472 0.265E-03 0.8389908602 0.0243823879 2502.4861 + 111 -263.5624676634 0.263E-03 0.8389248975 0.0243832778 2511.9413 + 115 -263.5624636416 0.256E-03 0.8387898030 0.0243847128 2541.1260 + 117 -263.5624715172 0.253E-03 0.8388798763 0.0243849828 2592.7923 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.794312 GB ] [ VIRT MEM : 12.307693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7015.245899 s ] [ CPU TIME: 493837.380148 s ] <<<<< .. + +* Number of generators 2621409 + +.. >>>>> [ RES MEM : 7.794312 GB ] [ VIRT MEM : 12.307693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7015.251973 s ] [ CPU TIME: 493837.810708 s ] <<<<< .. + +* Number of selectors 2621409 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8430177321129197 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42483370 +# PT2 -0.13769366 0.00025277 +# rPT2 -0.13441399 0.00024675 +# +# E+PT2 -263.56252736 0.00025277 +# E+rPT2 -263.55924769 0.00024675 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 4.465844125273556E-003 + E = -263.424833700102 + Variance = 0.838996907161793 + PT norm = 0.156204249115748 + PT2 = -0.137693655351478 + rPT2 = -0.134413985367582 + E+PT2 = -263.562527355453 +/- 2.527742568793380E-004 + E+rPT2 = -263.559247685469 +/- 2.467535281763869E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044377177 + Ven = -1031.96624718011 + Vee = 296.426595730759 + Vecp = 0.000000000000000E+000 + T = 263.032773372073 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1354 -263.59075623 + -0.1379 -263.58326807 + -0.1419 -263.60058577 + -0.1529 -263.61407411 + -0.1885 -263.59809579 + -0.2441 -263.59581011 + -0.3110 -263.59433626 + =========== =================== + +* Number of unique beta determinants 733452 +* Number of unique alpha determinants 733134 + +.. >>>>> [ RES MEM : 7.178505 GB ] [ VIRT MEM : 12.980583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7208.924269 s ] [ CPU TIME: 507336.060261 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 72 +* Memory(Gb) 9.119980622082949 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4248337002 0.004466 0.247E-03 + 2 -263.4260002827 0.004802 0.778E-05 + 3 -263.4260104490 0.004810 0.128E-05 + 4 -263.4260126247 0.004839 0.213E-06 + 5 -263.4260131901 0.004865 0.462E-07 + 6 -263.4260132735 0.004867 0.617E-08 + 7 -263.4260132848 0.004869 0.978E-09 + 8 -263.4260132871 0.004869 0.177E-09 + 9 -263.4260132876 0.004868 0.262E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.967266 GB ] [ VIRT MEM : 18.946007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8911.544692 s ] [ CPU TIME: 625728.244551 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.123760 GB ] [ VIRT MEM : 12.928413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8912.035285 s ] [ CPU TIME: 625735.351646 s ] <<<<< .. + +* Energy of state 1 -263.4260132875572 +* S^2 of state 1 0.4868095779271026E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.168636 GB ] [ VIRT MEM : 13.008587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8979.691222 s ] [ CPU TIME: 626632.791901 s ] <<<<< .. + +* Number of generators 5242718 + +.. >>>>> [ RES MEM : 7.168636 GB ] [ VIRT MEM : 13.008587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8979.703391 s ] [ CPU TIME: 626633.666095 s ] <<<<< .. + +* Number of selectors 5242718 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.4260132875572 + +.. >>>>> [ RES MEM : 7.527702 GB ] [ VIRT MEM : 12.741688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8983.312203 s ] [ CPU TIME: 626811.661982 s ] <<<<< .. + +* Number of generators 5242718 + +.. >>>>> [ RES MEM : 7.527702 GB ] [ VIRT MEM : 12.741688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8983.323882 s ] [ CPU TIME: 626811.673574 s ] <<<<< .. + +* Number of selectors 5242718 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 6608447 +* Number of fragmented tasks 29681 +* Number of threads for PT2 72 +* Memory (Gb) 33.15245506115258 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5617702127 0.240E-03 0.8234585700 0.0242218120 590.0384 + 4 -263.5626055504 0.929E-03 0.8323603048 0.0242510705 690.1809 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.588036 GB ] [ VIRT MEM : 14.214077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9694.683176 s ] [ CPU TIME: 675815.122727 s ] <<<<< .. + +* Number of generators 5242718 + +.. >>>>> [ RES MEM : 9.588036 GB ] [ VIRT MEM : 14.214077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9694.694309 s ] [ CPU TIME: 675815.133775 s ] <<<<< .. + +* Number of selectors 5242718 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8442733171803644 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42601329 +# PT2 -0.13659226 0.00092910 +# rPT2 -0.13335818 0.00090710 +# +# E+PT2 -263.56260555 0.00092910 +# E+rPT2 -263.55937147 0.00090710 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 4.868095779271026E-003 + E = -263.426013287557 + Variance = 0.832360304828618 + PT norm = 0.155727552208827 + PT2 = -0.136592262844179 + rPT2 = -0.133358184117142 + E+PT2 = -263.562605550401 +/- 9.290957176811051E-004 + E+rPT2 = -263.559371471674 +/- 9.070976291117551E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044377177 + Ven = -1031.96748105704 + Vee = 296.424211287439 + Vecp = 0.000000000000000E+000 + T = 263.035212104863 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1344 -263.57500690 + -0.1354 -263.58253384 + -0.1379 -263.58230892 + -0.1419 -263.59747524 + -0.1529 -263.61188369 + -0.1885 -263.59813653 + -0.2441 -263.59592122 + =========== =================== + +* Number of unique beta determinants 1526523 +* Number of unique alpha determinants 1519235 + +.. >>>>> [ RES MEM : 10.046616 GB ] [ VIRT MEM : 17.537086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10515.488070 s ] [ CPU TIME: 733018.129538 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485759 +* Number of threads for diagonalization 72 +* Memory(Gb) 18.41595911979675 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4260015644 0.004876 0.951E-04 + 2 -263.4264187687 0.004932 0.215E-05 + 3 -263.4264230366 0.004946 0.342E-06 + 4 -263.4264236539 0.004969 0.898E-07 + 5 -263.4264238234 0.004988 0.118E-07 + 6 -263.4264238490 0.004992 0.236E-08 + 7 -263.4264238545 0.004993 0.408E-09 + 8 -263.4264238556 0.004992 0.658E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.251213 GB ] [ VIRT MEM : 29.546371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17038.813812 s ] [ CPU TIME: 1188682.742394 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.032585 GB ] [ VIRT MEM : 17.514618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17039.792806 s ] [ CPU TIME: 1188689.705870 s ] <<<<< .. + +* Energy of state 1 -263.4264238556037 +* S^2 of state 1 0.4992195159577136E-02 +* Saved determinants 10485759 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.898037 GB ] [ VIRT MEM : 13.466686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17175.984999 s ] [ CPU TIME: 1190384.472767 s ] <<<<< .. + +* Number of generators 6445766 + +.. >>>>> [ RES MEM : 8.898037 GB ] [ VIRT MEM : 13.466686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17175.999350 s ] [ CPU TIME: 1190385.503832 s ] <<<<< .. + +* Number of selectors 6445766 +* Number of comb teeth 100 +* pt2_n_tasks_max 645 +* PT2 Energy denominator -263.4264238556037 + +.. >>>>> [ RES MEM : 9.189358 GB ] [ VIRT MEM : 13.910526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17180.625174 s ] [ CPU TIME: 1190603.591519 s ] <<<<< .. + +* Number of generators 6445766 + +.. >>>>> [ RES MEM : 9.189358 GB ] [ VIRT MEM : 13.910526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17180.638761 s ] [ CPU TIME: 1190603.605032 s ] <<<<< .. + +* Number of selectors 6445766 +* Number of comb teeth 100 +* pt2_n_tasks_max 645 +* Number of tasks 8074794 +* Number of fragmented tasks 29772 +* Number of threads for PT2 72 +* Memory (Gb) 32.79882524468005 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5615312802 0.718E-03 0.8196045059 0.0240431099 786.0809 + 4 -263.5621867664 0.865E-03 0.8258191006 0.0241234931 969.6050 + 5 -263.5621051312 0.745E-03 0.8281796219 0.0240208769 1116.1900 + 6 -263.5622177601 0.612E-03 0.8292238329 0.0240164665 1275.2287 + 7 -263.5623684967 0.538E-03 0.8312234984 0.0240125630 1395.8161 + 8 -263.5623404843 0.464E-03 0.8323925996 0.0239474016 1635.0279 + 9 -263.5626601550 0.524E-03 0.8347272262 0.0239930644 1742.8699 + 11 -263.5623873291 0.488E-03 0.8318801345 0.0239845293 1852.9219 + 12 -263.5628608935 0.658E-03 0.8351179987 0.0240590279 2006.7369 + 13 -263.5630312611 0.597E-03 0.8361694708 0.0240954702 2107.0479 + 14 -263.5637543875 0.921E-03 0.8407565704 0.0242225385 2255.3348 + 15 -263.5636561872 0.862E-03 0.8400003943 0.0242132340 2396.9468 + 16 -263.5635656162 0.811E-03 0.8394913891 0.0241924787 2400.3809 + 17 -263.5634290991 0.773E-03 0.8389656133 0.0241617225 2474.4682 + 18 -263.5631675652 0.775E-03 0.8375978319 0.0241047566 2608.4690 + 19 -263.5629403465 0.768E-03 0.8357738569 0.0240691039 2735.1621 + 20 -263.5631933426 0.772E-03 0.8387062903 0.0240884327 2865.5774 + 21 -263.5631641736 0.768E-03 0.8385900958 0.0240642612 2919.7178 + 22 -263.5630300073 0.744E-03 0.8376127420 0.0240450997 3082.3714 + 24 -263.5633917495 0.816E-03 0.8392535511 0.0241211066 3165.9616 + 25 -263.5631728182 0.813E-03 0.8378605192 0.0240788150 3275.9520 + 26 -263.5629083966 0.825E-03 0.8363944188 0.0240339645 3277.1729 + 27 -263.5631266064 0.824E-03 0.8377644673 0.0240732459 3438.1800 + 28 -263.5631285274 0.794E-03 0.8379546991 0.0240729369 3610.2253 + 29 -263.5630638056 0.772E-03 0.8366548673 0.0240914465 3692.6174 + 30 -263.5630861866 0.746E-03 0.8369092665 0.0240933523 3788.8609 + 31 -263.5629448564 0.735E-03 0.8362518611 0.0240665692 3894.6039 + 32 -263.5628880063 0.714E-03 0.8355345157 0.0240646135 4085.4660 + 33 -263.5629851380 0.698E-03 0.8360014618 0.0240813570 4087.4887 + 34 -263.5628415888 0.693E-03 0.8350653937 0.0240620046 4233.4472 + 35 -263.5628666332 0.673E-03 0.8352586465 0.0240663428 4356.2800 + 36 -263.5628874930 0.654E-03 0.8351759314 0.0240775698 4444.7299 + 37 -263.5629515419 0.608E-03 0.8354215593 0.0240892298 4448.3099 + 38 -263.5629689710 0.592E-03 0.8350247935 0.0241063690 4480.5699 + 39 -263.5631259257 0.598E-03 0.8361218270 0.0241302909 4528.0954 + 40 -263.5631169950 0.583E-03 0.8357113936 0.0241374970 4601.2366 + 41 -263.5631696554 0.571E-03 0.8358738210 0.0241504613 4739.5619 + 42 -263.5631541957 0.557E-03 0.8356824826 0.0241513983 4861.8020 + 43 -263.5631884798 0.545E-03 0.8360491605 0.0241527698 4971.4091 + 44 -263.5632903377 0.542E-03 0.8366221600 0.0241722806 4973.4159 + 45 -263.5632699341 0.530E-03 0.8359851544 0.0241816778 5136.9269 + 47 -263.5632330175 0.525E-03 0.8358228983 0.0241765095 5196.2729 + 48 -263.5633724034 0.533E-03 0.8366572481 0.0241996734 5227.3139 + 49 -263.5633471494 0.523E-03 0.8367802201 0.0241877117 5329.2899 + 50 -263.5633582419 0.512E-03 0.8369155371 0.0241885532 5406.3359 + 51 -263.5633726638 0.502E-03 0.8369547434 0.0241938256 5518.7000 + 52 -263.5634025496 0.493E-03 0.8375725072 0.0241862975 5568.1720 + 54 -263.5633157558 0.482E-03 0.8368197050 0.0241779764 5710.1501 + 55 -263.5632787268 0.475E-03 0.8366387921 0.0241708484 5732.2541 + 57 -263.5632727055 0.478E-03 0.8363964012 0.0241735058 5754.6819 + 58 -263.5632488479 0.470E-03 0.8361778021 0.0241725716 5854.6439 + 59 -263.5632890942 0.464E-03 0.8365081403 0.0241785360 5886.8218 + 60 -263.5633101654 0.457E-03 0.8366183095 0.0241820749 5914.9839 + 61 -263.5633271251 0.450E-03 0.8367409391 0.0241850436 5954.1810 + 62 -263.5633469874 0.443E-03 0.8366175609 0.0241949591 6055.9799 + 63 -263.5633764225 0.437E-03 0.8364250562 0.0242092108 6138.0309 + 67 -263.5632924300 0.413E-03 0.8355901789 0.0242014076 6192.2669 + 68 -263.5632515671 0.409E-03 0.8354020643 0.0241917652 6275.0619 + 69 -263.5632774731 0.404E-03 0.8356107384 0.0241949693 6326.4597 + 70 -263.5633120318 0.400E-03 0.8357330824 0.0242031396 6347.4391 + 71 -263.5633354963 0.395E-03 0.8357486118 0.0242088307 6449.2764 + 72 -263.5633719853 0.391E-03 0.8361684979 0.0242117920 6497.0849 + 73 -263.5634202937 0.389E-03 0.8366251143 0.0242155635 6503.5709 + 74 -263.5633807614 0.385E-03 0.8363128631 0.0242097684 6606.6172 + 75 -263.5633940972 0.380E-03 0.8364258759 0.0242118118 6626.8711 + 76 -263.5635440422 0.367E-03 0.8374335094 0.0242318125 6665.2613 + 77 -263.5635577172 0.363E-03 0.8376017023 0.0242320358 6726.0720 + 78 -263.5635062066 0.362E-03 0.8371696697 0.0242266876 6879.4962 + 80 -263.5635150828 0.354E-03 0.8372903228 0.0242278105 6993.6549 + 81 -263.5635181781 0.350E-03 0.8375145282 0.0242236142 7020.5437 + 82 -263.5634510560 0.352E-03 0.8370667284 0.0242139984 7055.2139 + 83 -263.5634486776 0.348E-03 0.8368230034 0.0242200075 7062.9359 + 84 -263.5635109392 0.349E-03 0.8372143804 0.0242324066 7146.7381 + 85 -263.5635195914 0.345E-03 0.8373699348 0.0242331200 7185.7122 + 86 -263.5635786426 0.346E-03 0.8376247417 0.0242457086 7261.1284 + 87 -263.5635624394 0.344E-03 0.8377523058 0.0242363605 7263.4140 + 88 -263.5635927748 0.342E-03 0.8380496334 0.0242381514 7279.5249 + 89 -263.5636148940 0.339E-03 0.8382815369 0.0242395703 7400.5960 + 91 -263.5636643834 0.339E-03 0.8387944400 0.0242436719 7486.6269 + 92 -263.5636615868 0.336E-03 0.8387117875 0.0242439289 7555.5089 + 93 -263.5636628296 0.332E-03 0.8387054582 0.0242463444 7634.9984 + 96 -263.5636567675 0.325E-03 0.8386719316 0.0242457266 7689.0211 + 97 -263.5636649319 0.322E-03 0.8387703583 0.0242455262 7790.4289 + 98 -263.5636957783 0.318E-03 0.8388055655 0.0242560266 7802.8620 + 100 -263.5637260295 0.312E-03 0.8388511318 0.0242640790 7900.3066 + 103 -263.5637691037 0.304E-03 0.8391327715 0.0242723586 7977.8760 + 104 -263.5637586746 0.301E-03 0.8388794278 0.0242743047 8089.6879 + 105 -263.5637191638 0.301E-03 0.8384601079 0.0242713491 8205.8720 + 109 -263.5637698421 0.291E-03 0.8388098644 0.0242778920 8225.7591 + 110 -263.5637125240 0.285E-03 0.8384817503 0.0242678688 8299.6894 + 111 -263.5636621424 0.287E-03 0.8380369636 0.0242619031 8328.7654 + 113 -263.5637220993 0.288E-03 0.8383707138 0.0242730947 8514.5679 + 116 -263.5636738422 0.285E-03 0.8381982866 0.0242637621 8527.0125 + 117 -263.5636843966 0.282E-03 0.8383175663 0.0242640166 8544.5570 + 118 -263.5636203491 0.287E-03 0.8379301086 0.0242528311 8556.2502 + 119 -263.5636372159 0.285E-03 0.8380192644 0.0242554066 8559.4599 + 120 -263.5635799104 0.289E-03 0.8375527916 0.0242481378 8730.7396 + 122 -263.5635282312 0.290E-03 0.8373533946 0.0242347427 8764.5370 + 123 -263.5635462610 0.288E-03 0.8373895468 0.0242388564 8818.2719 + 124 -263.5634400585 0.282E-03 0.8366224324 0.0242236897 8961.0299 + 125 -263.5634605842 0.281E-03 0.8366995934 0.0242288101 8976.5469 + 126 -263.5634591404 0.278E-03 0.8366808231 0.0242292197 9033.4155 + 127 -263.5634675072 0.276E-03 0.8366578149 0.0242318604 9060.9099 + 128 -263.5634590195 0.274E-03 0.8365719968 0.0242305924 9078.9374 + 129 -263.5634622686 0.272E-03 0.8366660884 0.0242285365 9122.6089 + 130 -263.5634824799 0.271E-03 0.8367865955 0.0242315411 9145.3265 + 131 -263.5634852557 0.269E-03 0.8366883485 0.0242345381 9213.3497 + 134 -263.5634894753 0.262E-03 0.8367428531 0.0242346163 9239.2626 + 135 -263.5634566048 0.262E-03 0.8366121501 0.0242279882 9261.3336 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.303452 GB ] [ VIRT MEM : 16.178493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26465.453761 s ] [ CPU TIME: 1854325.577865 s ] <<<<< .. + +* Number of generators 6445766 + +.. >>>>> [ RES MEM : 11.303452 GB ] [ VIRT MEM : 16.178493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26465.478640 s ] [ CPU TIME: 1854325.592034 s ] <<<<< .. + +* Number of selectors 6445766 +* Number of comb teeth 100 +* pt2_n_tasks_max 645 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 10485759 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42642386 +# PT2 -0.13703275 0.00026189 +# rPT2 -0.13379126 0.00025569 +# +# E+PT2 -263.56345660 0.00026189 +# E+rPT2 -263.56021511 0.00025569 +# ============ ============================= + + N_det = 10485759 + N_states = 1 + + * State 1 + < S^2 > = 4.992195159577136E-003 + E = -263.426423855604 + Variance = 0.836612150109633 + PT norm = 0.155653423496831 + PT2 = -0.137032749188923 + rPT2 = -0.133791256206106 + E+PT2 = -263.563456604793 +/- 2.618893699339083E-004 + E+rPT2 = -263.560215111810 +/- 2.556944088027937E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044377177 + Ven = -1031.96822519688 + Vee = 296.423537078642 + Vecp = 0.000000000000000E+000 + T = 263.036219885461 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1334 -263.29958489 + -0.1344 -263.58874008 + -0.1354 -263.60571508 + -0.1379 -263.59338581 + -0.1419 -263.60225980 + -0.1529 -263.61317647 + -0.1885 -263.59890613 + =========== =================== + +Wall time: 7:21:37 + diff --git a/pyrazine/cc-pvdz/pyrazine.natorb.out b/pyrazine/cc-pvdz/pyrazine.natorb.out index 1b39d39..5ad33f7 100644 --- a/pyrazine/cc-pvdz/pyrazine.natorb.out +++ b/pyrazine/cc-pvdz/pyrazine.natorb.out @@ -1,4 +1,4 @@ -Date: 10/11/2020 10:00:00 +Date: 10/11/2020 17:22:01 =============== Quantum Package =============== @@ -12,52 +12,52 @@ EZFIO Dir : pyrazine Task server running : tcp://172.28.1.81:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. -.. >>>>> [ RES MEM : 0.009026 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.024163 s ] [ CPU TIME: 0.021977 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.009022 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.029638 s ] [ CPU TIME: 0.021655 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. -.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.026085 s ] [ CPU TIME: 0.022702 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070176 s ] [ CPU TIME: 0.022369 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.027913 s ] [ CPU TIME: 0.023511 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.111955 s ] [ CPU TIME: 0.023242 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.028560 s ] [ CPU TIME: 0.023970 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.112539 s ] [ CPU TIME: 0.023651 s ] <<<<< .. * mo_num 104 Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. -.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.068452 s ] [ CPU TIME: 0.977965 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.240342 s ] [ CPU TIME: 3.762771 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.071998 s ] [ CPU TIME: 1.169750 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.257524 s ] [ CPU TIME: 4.820290 s ] <<<<< .. Read mo_coef * mo_label Canonical -* Number of determinants 2491 -* Dimension of the psi arrays 100000 +* Number of determinants 10485759 +* Dimension of the psi arrays 10485759 * N_int 2 Read psi_det -* Number of unique beta determinants 1246 -* Number of unique alpha determinants 1246 - Read psi_coef 2491 10 +* Number of unique beta determinants 1526523 +* Number of unique alpha determinants 1519235 + Read psi_coef 10485759 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. -.. >>>>> [ RES MEM : 0.130772 GB ] [ VIRT MEM : 5.037514 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.253950 s ] [ CPU TIME: 9.882998 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.218361 GB ] [ VIRT MEM : 7.149517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.484931 s ] [ CPU TIME: 3364.987613 s ] <<<<< .. * Number of active MOs 98 * Number of core MOs 6 @@ -102,8 +102,8 @@ Task server running : tcp://172.28.1.81:41279 97 98 99 100 101 102 103 104 -.. >>>>> [ RES MEM : 0.131035 GB ] [ VIRT MEM : 5.037514 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.258221 s ] [ CPU TIME: 10.174487 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.218517 GB ] [ VIRT MEM : 7.149517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.489969 s ] [ CPU TIME: 3365.346274 s ] <<<<< .. MOs are now **Natural** @@ -119,115 +119,115 @@ Eigenvalues 4 2.0000000000 8.0000000000 5 2.0000000000 10.0000000000 6 2.0000000000 12.0000000000 - 7 1.9998668727 13.9998668727 - 8 1.9997377706 15.9996046433 - 9 1.9996483759 17.9992530192 - 10 1.9991955211 19.9984485403 - 11 1.9990318860 21.9974804263 - 12 1.9981612727 23.9956416991 - 13 1.9971696396 25.9928113387 - 14 1.9965532169 27.9893645556 - 15 1.9952675211 29.9846320767 - 16 1.9931727281 31.9778048048 - 17 1.9047773962 33.8825822010 - 18 1.9026660647 35.7852482657 - 19 1.8110254222 37.5962736879 - 20 1.7910796850 39.3873533729 - 21 1.7126466271 41.1000000000 - 22 0.4632066606 41.5632066606 - 23 0.2892361204 41.8524427810 - 24 0.0971942929 41.9496370739 - 25 0.0265287669 41.9761658408 - 26 0.0043073294 41.9804731702 - 27 0.0032706023 41.9837437725 - 28 0.0028310713 41.9865748438 - 29 0.0026854259 41.9892602697 - 30 0.0025720359 41.9918323056 - 31 0.0014066285 41.9932389342 - 32 0.0010884585 41.9943273926 - 33 0.0007111660 41.9950385586 - 34 0.0006821920 41.9957207506 - 35 0.0006337582 41.9963545088 - 36 0.0004926786 41.9968471874 - 37 0.0004853055 41.9973324929 - 38 0.0003592162 41.9976917092 - 39 0.0002911296 41.9979828388 - 40 0.0002576096 41.9982404484 - 41 0.0002395536 41.9984800019 - 42 0.0002364950 41.9987164969 - 43 0.0001877190 41.9989042159 - 44 0.0001843062 41.9990885221 - 45 0.0001132690 41.9992017911 - 46 0.0001006115 41.9993024027 - 47 0.0000732145 41.9993756172 - 48 0.0000672042 41.9994428213 - 49 0.0000592288 41.9995020501 - 50 0.0000514603 41.9995535105 - 51 0.0000497113 41.9996032218 - 52 0.0000457631 41.9996489849 - 53 0.0000420911 41.9996910760 - 54 0.0000371472 41.9997282232 - 55 0.0000348626 41.9997630859 - 56 0.0000330568 41.9997961427 - 57 0.0000278013 41.9998239439 - 58 0.0000218102 41.9998457541 - 59 0.0000175434 41.9998632975 - 60 0.0000166300 41.9998799275 - 61 0.0000154638 41.9998953914 - 62 0.0000137840 41.9999091753 - 63 0.0000127350 41.9999219103 - 64 0.0000099771 41.9999318875 - 65 0.0000088295 41.9999407169 - 66 0.0000082909 41.9999490078 - 67 0.0000081823 41.9999571901 - 68 0.0000064072 41.9999635973 - 69 0.0000057641 41.9999693614 - 70 0.0000044850 41.9999738464 - 71 0.0000036061 41.9999774525 - 72 0.0000034233 41.9999808758 - 73 0.0000029161 41.9999837919 - 74 0.0000024759 41.9999862678 - 75 0.0000024514 41.9999887192 - 76 0.0000023724 41.9999910916 - 77 0.0000020084 41.9999931000 - 78 0.0000011796 41.9999942796 - 79 0.0000011505 41.9999954301 - 80 0.0000009171 41.9999963472 - 81 0.0000007989 41.9999971461 - 82 0.0000004918 41.9999976380 - 83 0.0000003357 41.9999979736 - 84 0.0000003309 41.9999983046 - 85 0.0000002483 41.9999985529 - 86 0.0000002322 41.9999987851 - 87 0.0000002122 41.9999989973 - 88 0.0000002063 41.9999992036 - 89 0.0000001438 41.9999993474 - 90 0.0000001251 41.9999994726 - 91 0.0000001165 41.9999995891 - 92 0.0000000946 41.9999996836 - 93 0.0000000760 41.9999997596 - 94 0.0000000476 41.9999998071 - 95 0.0000000453 41.9999998524 - 96 0.0000000451 41.9999998975 - 97 0.0000000320 41.9999999295 - 98 0.0000000295 41.9999999590 - 99 0.0000000210 41.9999999800 - 100 0.0000000107 41.9999999907 - 101 0.0000000069 41.9999999976 - 102 0.0000000022 41.9999999998 - 103 0.0000000002 42.0000000000 - 104 0.0000000000 42.0000000000 + 7 1.9889255497 13.9889255497 + 8 1.9872885062 15.9762140558 + 9 1.9857712708 17.9619853267 + 10 1.9825409442 19.9445262708 + 11 1.9820333095 21.9265595803 + 12 1.9809818075 23.9075413878 + 13 1.9791244842 25.8866658721 + 14 1.9774780983 27.8641439704 + 15 1.9767398374 29.8408838078 + 16 1.9746858129 31.8155696207 + 17 1.9738658549 33.7894354756 + 18 1.9728633417 35.7622988172 + 19 1.9684038213 37.7307026385 + 20 1.9330679872 39.6637706257 + 21 1.9280383033 41.5918089290 + 22 0.0697100547 41.6615189837 + 23 0.0514441935 41.7129631771 + 24 0.0223816385 41.7353448157 + 25 0.0172162088 41.7525610245 + 26 0.0168477113 41.7694087358 + 27 0.0161103261 41.7855190619 + 28 0.0142539271 41.7997729890 + 29 0.0138453295 41.8136183185 + 30 0.0125359377 41.8261542562 + 31 0.0106649414 41.8368191976 + 32 0.0106366381 41.8474558357 + 33 0.0098715990 41.8573274347 + 34 0.0092604658 41.8665879005 + 35 0.0071538553 41.8737417558 + 36 0.0070601782 41.8808019339 + 37 0.0061121205 41.8869140544 + 38 0.0060979899 41.8930120443 + 39 0.0050672956 41.8980793399 + 40 0.0048572117 41.9029365516 + 41 0.0048238748 41.9077604263 + 42 0.0047886367 41.9125490630 + 43 0.0046008161 41.9171498791 + 44 0.0045806264 41.9217305055 + 45 0.0044077075 41.9261382130 + 46 0.0042949122 41.9304331252 + 47 0.0040567109 41.9344898361 + 48 0.0040121704 41.9385020065 + 49 0.0036568337 41.9421588402 + 50 0.0035548625 41.9457137027 + 51 0.0035294396 41.9492431424 + 52 0.0035225265 41.9527656688 + 53 0.0030995915 41.9558652604 + 54 0.0025600020 41.9584252624 + 55 0.0025168143 41.9609420767 + 56 0.0024392726 41.9633813493 + 57 0.0020482614 41.9654296108 + 58 0.0020456632 41.9674752739 + 59 0.0020205704 41.9694958443 + 60 0.0019398569 41.9714357012 + 61 0.0018474368 41.9732831380 + 62 0.0017644916 41.9750476296 + 63 0.0015687677 41.9766163972 + 64 0.0015352454 41.9781516427 + 65 0.0015032824 41.9796549251 + 66 0.0011832934 41.9808382185 + 67 0.0011716988 41.9820099173 + 68 0.0011207110 41.9831306282 + 69 0.0011127579 41.9842433862 + 70 0.0010245519 41.9852679380 + 71 0.0009951540 41.9862630921 + 72 0.0009882046 41.9872512967 + 73 0.0008969245 41.9881482212 + 74 0.0008706636 41.9890188848 + 75 0.0008424038 41.9898612886 + 76 0.0007330267 41.9905943153 + 77 0.0007031763 41.9912974916 + 78 0.0006951514 41.9919926430 + 79 0.0006825420 41.9926751851 + 80 0.0005904575 41.9932656426 + 81 0.0005676675 41.9938333101 + 82 0.0005666654 41.9943999754 + 83 0.0004960611 41.9948960365 + 84 0.0004959916 41.9953920281 + 85 0.0004818933 41.9958739214 + 86 0.0004354057 41.9963093271 + 87 0.0003924062 41.9967017333 + 88 0.0003745772 41.9970763104 + 89 0.0003226973 41.9973990077 + 90 0.0003217868 41.9977207945 + 91 0.0003216514 41.9980424459 + 92 0.0003204347 41.9983628806 + 93 0.0002561549 41.9986190355 + 94 0.0002061520 41.9988251874 + 95 0.0001611128 41.9989863002 + 96 0.0001591836 41.9991454838 + 97 0.0001574090 41.9993028928 + 98 0.0001237386 41.9994266315 + 99 0.0001123962 41.9995390277 + 100 0.0001106522 41.9996496799 + 101 0.0001097501 41.9997594300 + 102 0.0000894713 41.9998489014 + 103 0.0000864565 41.9999353579 + 104 0.0000646421 42.0000000000 ======== ================ ================ -.. >>>>> [ RES MEM : 0.137821 GB ] [ VIRT MEM : 5.127689 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.281164 s ] [ CPU TIME: 11.746879 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.222218 GB ] [ VIRT MEM : 7.239693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.519203 s ] [ CPU TIME: 3367.417558 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. -.. >>>>> [ RES MEM : 0.137821 GB ] [ VIRT MEM : 5.127689 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.282166 s ] [ CPU TIME: 11.815552 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.222218 GB ] [ VIRT MEM : 7.239693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.520223 s ] [ CPU TIME: 3367.490506 s ] <<<<< .. * Saved determinants 1 -Wall time: 0:00:11 +Wall time: 0:02:20 diff --git a/pyrazine/cc-pvdz/pyrazine.nofci.out b/pyrazine/cc-pvdz/pyrazine.nofci.out index 80a7437..ce787bc 100644 --- a/pyrazine/cc-pvdz/pyrazine.nofci.out +++ b/pyrazine/cc-pvdz/pyrazine.nofci.out @@ -1,4 +1,4 @@ -Date: 04/11/2020 20:52:28 +Date: 10/11/2020 17:24:22 =============== Quantum Package =============== @@ -9,80 +9,80 @@ Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : pyrazine -Task server running : tcp://172.28.0.244:41279 +Task server running : tcp://172.28.1.81:41279 * mo_num 104 .. >>>>> [ IO READ: mo_class ] <<<<< .. -.. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.001174 s ] [ CPU TIME: 0.163696 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.010872 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000968 s ] [ CPU TIME: 0.214749 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. -.. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.009882 s ] [ CPU TIME: 0.711652 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.010872 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.021917 s ] [ CPU TIME: 1.594649 s ] <<<<< .. * N_int 2 MO map initialized: 14908530 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. -.. >>>>> [ RES MEM : 0.011074 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.035519 s ] [ CPU TIME: 2.354742 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.011078 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.050977 s ] [ CPU TIME: 3.509015 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.011074 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.037712 s ] [ CPU TIME: 2.495433 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.011078 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053231 s ] [ CPU TIME: 3.659125 s ] <<<<< .. AO map initialized : 18638565 .. >>>>> [ IO READ: ao_power ] <<<<< .. -.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.042454 s ] [ CPU TIME: 2.788162 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.011421 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.062575 s ] [ CPU TIME: 4.269202 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.011463 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.045881 s ] [ CPU TIME: 3.005349 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.011452 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.079824 s ] [ CPU TIME: 5.419173 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. -.. >>>>> [ RES MEM : 0.011494 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.051011 s ] [ CPU TIME: 3.305721 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.011482 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.150971 s ] [ CPU TIME: 10.343011 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. -.. >>>>> [ RES MEM : 0.011547 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.054883 s ] [ CPU TIME: 3.532373 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.011528 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.169897 s ] [ CPU TIME: 11.651596 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. -.. >>>>> [ RES MEM : 0.011715 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.058310 s ] [ CPU TIME: 3.753145 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.011696 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.173525 s ] [ CPU TIME: 11.900224 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. -.. >>>>> [ RES MEM : 0.011715 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.059623 s ] [ CPU TIME: 3.840092 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.011696 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.174671 s ] [ CPU TIME: 11.981857 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.013191 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.176133 s ] [ CPU TIME: 10.271755 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.013165 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.277646 s ] [ CPU TIME: 15.875591 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. -.. >>>>> [ RES MEM : 0.013332 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.190508 s ] [ CPU TIME: 11.180585 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.013336 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.290916 s ] [ CPU TIME: 16.782273 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. -.. >>>>> [ RES MEM : 0.013359 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.193215 s ] [ CPU TIME: 11.356385 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.013355 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.324551 s ] [ CPU TIME: 19.098279 s ] <<<<< .. -.. >>>>> [ RES MEM : 0.013371 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.206199 s ] [ CPU TIME: 12.199102 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.013367 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.327341 s ] [ CPU TIME: 19.291154 s ] <<<<< .. Nuclear Coordinates (Angstroms) @@ -107,8 +107,8 @@ H 1.000000 0.000000 -2.057184 -1.244806 AO integrals provided: Size of AO map : 112.418842315674 MB Number of AO integrals : 9711827 - cpu time : 355.774475000000 s - wall time : 5.72069716453552 s ( x 62.1907548621106 ) + cpu time : 367.601832000000 s + wall time : 5.96058297157288 s ( x 61.6721273327057 ) AO -> MO integrals transformation --------------------------------- @@ -116,163 +116,163 @@ H 1.000000 0.000000 -2.057184 -1.244806 Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. -.. >>>>> [ RES MEM : 0.128906 GB ] [ VIRT MEM : 5.190487 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 5.805660 s ] [ CPU TIME: 360.053689 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.128460 GB ] [ VIRT MEM : 5.188538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.538123 s ] [ CPU TIME: 393.625421 s ] <<<<< .. Buffers : 39.22267 MB / core - 53.63636 % in 5.89226698875427 s 282.443824768066 MB + 30.00000 % in 5.61960697174072 s 284.368663787842 MB Molecular integrals provided: - Size of MO map 282.469306945801 MB - Number of MO integrals: 14908530 - cpu time : 482.137917000000 s - wall time : 8.29096603393555 s ( x 58.1522002413920 ) + Size of MO map 284.368721008301 MB + Number of MO integrals: 14908417 + cpu time : 481.694488000000 s + wall time : 8.53944492340088 s ( x 56.4081731682582 ) .. >>>>> [ IO READ: n_states ] <<<<< .. -.. >>>>> [ RES MEM : 0.914364 GB ] [ VIRT MEM : 6.083591 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.084156 s ] [ CPU TIME: 842.635413 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.867691 GB ] [ VIRT MEM : 5.997581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.691095 s ] [ CPU TIME: 862.377458 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. -.. >>>>> [ RES MEM : 0.914364 GB ] [ VIRT MEM : 6.083591 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.085871 s ] [ CPU TIME: 842.755838 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.867691 GB ] [ VIRT MEM : 5.997581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.692749 s ] [ CPU TIME: 862.490150 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 Read psi_coef 1 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.915138 GB ] [ VIRT MEM : 6.083591 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.119983 s ] [ CPU TIME: 845.140484 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.868477 GB ] [ VIRT MEM : 5.997581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.745611 s ] [ CPU TIME: 866.105294 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.915138 GB ] [ VIRT MEM : 6.083591 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.120770 s ] [ CPU TIME: 845.196289 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.868477 GB ] [ VIRT MEM : 5.997581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.746381 s ] [ CPU TIME: 866.158819 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. -.. >>>>> [ RES MEM : 0.918156 GB ] [ VIRT MEM : 6.086578 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.141713 s ] [ CPU TIME: 846.678164 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.871494 GB ] [ VIRT MEM : 6.000568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.778946 s ] [ CPU TIME: 868.398881 s ] <<<<< .. -.. >>>>> [ RES MEM : 0.918228 GB ] [ VIRT MEM : 6.086578 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.187479 s ] [ CPU TIME: 849.879075 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.871567 GB ] [ VIRT MEM : 6.000568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.900107 s ] [ CPU TIME: 876.656833 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. -.. >>>>> [ RES MEM : 0.918228 GB ] [ VIRT MEM : 6.086578 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.188230 s ] [ CPU TIME: 849.932086 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.871567 GB ] [ VIRT MEM : 6.000568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.900872 s ] [ CPU TIME: 876.709310 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. -.. >>>>> [ RES MEM : 0.918228 GB ] [ VIRT MEM : 6.089565 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.189686 s ] [ CPU TIME: 850.026043 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.871567 GB ] [ VIRT MEM : 6.003555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.902144 s ] [ CPU TIME: 876.796379 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. -.. >>>>> [ RES MEM : 0.933754 GB ] [ VIRT MEM : 6.101295 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.192711 s ] [ CPU TIME: 850.237376 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.893280 GB ] [ VIRT MEM : 6.027016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.905726 s ] [ CPU TIME: 877.038283 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. -.. >>>>> [ RES MEM : 0.933754 GB ] [ VIRT MEM : 6.101295 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.193587 s ] [ CPU TIME: 850.298322 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.893280 GB ] [ VIRT MEM : 6.027016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.906466 s ] [ CPU TIME: 877.089223 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. -.. >>>>> [ RES MEM : 0.933754 GB ] [ VIRT MEM : 6.101295 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.223961 s ] [ CPU TIME: 852.419073 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.893280 GB ] [ VIRT MEM : 6.027016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.914333 s ] [ CPU TIME: 877.623337 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. -.. >>>>> [ RES MEM : 0.933754 GB ] [ VIRT MEM : 6.101295 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.224714 s ] [ CPU TIME: 852.472370 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.893280 GB ] [ VIRT MEM : 6.027016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.915076 s ] [ CPU TIME: 877.674180 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. -.. >>>>> [ RES MEM : 1.940578 GB ] [ VIRT MEM : 7.993881 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.892934 s ] [ CPU TIME: 890.819329 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.898705 GB ] [ VIRT MEM : 7.919601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.590475 s ] [ CPU TIME: 916.178572 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. -.. >>>>> [ RES MEM : 1.940578 GB ] [ VIRT MEM : 7.993881 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.913834 s ] [ CPU TIME: 891.320168 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.898705 GB ] [ VIRT MEM : 7.919601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.653270 s ] [ CPU TIME: 917.454772 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. -.. >>>>> [ RES MEM : 1.943260 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.937890 s ] [ CPU TIME: 892.318910 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.900856 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.669597 s ] [ CPU TIME: 918.497670 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. -.. >>>>> [ RES MEM : 1.943260 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.938663 s ] [ CPU TIME: 892.372467 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.900856 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.670378 s ] [ CPU TIME: 918.552056 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. -.. >>>>> [ RES MEM : 1.943493 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.949062 s ] [ CPU TIME: 893.050253 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.902012 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.682457 s ] [ CPU TIME: 918.897104 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. -.. >>>>> [ RES MEM : 1.943493 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.966621 s ] [ CPU TIME: 894.242035 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.902012 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.687750 s ] [ CPU TIME: 919.256735 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. -.. >>>>> [ RES MEM : 1.943676 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.972641 s ] [ CPU TIME: 894.654362 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.902191 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.694295 s ] [ CPU TIME: 919.706083 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. -.. >>>>> [ RES MEM : 1.943676 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.973405 s ] [ CPU TIME: 894.707303 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.902191 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.695061 s ] [ CPU TIME: 919.758563 s ] <<<<< .. -.. >>>>> [ RES MEM : 1.943676 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.974664 s ] [ CPU TIME: 894.792816 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.902191 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.706729 s ] [ CPU TIME: 920.550324 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. -.. >>>>> [ RES MEM : 1.943676 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.975443 s ] [ CPU TIME: 894.846672 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.902191 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.707510 s ] [ CPU TIME: 920.604107 s ] <<<<< .. -.. >>>>> [ RES MEM : 1.943676 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.975800 s ] [ CPU TIME: 894.871017 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.902191 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.707864 s ] [ CPU TIME: 920.628224 s ] <<<<< .. * Nuclear repulsion energy 209.0820443771775 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. -.. >>>>> [ RES MEM : 1.943676 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.977099 s ] [ CPU TIME: 894.959501 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.902191 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.708932 s ] [ CPU TIME: 920.701068 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. -.. >>>>> [ RES MEM : 1.948788 GB ] [ VIRT MEM : 8.066998 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.985890 s ] [ CPU TIME: 895.562858 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.907303 GB ] [ VIRT MEM : 7.988808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.738762 s ] [ CPU TIME: 922.736150 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. -.. >>>>> [ RES MEM : 1.948788 GB ] [ VIRT MEM : 8.066998 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.986660 s ] [ CPU TIME: 895.616155 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.907303 GB ] [ VIRT MEM : 7.988808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.739539 s ] [ CPU TIME: 922.790636 s ] <<<<< .. * Target maximum memory (GB) 2000 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. -.. >>>>> [ RES MEM : 1.948788 GB ] [ VIRT MEM : 8.066998 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.987642 s ] [ CPU TIME: 895.684191 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.907303 GB ] [ VIRT MEM : 7.988808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.740529 s ] [ CPU TIME: 922.859466 s ] <<<<< .. Diagonalization of H using Lapack -.. >>>>> [ RES MEM : 1.949265 GB ] [ VIRT MEM : 8.066998 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14.999554 s ] [ CPU TIME: 896.500759 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.908001 GB ] [ VIRT MEM : 7.988808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.758026 s ] [ CPU TIME: 924.096963 s ] <<<<< .. -* Energy of state 1 -262.2839919526481 +* Energy of state 1 -262.7012535914697 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- @@ -280,36 +280,36 @@ H 1.000000 0.000000 -2.057184 -1.244806 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: weight_selection ] <<<<< .. -.. >>>>> [ RES MEM : 1.949604 GB ] [ VIRT MEM : 8.071751 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 15.090191 s ] [ CPU TIME: 902.921963 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.908108 GB ] [ VIRT MEM : 7.995056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.013962 s ] [ CPU TIME: 942.209340 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. -.. >>>>> [ RES MEM : 1.949604 GB ] [ VIRT MEM : 8.071751 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 15.091050 s ] [ CPU TIME: 902.983595 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.908108 GB ] [ VIRT MEM : 7.995056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.014809 s ] [ CPU TIME: 942.269403 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. -.. >>>>> [ RES MEM : 1.949818 GB ] [ VIRT MEM : 8.074738 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 15.092244 s ] [ CPU TIME: 903.062057 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.908295 GB ] [ VIRT MEM : 8.001953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.016965 s ] [ CPU TIME: 942.419211 s ] <<<<< .. -.. >>>>> [ RES MEM : 1.949818 GB ] [ VIRT MEM : 8.074738 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 15.092605 s ] [ CPU TIME: 903.088365 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.908295 GB ] [ VIRT MEM : 8.001953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.017419 s ] [ CPU TIME: 942.451732 s ] <<<<< .. * Number of generators 1 -.. >>>>> [ RES MEM : 1.949818 GB ] [ VIRT MEM : 8.074738 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 15.092982 s ] [ CPU TIME: 903.115093 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.908295 GB ] [ VIRT MEM : 8.001953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.017799 s ] [ CPU TIME: 942.478417 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 6 * pt2_n_tasks_max 1 -* PT2 Energy denominator -262.2839919526481 +* PT2 Energy denominator -262.7012535914697 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of virtual MOs 0 * Number of active MOs 98 @@ -334,36 +334,36 @@ H 1.000000 0.000000 -2.057184 -1.244806 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. -.. >>>>> [ RES MEM : 1.951809 GB ] [ VIRT MEM : 8.085461 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 15.130213 s ] [ CPU TIME: 905.061064 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.910892 GB ] [ VIRT MEM : 8.009689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.068058 s ] [ CPU TIME: 945.254963 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. -.. >>>>> [ RES MEM : 1.952053 GB ] [ VIRT MEM : 8.085461 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 15.955476 s ] [ CPU TIME: 918.260118 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.911140 GB ] [ VIRT MEM : 8.009689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.220042 s ] [ CPU TIME: 957.847442 s ] <<<<< .. -.. >>>>> [ RES MEM : 1.952251 GB ] [ VIRT MEM : 8.085461 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 15.962494 s ] [ CPU TIME: 918.732471 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.911304 GB ] [ VIRT MEM : 8.009689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.227736 s ] [ CPU TIME: 958.363646 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 5 -* Number of unique beta determinants 3 +* Number of unique beta determinants 4 * Number of unique alpha determinants 4 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.952293 GB ] [ VIRT MEM : 8.085468 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 16.005127 s ] [ CPU TIME: 921.668146 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.911362 GB ] [ VIRT MEM : 8.009697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.643419 s ] [ CPU TIME: 980.173874 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio -0.9516824308166178E-02 +* Correlation ratio -0.2484768508981107E-02 Summary at N_det = 5 ----------------------------------- @@ -371,12 +371,12 @@ Summary at N_det = 5 # ============ ============================= State 1 # ============ ============================= -# E -262.28399195 -# PT2 -1.41363427 0.00000000 -# rPT2 -0.57949856 0.00000000 +# E -262.70125359 +# PT2 -1.10764306 0.00000000 +# rPT2 -0.70900776 0.00000000 # -# E+PT2 -263.69762622 0.00000000 -# E+rPT2 -262.86349052 0.00000000 +# E+PT2 -263.80889665 0.00000000 +# E+rPT2 -263.41026135 0.00000000 # ============ ============================= N_det = 5 @@ -384,19 +384,19 @@ Summary at N_det = 5 * State 1 < S^2 > = 0.000000000000000E+000 - E = -262.283991952648 - Variance = 2.89416348949043 - PT norm = 1.19975390727285 - PT2 = -1.41363426744866 - rPT2 = -0.579498564455059 - E+PT2 = -263.697626220097 +/- 0.000000000000000E+000 - E+rPT2 = -262.863490517103 +/- 0.000000000000000E+000 + E = -262.701253591470 + Variance = 2.76635723217866 + PT norm = 0.749829264914353 + PT2 = -1.10764306024328 + rPT2 = -0.709007755728138 + E+PT2 = -263.808896651713 +/- 0.000000000000000E+000 + E+rPT2 = -263.410261347198 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. -.. >>>>> [ RES MEM : 1.952293 GB ] [ VIRT MEM : 8.085468 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 16.007109 s ] [ CPU TIME: 921.806275 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.911362 GB ] [ VIRT MEM : 8.009697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.645762 s ] [ CPU TIME: 980.339897 s ] <<<<< .. Energy components ================= @@ -411,62 +411,62 @@ Summary at N_det = 5 --------- Vnn = 209.082044377177 - Ven = -1031.64807635304 - Vee = 297.693543302462 + Ven = -1031.87441034329 + Vee = 297.502476441634 Vecp = 0.000000000000000E+000 - T = 262.588496720755 + T = 262.588635933009 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. -.. >>>>> [ RES MEM : 1.952496 GB ] [ VIRT MEM : 8.085468 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 16.042699 s ] [ CPU TIME: 924.263182 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.914478 GB ] [ VIRT MEM : 8.056572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.715441 s ] [ CPU TIME: 985.261483 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. -.. >>>>> [ RES MEM : 1.952496 GB ] [ VIRT MEM : 8.085468 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 16.045879 s ] [ CPU TIME: 924.479267 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.914478 GB ] [ VIRT MEM : 8.056572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.755791 s ] [ CPU TIME: 988.073510 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. -.. >>>>> [ RES MEM : 1.952496 GB ] [ VIRT MEM : 8.085468 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 16.049136 s ] [ CPU TIME: 924.700040 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.914478 GB ] [ VIRT MEM : 8.056572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.781991 s ] [ CPU TIME: 989.896547 s ] <<<<< .. Diagonalization of H using Lapack -.. >>>>> [ RES MEM : 1.952732 GB ] [ VIRT MEM : 8.085468 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 16.088570 s ] [ CPU TIME: 927.439793 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.914871 GB ] [ VIRT MEM : 8.056572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.018664 s ] [ CPU TIME: 1006.544992 s ] <<<<< .. -* Energy of state 1 -262.4134213991212 -* S^2 of state 1 0.1524568422766622E-01 +* Energy of state 1 -262.7357748372463 +* S^2 of state 1 0.2797255600681289E-01 * Saved determinants 5 -------------------------------------------------------------------------------- -* Number of unique beta determinants 3 +* Number of unique beta determinants 4 * Number of unique alpha determinants 4 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.952904 GB ] [ VIRT MEM : 8.085468 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 16.164095 s ] [ CPU TIME: 932.728116 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.915043 GB ] [ VIRT MEM : 8.056572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.328407 s ] [ CPU TIME: 1028.376994 s ] <<<<< .. * Number of generators 5 -.. >>>>> [ RES MEM : 1.952904 GB ] [ VIRT MEM : 8.085468 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 16.164467 s ] [ CPU TIME: 932.754789 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.915043 GB ] [ VIRT MEM : 8.056572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.328790 s ] [ CPU TIME: 1028.404236 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 -* PT2 Energy denominator -262.4134213991212 +* PT2 Energy denominator -262.7357748372463 -.. >>>>> [ RES MEM : 1.956425 GB ] [ VIRT MEM : 8.088455 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 16.171429 s ] [ CPU TIME: 933.247470 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.918564 GB ] [ VIRT MEM : 8.056572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.335728 s ] [ CPU TIME: 1028.895400 s ] <<<<< .. * Number of generators 5 -.. >>>>> [ RES MEM : 1.956425 GB ] [ VIRT MEM : 8.088455 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 16.171808 s ] [ CPU TIME: 933.274409 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.918564 GB ] [ VIRT MEM : 8.056572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.336096 s ] [ CPU TIME: 1028.922004 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 @@ -478,19 +478,19 @@ Summary at N_det = 5 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 4 -263.4275382455 0.00 2.7009960537 0.4761154035 0.5534 + 4 -263.7539589539 0.00 2.7050345904 0.4523595956 0.5402 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.959652 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 16.744966 s ] [ CPU TIME: 949.747832 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.921825 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.898203 s ] [ CPU TIME: 1045.092717 s ] <<<<< .. * Number of generators 5 -.. >>>>> [ RES MEM : 1.959652 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 16.745330 s ] [ CPU TIME: 949.773745 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.921825 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.898579 s ] [ CPU TIME: 1045.118577 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 @@ -498,7 +498,7 @@ Summary at N_det = 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.1528593487301050 +* Correlation ratio 0.4464846526050768E-01 Summary at N_det = 5 ----------------------------------- @@ -506,26 +506,26 @@ Summary at N_det = 5 # ============ ============================= State 1 # ============ ============================= -# E -262.41342140 -# PT2 -1.01411685 0.00000000 -# rPT2 -0.68701732 0.00000000 +# E -262.73577484 +# PT2 -1.01818412 0.00000000 +# rPT2 -0.70105511 0.00000000 # -# E+PT2 -263.42753825 0.00000000 -# E+rPT2 -263.10043872 0.00000000 +# E+PT2 -263.75395895 0.00000000 +# E+rPT2 -263.43682995 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 - < S^2 > = 1.524568422766622E-002 - E = -262.413421399121 - Variance = 2.70099605368730 - PT norm = 0.690011161887894 - PT2 = -1.01411684642184 - rPT2 = -0.687017318562461 - E+PT2 = -263.427538245543 +/- 0.000000000000000E+000 - E+rPT2 = -263.100438717684 +/- 0.000000000000000E+000 + < S^2 > = 2.797255600681289E-002 + E = -262.735774837246 + Variance = 2.70503459036438 + PT norm = 0.672576832458389 + PT2 = -1.01818411666954 + rPT2 = -0.701055110443994 + E+PT2 = -263.753958953916 +/- 0.000000000000000E+000 + E+rPT2 = -263.436829947690 +/- 0.000000000000000E+000 ----- Energy components @@ -535,10 +535,10 @@ Summary at N_det = 5 --------- Vnn = 209.082044377177 - Ven = -1031.67024588086 - Vee = 297.539184143626 + Ven = -1031.95606306170 + Vee = 297.484937113382 Vecp = 0.000000000000000E+000 - T = 262.635595960939 + T = 262.653306733893 @@ -551,44 +551,44 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.5795 -261.58640036 + -0.7090 -265.77895040 =========== =================== Diagonalization of H using Lapack -.. >>>>> [ RES MEM : 1.959671 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 16.784435 s ] [ CPU TIME: 952.475345 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.921841 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.052095 s ] [ CPU TIME: 1055.634651 s ] <<<<< .. -* Energy of state 1 -262.4363564815785 -* S^2 of state 1 0.3656641607764623E-01 +* Energy of state 1 -262.7508289307798 +* S^2 of state 1 0.2587229664762944E-01 * Saved determinants 10 -------------------------------------------------------------------------------- -* Number of unique beta determinants 4 -* Number of unique alpha determinants 6 +* Number of unique beta determinants 8 +* Number of unique alpha determinants 8 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.959839 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 16.862668 s ] [ CPU TIME: 957.939327 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.922009 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.438917 s ] [ CPU TIME: 1078.088790 s ] <<<<< .. * Number of generators 10 -.. >>>>> [ RES MEM : 1.959839 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 16.863035 s ] [ CPU TIME: 957.965918 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.922009 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.439289 s ] [ CPU TIME: 1078.115271 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 -* PT2 Energy denominator -262.4363564815785 +* PT2 Energy denominator -262.7508289307798 -.. >>>>> [ RES MEM : 1.959839 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 16.867324 s ] [ CPU TIME: 958.268976 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.922009 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.443721 s ] [ CPU TIME: 1078.424311 s ] <<<<< .. * Number of generators 10 -.. >>>>> [ RES MEM : 1.959839 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 16.867693 s ] [ CPU TIME: 958.295305 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.922009 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.444090 s ] [ CPU TIME: 1078.450510 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 @@ -600,19 +600,19 @@ Extrapolated energies ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 9 -263.4027904624 0.00 2.6671013044 0.4198319624 0.5516 + 9 -263.7323147407 0.00 2.6703457734 0.4196814163 0.5942 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.959843 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.436608 s ] [ CPU TIME: 976.349215 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.922283 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.167812 s ] [ CPU TIME: 1105.291898 s ] <<<<< .. * Number of generators 10 -.. >>>>> [ RES MEM : 1.959843 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.436989 s ] [ CPU TIME: 976.375406 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.922283 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.168185 s ] [ CPU TIME: 1105.318768 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 @@ -620,7 +620,7 @@ Extrapolated energies Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.1775096261340669 +* Correlation ratio 0.6469230958339789E-01 Summary at N_det = 10 ----------------------------------- @@ -628,26 +628,26 @@ Summary at N_det = 10 # ============ ============================= State 1 # ============ ============================= -# E -262.43635648 -# PT2 -0.96643398 0.00000000 -# rPT2 -0.68066786 0.00000000 +# E -262.75082893 +# PT2 -0.98148581 0.00000000 +# rPT2 -0.69134230 0.00000000 # -# E+PT2 -263.40279046 0.00000000 -# E+rPT2 -263.11702434 0.00000000 +# E+PT2 -263.73231474 0.00000000 +# E+rPT2 -263.44217123 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 - < S^2 > = 3.656641607764623E-002 - E = -262.436356481578 - Variance = 2.66710130437579 - PT norm = 0.647944413086280 - PT2 = -0.966433980841847 - rPT2 = -0.680667858169919 - E+PT2 = -263.402790462420 +/- 0.000000000000000E+000 - E+rPT2 = -263.117024339748 +/- 0.000000000000000E+000 + < S^2 > = 2.587229664762944E-002 + E = -262.750828930780 + Variance = 2.67034577339461 + PT norm = 0.647828230528076 + PT2 = -0.981485809954651 + rPT2 = -0.691342296030016 + E+PT2 = -263.732314740734 +/- 0.000000000000000E+000 + E+rPT2 = -263.442171226810 +/- 0.000000000000000E+000 ----- Energy components @@ -657,10 +657,10 @@ Summary at N_det = 10 --------- Vnn = 209.082044377177 - Ven = -1031.73388546592 - Vee = 297.555690263327 + Ven = -1032.00132334277 + Vee = 297.480153059146 Vecp = 0.000000000000000E+000 - T = 262.659794343835 + T = 262.688296975664 @@ -673,45 +673,45 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.6870 -264.89501792 - -0.5795 -261.51040833 + -0.7011 -263.82235477 + -0.7090 -264.66300366 =========== =================== Diagonalization of H using Lapack -.. >>>>> [ RES MEM : 1.959885 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.479903 s ] [ CPU TIME: 979.265649 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.922325 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.326530 s ] [ CPU TIME: 1116.398128 s ] <<<<< .. -* Energy of state 1 -262.4605282990246 -* S^2 of state 1 0.2940788323583748E-01 +* Energy of state 1 -262.7760864467168 +* S^2 of state 1 0.2521522269407435E-01 * Saved determinants 20 -------------------------------------------------------------------------------- -* Number of unique beta determinants 9 -* Number of unique alpha determinants 9 +* Number of unique beta determinants 13 +* Number of unique alpha determinants 13 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.959980 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.102065 s ] [ CPU TIME: 994.899009 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.922417 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.592887 s ] [ CPU TIME: 1135.051941 s ] <<<<< .. * Number of generators 20 -.. >>>>> [ RES MEM : 1.959980 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.102437 s ] [ CPU TIME: 994.925733 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.922417 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.593259 s ] [ CPU TIME: 1135.078751 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 -* PT2 Energy denominator -262.4605282990246 +* PT2 Energy denominator -262.7760864467168 -.. >>>>> [ RES MEM : 1.959980 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.106993 s ] [ CPU TIME: 995.248152 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.922417 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.597745 s ] [ CPU TIME: 1135.396140 s ] <<<<< .. * Number of generators 20 -.. >>>>> [ RES MEM : 1.959980 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.107358 s ] [ CPU TIME: 995.274368 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.922417 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.598113 s ] [ CPU TIME: 1135.422595 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 @@ -723,19 +723,19 @@ Extrapolated energies ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 19 -263.3708552779 0.00 2.6180247964 0.3672526242 0.6662 + 19 -263.6982496640 0.00 2.6095325422 0.3675980637 0.5694 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.960464 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.791745 s ] [ CPU TIME: 1019.768195 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.922417 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.184625 s ] [ CPU TIME: 1157.545308 s ] <<<<< .. * Number of generators 20 -.. >>>>> [ RES MEM : 1.960464 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.792110 s ] [ CPU TIME: 1019.792410 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.922417 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.185003 s ] [ CPU TIME: 1157.572708 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 @@ -743,7 +743,7 @@ Extrapolated energies Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.2044178229679374 +* Correlation ratio 0.9777693374489682E-01 Summary at N_det = 20 ----------------------------------- @@ -751,26 +751,26 @@ Summary at N_det = 20 # ============ ============================= State 1 # ============ ============================= -# E -262.46052830 -# PT2 -0.91032698 0.00000000 -# rPT2 -0.66580745 0.00000000 +# E -262.77608645 +# PT2 -0.92216322 0.00000000 +# rPT2 -0.67429404 0.00000000 # -# E+PT2 -263.37085528 0.00000000 -# E+rPT2 -263.12633575 0.00000000 +# E+PT2 -263.69824966 0.00000000 +# E+rPT2 -263.45038048 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 - < S^2 > = 2.940788323583748E-002 - E = -262.460528299025 - Variance = 2.61802479638918 - PT norm = 0.606013716197382 - PT2 = -0.910326978919363 - rPT2 = -0.665807446841888 - E+PT2 = -263.370855277944 +/- 0.000000000000000E+000 - E+rPT2 = -263.126335745866 +/- 0.000000000000000E+000 + < S^2 > = 2.521522269407435E-002 + E = -262.776086446717 + Variance = 2.60953254222567 + PT norm = 0.606298658808387 + PT2 = -0.922163217241648 + rPT2 = -0.674294035460293 + E+PT2 = -263.698249663958 +/- 0.000000000000000E+000 + E+rPT2 = -263.450380482177 +/- 0.000000000000000E+000 ----- Energy components @@ -780,10 +780,10 @@ Summary at N_det = 20 --------- Vnn = 209.082044377177 - Ven = -1031.81642186938 - Vee = 297.568096620759 + Ven = -1032.06595442937 + Vee = 297.464142460769 Vecp = 0.000000000000000E+000 - T = 262.705752572414 + T = 262.743681144702 @@ -796,46 +796,46 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.6807 -263.54352497 - -0.6870 -263.87055443 - -0.5795 -261.45948663 + -0.6913 -263.77507354 + -0.7011 -263.79000991 + -0.7090 -264.13935367 =========== =================== Diagonalization of H using Lapack -.. >>>>> [ RES MEM : 1.961048 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.838750 s ] [ CPU TIME: 1022.842754 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.923878 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.460938 s ] [ CPU TIME: 1177.004541 s ] <<<<< .. -* Energy of state 1 -262.4764426819170 -* S^2 of state 1 0.2703521993023001E-01 +* Energy of state 1 -262.7953956976046 +* S^2 of state 1 0.2014992587963148E-01 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 19 -* Number of unique alpha determinants 18 +* Number of unique alpha determinants 19 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.961105 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.902350 s ] [ CPU TIME: 1027.186889 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.923946 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.913031 s ] [ CPU TIME: 1208.885272 s ] <<<<< .. * Number of generators 40 -.. >>>>> [ RES MEM : 1.961105 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.902728 s ] [ CPU TIME: 1027.213436 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.923946 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.913403 s ] [ CPU TIME: 1208.912131 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 -* PT2 Energy denominator -262.4764426819170 +* PT2 Energy denominator -262.7953956976046 -.. >>>>> [ RES MEM : 1.961105 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.907340 s ] [ CPU TIME: 1027.534984 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.923946 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.918025 s ] [ CPU TIME: 1209.239013 s ] <<<<< .. * Number of generators 40 -.. >>>>> [ RES MEM : 1.961105 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 18.907713 s ] [ CPU TIME: 1027.561203 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.923946 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.918391 s ] [ CPU TIME: 1209.265375 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 @@ -847,19 +847,19 @@ Extrapolated energies ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 38 -263.3553667562 0.00 2.5837739230 0.3421139038 0.7590 + 38 -263.6804526779 0.00 2.5624952602 0.3421941651 0.8229 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.961353 GB ] [ VIRT MEM : 8.090866 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.707726 s ] [ CPU TIME: 1066.266117 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.925713 GB ] [ VIRT MEM : 8.058983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.759490 s ] [ CPU TIME: 1248.821292 s ] <<<<< .. * Number of generators 40 -.. >>>>> [ RES MEM : 1.961353 GB ] [ VIRT MEM : 8.090866 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.708094 s ] [ CPU TIME: 1066.291135 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.925713 GB ] [ VIRT MEM : 8.058983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.759872 s ] [ CPU TIME: 1248.844472 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 @@ -867,7 +867,7 @@ Extrapolated energies Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.2221104811748190 +* Correlation ratio 0.1228855160574040 Summary at N_det = 40 ----------------------------------- @@ -875,26 +875,26 @@ Summary at N_det = 40 # ============ ============================= State 1 # ============ ============================= -# E -262.47644268 -# PT2 -0.87892407 0.00000000 -# rPT2 -0.65488039 0.00000000 +# E -262.79539570 +# PT2 -0.88505698 0.00000000 +# rPT2 -0.65941054 0.00000000 # -# E+PT2 -263.35536676 0.00000000 -# E+rPT2 -263.13132307 0.00000000 +# E+PT2 -263.68045268 0.00000000 +# E+rPT2 -263.45480624 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 - < S^2 > = 2.703521993023001E-002 - E = -262.476442681917 - Variance = 2.58377392295097 - PT norm = 0.584905038248175 - PT2 = -0.878924074261061 - rPT2 = -0.654880388164825 - E+PT2 = -263.355366756178 +/- 0.000000000000000E+000 - E+rPT2 = -263.131323070082 +/- 0.000000000000000E+000 + < S^2 > = 2.014992587963148E-002 + E = -262.795395697605 + Variance = 2.56249526023951 + PT norm = 0.584973644750234 + PT2 = -0.885056980319536 + rPT2 = -0.659410540862395 + E+PT2 = -263.680452677924 +/- 0.000000000000000E+000 + E+rPT2 = -263.454806238467 +/- 0.000000000000000E+000 ----- Energy components @@ -904,10 +904,10 @@ Summary at N_det = 40 --------- Vnn = 209.082044377177 - Ven = -1031.86659442689 - Vee = 297.564053542084 + Ven = -1032.08582576390 + Vee = 297.445044615895 Vecp = 0.000000000000000E+000 - T = 262.744053825712 + T = 262.763341073219 @@ -920,47 +920,47 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.6658 -263.43022334 - -0.6807 -263.49759786 - -0.6870 -263.70594413 - -0.5795 -261.46598514 + -0.6743 -263.65088857 + -0.6913 -263.71761095 + -0.7011 -263.74235980 + -0.7090 -263.95938565 =========== =================== Diagonalization of H using Lapack -.. >>>>> [ RES MEM : 1.963390 GB ] [ VIRT MEM : 8.102749 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19.754009 s ] [ CPU TIME: 1069.384874 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.926254 GB ] [ VIRT MEM : 8.070866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.940329 s ] [ CPU TIME: 1260.659002 s ] <<<<< .. -* Energy of state 1 -262.4948628528672 -* S^2 of state 1 0.3077884360502419E-01 +* Energy of state 1 -262.8181607156740 +* S^2 of state 1 0.1797013422184184E-01 * Saved determinants 80 -------------------------------------------------------------------------------- -* Number of unique beta determinants 36 -* Number of unique alpha determinants 37 +* Number of unique beta determinants 31 +* Number of unique alpha determinants 31 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.963573 GB ] [ VIRT MEM : 8.102749 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.005582 s ] [ CPU TIME: 1086.916946 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.926434 GB ] [ VIRT MEM : 8.070866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.183915 s ] [ CPU TIME: 1277.643775 s ] <<<<< .. * Number of generators 80 -.. >>>>> [ RES MEM : 1.963573 GB ] [ VIRT MEM : 8.102749 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.005968 s ] [ CPU TIME: 1086.945057 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.926434 GB ] [ VIRT MEM : 8.070866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.184288 s ] [ CPU TIME: 1277.670722 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 -* PT2 Energy denominator -262.4948628528672 +* PT2 Energy denominator -262.8181607156740 -.. >>>>> [ RES MEM : 1.963573 GB ] [ VIRT MEM : 8.102749 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.011130 s ] [ CPU TIME: 1087.315403 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.926434 GB ] [ VIRT MEM : 8.070866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.188939 s ] [ CPU TIME: 1277.999580 s ] <<<<< .. * Number of generators 80 -.. >>>>> [ RES MEM : 1.963573 GB ] [ VIRT MEM : 8.102749 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 20.011498 s ] [ CPU TIME: 1087.342152 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.926434 GB ] [ VIRT MEM : 8.070866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.189305 s ] [ CPU TIME: 1278.026098 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 @@ -972,20 +972,20 @@ Extrapolated energies ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -263.2391712255 0.135 2.5801434389 0.2556370672 1.0015 - 76 -263.3433363950 0.00 2.5470389427 0.3187303996 1.5098 + 3 -263.5516802131 0.133 2.5310982450 0.2490364888 1.0065 + 76 -263.6638518708 0.00 2.5083192062 0.3168699342 1.3467 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.963848 GB ] [ VIRT MEM : 8.102749 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.538432 s ] [ CPU TIME: 1170.663582 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.927906 GB ] [ VIRT MEM : 8.070866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.552745 s ] [ CPU TIME: 1354.018508 s ] <<<<< .. * Number of generators 80 -.. >>>>> [ RES MEM : 1.963848 GB ] [ VIRT MEM : 8.102749 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.538818 s ] [ CPU TIME: 1170.690185 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.927906 GB ] [ VIRT MEM : 8.070866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.553115 s ] [ CPU TIME: 1354.044096 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 @@ -993,7 +993,7 @@ Extrapolated energies Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.2419952294126126 +* Correlation ratio 0.1520434662930094 Summary at N_det = 80 ----------------------------------- @@ -1001,26 +1001,26 @@ Summary at N_det = 80 # ============ ============================= State 1 # ============ ============================= -# E -262.49486285 -# PT2 -0.84847354 0.00000000 -# rPT2 -0.64340182 0.00000000 +# E -262.81816072 +# PT2 -0.84569116 0.00000000 +# rPT2 -0.64219794 0.00000000 # -# E+PT2 -263.34333640 0.00000000 -# E+rPT2 -263.13826468 0.00000000 +# E+PT2 -263.66385187 0.00000000 +# E+rPT2 -263.46035865 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 - < S^2 > = 3.077884360502419E-002 - E = -262.494862852867 - Variance = 2.54703894267961 - PT norm = 0.564562130890290 - PT2 = -0.848473542161069 - rPT2 = -0.643401822234221 - E+PT2 = -263.343336395028 +/- 0.000000000000000E+000 - E+rPT2 = -263.138264675101 +/- 0.000000000000000E+000 + < S^2 > = 1.797013422184184E-002 + E = -262.818160715674 + Variance = 2.50831920621304 + PT norm = 0.562912012849307 + PT2 = -0.845691155156971 + rPT2 = -0.642197937083490 + E+PT2 = -263.663851870831 +/- 0.000000000000000E+000 + E+rPT2 = -263.460358652757 +/- 0.000000000000000E+000 ----- Energy components @@ -1030,10 +1030,10 @@ Summary at N_det = 80 --------- Vnn = 209.082044377177 - Ven = -1031.96212285873 - Vee = 297.587765925012 + Ven = -1032.09356910022 + Vee = 297.417924493296 Vecp = 0.000000000000000E+000 - T = 262.797449703672 + T = 262.775439514072 @@ -1046,48 +1046,48 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.6549 -263.52735869 - -0.6658 -263.48093811 - -0.6807 -263.49949715 - -0.6870 -263.63868020 - -0.5795 -261.55152391 + -0.6594 -263.66751784 + -0.6743 -263.66014024 + -0.6913 -263.69457332 + -0.7011 -263.71562339 + -0.7090 -263.86116081 =========== =================== Diagonalization of H using Lapack -.. >>>>> [ RES MEM : 1.964401 GB ] [ VIRT MEM : 8.102818 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.596295 s ] [ CPU TIME: 1174.593793 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.928967 GB ] [ VIRT MEM : 8.070934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.739610 s ] [ CPU TIME: 1366.709557 s ] <<<<< .. -* Energy of state 1 -262.5196677065007 -* S^2 of state 1 0.3724136491581800E-01 +* Energy of state 1 -262.8483655957435 +* S^2 of state 1 0.2856426376963178E-01 * Saved determinants 160 -------------------------------------------------------------------------------- -* Number of unique beta determinants 59 -* Number of unique alpha determinants 59 +* Number of unique beta determinants 56 +* Number of unique alpha determinants 57 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.964462 GB ] [ VIRT MEM : 8.102818 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.662615 s ] [ CPU TIME: 1179.108568 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.929035 GB ] [ VIRT MEM : 8.070934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.006128 s ] [ CPU TIME: 1384.988420 s ] <<<<< .. * Number of generators 160 -.. >>>>> [ RES MEM : 1.964462 GB ] [ VIRT MEM : 8.102818 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.663011 s ] [ CPU TIME: 1179.136365 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.929035 GB ] [ VIRT MEM : 8.070934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.006492 s ] [ CPU TIME: 1385.014445 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 -* PT2 Energy denominator -262.5196677065007 +* PT2 Energy denominator -262.8483655957435 -.. >>>>> [ RES MEM : 1.964462 GB ] [ VIRT MEM : 8.102818 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.667954 s ] [ CPU TIME: 1179.481442 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.929035 GB ] [ VIRT MEM : 8.070934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.011260 s ] [ CPU TIME: 1385.346731 s ] <<<<< .. * Number of generators 160 -.. >>>>> [ RES MEM : 1.964462 GB ] [ VIRT MEM : 8.102818 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 21.668322 s ] [ CPU TIME: 1179.507677 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.929035 GB ] [ VIRT MEM : 8.070934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.011634 s ] [ CPU TIME: 1385.372675 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 @@ -1099,20 +1099,21 @@ Extrapolated energies ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -263.1826991127 0.164 2.3287778738 0.2243698014 1.1437 - 154 -263.3275884905 0.00 2.4849416118 0.2951490637 2.1083 + 3 -263.5160353809 0.143 2.3940776939 0.2179125697 1.1326 + 146 -263.6360168024 0.417E-02 2.4109903473 0.2833504076 2.1392 + 154 -263.6442670099 0.00 2.4383844649 0.2858856259 2.1394 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.964771 GB ] [ VIRT MEM : 8.102879 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 23.793304 s ] [ CPU TIME: 1314.149015 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.929306 GB ] [ VIRT MEM : 8.070934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.165356 s ] [ CPU TIME: 1520.806818 s ] <<<<< .. * Number of generators 160 -.. >>>>> [ RES MEM : 1.964771 GB ] [ VIRT MEM : 8.102879 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 23.793674 s ] [ CPU TIME: 1314.173309 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.929306 GB ] [ VIRT MEM : 8.070934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.165738 s ] [ CPU TIME: 1520.831961 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 @@ -1120,7 +1121,7 @@ Extrapolated energies Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.2695642905700983 +* Correlation ratio 0.1901784582557785 Summary at N_det = 160 ----------------------------------- @@ -1128,26 +1129,26 @@ Summary at N_det = 160 # ============ ============================= State 1 # ============ ============================= -# E -262.51966771 -# PT2 -0.80792078 0.00000000 -# rPT2 -0.62380525 0.00000000 +# E -262.84836560 +# PT2 -0.79590141 0.00000000 +# rPT2 -0.61895195 0.00000000 # -# E+PT2 -263.32758849 0.00000000 -# E+rPT2 -263.14347296 0.00000000 +# E+PT2 -263.64426701 0.00000000 +# E+rPT2 -263.46731754 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 - < S^2 > = 3.724136491581800E-002 - E = -262.519667706501 - Variance = 2.48494161184991 - PT norm = 0.543276231497716 - PT2 = -0.807920783955867 - rPT2 = -0.623805248826976 - E+PT2 = -263.327588490457 +/- 0.000000000000000E+000 - E+rPT2 = -263.143472955328 +/- 0.000000000000000E+000 + < S^2 > = 2.856426376963178E-002 + E = -262.848365595744 + Variance = 2.43838446486905 + PT norm = 0.534682733869844 + PT2 = -0.795901414151764 + rPT2 = -0.618951948852851 + E+PT2 = -263.644267009895 +/- 0.000000000000000E+000 + E+rPT2 = -263.467317544596 +/- 0.000000000000000E+000 ----- Energy components @@ -1157,10 +1158,10 @@ Summary at N_det = 160 --------- Vnn = 209.082044377177 - Ven = -1032.01093846087 - Vee = 297.565798350622 + Ven = -1032.10476637697 + Vee = 297.378243977868 Vecp = 0.000000000000000E+000 - T = 262.843428026567 + T = 262.796112426177 @@ -1173,21 +1174,21 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.6434 -263.30926482 - -0.6549 -263.37957426 - -0.6658 -263.40268274 - -0.6807 -263.43833474 - -0.6870 -263.53516585 - -0.5795 -261.81525281 + -0.6422 -263.65260628 + -0.6594 -263.65843855 + -0.6743 -263.65766552 + -0.6913 -263.67797912 + -0.7011 -263.69434434 + -0.7090 -263.79186087 =========== =================== Diagonalization of H using Lapack -.. >>>>> [ RES MEM : 1.973186 GB ] [ VIRT MEM : 8.106949 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 23.916164 s ] [ CPU TIME: 1322.580010 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.937389 GB ] [ VIRT MEM : 8.071095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.555450 s ] [ CPU TIME: 1547.960679 s ] <<<<< .. -* Energy of state 1 -262.5533676779299 -* S^2 of state 1 0.4296619985196500E-01 +* Energy of state 1 -262.8879541488029 +* S^2 of state 1 0.3429622986991682E-01 * Saved determinants 320 -------------------------------------------------------------------------------- * Number of unique beta determinants 105 @@ -1196,26 +1197,26 @@ Extrapolated energies # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.973186 GB ] [ VIRT MEM : 8.106949 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 23.974075 s ] [ CPU TIME: 1326.463450 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.937550 GB ] [ VIRT MEM : 8.071095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.770949 s ] [ CPU TIME: 1563.071759 s ] <<<<< .. * Number of generators 320 -.. >>>>> [ RES MEM : 1.973186 GB ] [ VIRT MEM : 8.106949 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 23.974444 s ] [ CPU TIME: 1326.489862 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.937550 GB ] [ VIRT MEM : 8.071095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.771314 s ] [ CPU TIME: 1563.098402 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 -* PT2 Energy denominator -262.5533676779299 +* PT2 Energy denominator -262.8879541488029 -.. >>>>> [ RES MEM : 1.973186 GB ] [ VIRT MEM : 8.106949 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 23.979021 s ] [ CPU TIME: 1326.813524 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.937550 GB ] [ VIRT MEM : 8.071095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.775973 s ] [ CPU TIME: 1563.432305 s ] <<<<< .. * Number of generators 320 -.. >>>>> [ RES MEM : 1.973186 GB ] [ VIRT MEM : 8.106949 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 23.979382 s ] [ CPU TIME: 1326.839374 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.937550 GB ] [ VIRT MEM : 8.071095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.776332 s ] [ CPU TIME: 1563.458498 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 @@ -1227,22 +1228,22 @@ Extrapolated energies ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -263.1733723282 0.136 2.3247721485 0.2041103684 1.4027 - 197 -263.3014141187 0.519E-02 2.3673034374 0.2709649973 2.4090 - 282 -263.3073031893 0.485E-02 2.3907710864 0.2721071839 3.4629 - 313 -263.3127426187 0.00 2.4041759752 0.2738403195 3.5955 + 3 -263.4830414602 0.148 2.1021431792 0.1908225990 1.3134 + 162 -263.6094404045 0.483E-02 2.2891556995 0.2486770859 2.3304 + 283 -263.6183550027 0.450E-02 2.3232727967 0.2510678253 3.4353 + 312 -263.6226486724 0.00 2.3391727785 0.2523712713 3.6000 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.973286 GB ] [ VIRT MEM : 8.106949 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 27.592641 s ] [ CPU TIME: 1570.397795 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.937805 GB ] [ VIRT MEM : 8.071156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.396366 s ] [ CPU TIME: 1807.120262 s ] <<<<< .. * Number of generators 320 -.. >>>>> [ RES MEM : 1.973286 GB ] [ VIRT MEM : 8.106949 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 27.593012 s ] [ CPU TIME: 1570.421500 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.937805 GB ] [ VIRT MEM : 8.071156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.396737 s ] [ CPU TIME: 1807.144393 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 @@ -1250,7 +1251,7 @@ Extrapolated energies Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.3068598773091514 +* Correlation ratio 0.2396922902464173 Summary at N_det = 320 ----------------------------------- @@ -1258,26 +1259,26 @@ Summary at N_det = 320 # ============ ============================= State 1 # ============ ============================= -# E -262.55336768 -# PT2 -0.75937494 0.00000000 -# rPT2 -0.59613040 0.00000000 +# E -262.88795415 +# PT2 -0.73469452 0.00000000 +# rPT2 -0.58664275 0.00000000 # -# E+PT2 -263.31274262 0.00000000 -# E+rPT2 -263.14949808 0.00000000 +# E+PT2 -263.62264867 0.00000000 +# E+rPT2 -263.47459690 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 - < S^2 > = 4.296619985196500E-002 - E = -262.553367677930 - Variance = 2.40417597515749 - PT norm = 0.523297543906022 - PT2 = -0.759374940789686 - rPT2 = -0.596130401267833 - E+PT2 = -263.312742618720 +/- 0.000000000000000E+000 - E+rPT2 = -263.149498079198 +/- 0.000000000000000E+000 + < S^2 > = 3.429622986991682E-002 + E = -262.887954148803 + Variance = 2.33917277850684 + PT norm = 0.502365674887605 + PT2 = -0.734694523569041 + rPT2 = -0.586642747564234 + E+PT2 = -263.622648672372 +/- 0.000000000000000E+000 + E+rPT2 = -263.474596896367 +/- 0.000000000000000E+000 ----- Energy components @@ -1287,10 +1288,10 @@ Summary at N_det = 320 --------- Vnn = 209.082044377177 - Ven = -1032.01238557058 - Vee = 297.521101406632 + Ven = -1032.10794746584 + Vee = 297.316917269669 Vecp = 0.000000000000000E+000 - T = 262.855872108841 + T = 262.821031670195 @@ -1303,50 +1304,50 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.6238 -263.27928234 - -0.6434 -263.29052661 - -0.6549 -263.32512574 - -0.6658 -263.34678685 - -0.6807 -263.37800280 - -0.6870 -263.44338123 - -0.5795 -262.28110111 + -0.6190 -263.60676912 + -0.6422 -263.62408474 + -0.6594 -263.63440833 + -0.6743 -263.63925623 + -0.6913 -263.65458347 + -0.7011 -263.66812832 + -0.7090 -263.73287594 =========== =================== Diagonalization of H using Lapack -.. >>>>> [ RES MEM : 1.984150 GB ] [ VIRT MEM : 8.243835 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 27.937349 s ] [ CPU TIME: 1594.290782 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.951553 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.695402 s ] [ CPU TIME: 1827.847766 s ] <<<<< .. -* Energy of state 1 -262.5980910812704 -* S^2 of state 1 0.4531894134047761E-01 +* Energy of state 1 -262.9359744675136 +* S^2 of state 1 0.4011465532821718E-01 * Saved determinants 640 -------------------------------------------------------------------------------- -* Number of unique beta determinants 186 -* Number of unique alpha determinants 185 +* Number of unique beta determinants 196 +* Number of unique alpha determinants 196 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.984150 GB ] [ VIRT MEM : 8.243835 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 28.006192 s ] [ CPU TIME: 1598.800860 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.951618 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.007642 s ] [ CPU TIME: 1849.287376 s ] <<<<< .. * Number of generators 640 -.. >>>>> [ RES MEM : 1.984150 GB ] [ VIRT MEM : 8.243835 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 28.006564 s ] [ CPU TIME: 1598.827714 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.951618 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.008010 s ] [ CPU TIME: 1849.313990 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 -* PT2 Energy denominator -262.5980910812704 +* PT2 Energy denominator -262.9359744675136 -.. >>>>> [ RES MEM : 1.984150 GB ] [ VIRT MEM : 8.243835 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 28.011543 s ] [ CPU TIME: 1599.179737 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.951618 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.013221 s ] [ CPU TIME: 1849.682273 s ] <<<<< .. * Number of generators 640 -.. >>>>> [ RES MEM : 1.984150 GB ] [ VIRT MEM : 8.243835 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 28.011924 s ] [ CPU TIME: 1599.206774 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.951618 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.013591 s ] [ CPU TIME: 1849.708489 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 @@ -1358,24 +1359,24 @@ Extrapolated energies ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -263.1491157035 0.116 2.1224750654 0.3240847037 1.8274 - 207 -263.2781708798 0.674E-02 2.2422937717 0.4157728708 2.9006 - 343 -263.2820720714 0.596E-02 2.2696867061 0.4133422948 3.9284 - 420 -263.2812816355 0.534E-02 2.2697300449 0.4118485755 4.9330 - 557 -263.2842966159 0.452E-02 2.2744275276 0.4108630926 5.9824 - 625 -263.2919839055 0.00 2.2899303917 0.4087060140 6.5984 + 3 -263.4787749495 0.117 2.1267219608 0.1621557153 1.8499 + 208 -263.5866474884 0.556E-02 2.1671321082 0.2130216588 3.0423 + 345 -263.5973865044 0.567E-02 2.2057023257 0.2162023960 4.0820 + 434 -263.5959505922 0.503E-02 2.2024589779 0.2155820747 5.1188 + 561 -263.5968718525 0.430E-02 2.2037520746 0.2159381444 6.1674 + 625 -263.6013827618 0.00 2.2144164128 0.2178073673 6.6858 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.985004 GB ] [ VIRT MEM : 8.259460 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 34.629711 s ] [ CPU TIME: 2060.878528 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.952721 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.772045 s ] [ CPU TIME: 2322.025266 s ] <<<<< .. * Number of generators 640 -.. >>>>> [ RES MEM : 1.985004 GB ] [ VIRT MEM : 8.259460 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 34.630085 s ] [ CPU TIME: 2060.903144 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.952721 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.772376 s ] [ CPU TIME: 2322.049888 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 @@ -1383,7 +1384,7 @@ Extrapolated energies Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.3852121720598682 +* Correlation ratio 0.2989156164894232 Summary at N_det = 640 ----------------------------------- @@ -1391,26 +1392,26 @@ Summary at N_det = 640 # ============ ============================= State 1 # ============ ============================= -# E -262.59809108 -# PT2 -0.69389282 0.00000000 -# rPT2 -0.49257462 0.00000000 +# E -262.93597447 +# PT2 -0.66540829 0.00000000 +# rPT2 -0.54639864 0.00000000 # -# E+PT2 -263.29198391 0.00000000 -# E+rPT2 -263.09066570 0.00000000 +# E+PT2 -263.60138276 0.00000000 +# E+rPT2 -263.48237311 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 - < S^2 > = 4.531894134047761E-002 - E = -262.598091081270 - Variance = 2.28993039167119 - PT norm = 0.639301191918496 - PT2 = -0.693892824189541 - rPT2 = -0.492574616207503 - E+PT2 = -263.291983905460 +/- 0.000000000000000E+000 - E+rPT2 = -263.090665697478 +/- 0.000000000000000E+000 + < S^2 > = 4.011465532821718E-002 + E = -262.935974467514 + Variance = 2.21441641278205 + PT norm = 0.466698368615706 + PT2 = -0.665408294306941 + rPT2 = -0.546398644146319 + E+PT2 = -263.601382761821 +/- 0.000000000000000E+000 + E+rPT2 = -263.482373111660 +/- 0.000000000000000E+000 ----- Energy components @@ -1420,10 +1421,10 @@ Summary at N_det = 640 --------- Vnn = 209.082044377177 - Ven = -1031.96509216359 - Vee = 297.419011591037 + Ven = -1032.09965036218 + Vee = 297.235248665729 Vecp = 0.000000000000000E+000 - T = 262.865945114102 + T = 262.846382851764 @@ -1436,40 +1437,40 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.5961 -262.81082293 - -0.6238 -262.87228298 - -0.6434 -262.91916810 - -0.6549 -262.95719436 - -0.6658 -262.98954875 - -0.6807 -263.02787178 - -0.6870 -263.07155232 + -0.5866 -263.58795165 + -0.6190 -263.59561212 + -0.6422 -263.60691969 + -0.6594 -263.61572085 + -0.6743 -263.62143181 + -0.6913 -263.63315061 + -0.7011 -263.64403804 =========== =================== -* Number of unique alpha determinants 331 -* Number of unique beta determinants 332 +* Number of unique alpha determinants 328 +* Number of unique beta determinants 328 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. -.. >>>>> [ RES MEM : 1.985172 GB ] [ VIRT MEM : 8.259460 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 34.675448 s ] [ CPU TIME: 2063.882401 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.952888 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.930383 s ] [ CPU TIME: 2333.227906 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. -.. >>>>> [ RES MEM : 1.985172 GB ] [ VIRT MEM : 8.259460 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 34.676427 s ] [ CPU TIME: 2063.951646 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.952888 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.931212 s ] [ CPU TIME: 2333.287617 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. -.. >>>>> [ RES MEM : 1.985172 GB ] [ VIRT MEM : 8.259460 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 34.677603 s ] [ CPU TIME: 2064.034563 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.952888 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.932269 s ] [ CPU TIME: 2333.363110 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. -.. >>>>> [ RES MEM : 1.985172 GB ] [ VIRT MEM : 8.259460 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 34.678379 s ] [ CPU TIME: 2064.089298 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.952888 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.932991 s ] [ CPU TIME: 2333.414756 s ] <<<<< .. -.. >>>>> [ RES MEM : 1.985172 GB ] [ VIRT MEM : 8.259460 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 34.678738 s ] [ CPU TIME: 2064.114559 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.952888 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.933332 s ] [ CPU TIME: 2333.439426 s ] <<<<< .. Davidson Diagonalization @@ -1479,90 +1480,89 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 1280 * Number of threads for diagonalization 72 -* Memory(Gb) 0.2802897244691849E-02 +* Memory(Gb) 0.2791080623865128E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -262.5982912255 0.045017 0.249E-01 - 2 -262.6519463939 0.048676 0.317E-02 - 3 -262.6531961013 0.046914 0.366E-03 - 4 -262.6535355332 0.046860 0.780E-04 - 5 -262.6536120178 0.047184 0.267E-05 - 6 -262.6536153991 0.047160 0.160E-06 - 7 -262.6536155802 0.047143 0.124E-07 - 8 -262.6536155957 0.047130 0.931E-09 - 9 -262.6536155970 0.047125 0.514E-10 + 1 -262.9365339009 0.040614 0.244E-01 + 2 -262.9932669851 0.049576 0.222E-02 + 3 -262.9941939537 0.047670 0.933E-04 + 4 -262.9943005547 0.048105 0.334E-05 + 5 -262.9943059115 0.048039 0.165E-06 + 6 -262.9943062041 0.048046 0.490E-08 + 7 -262.9943062124 0.048046 0.118E-09 + 8 -262.9943062126 0.048046 0.249E-11 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 1.988079 GB ] [ VIRT MEM : 8.289181 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 34.748332 s ] [ CPU TIME: 2069.048569 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.953678 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.971850 s ] [ CPU TIME: 2336.192385 s ] <<<<< .. -.. >>>>> [ RES MEM : 1.988079 GB ] [ VIRT MEM : 8.289181 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 34.748724 s ] [ CPU TIME: 2069.076997 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.953678 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.972237 s ] [ CPU TIME: 2336.220498 s ] <<<<< .. -* Energy of state 1 -262.6536155969893 -* S^2 of state 1 0.4712490435067238E-01 +* Energy of state 1 -262.9943062126260 +* S^2 of state 1 0.4804633563739182E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.988281 GB ] [ VIRT MEM : 8.289181 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 34.992026 s ] [ CPU TIME: 2085.585574 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.953785 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.232685 s ] [ CPU TIME: 2353.796879 s ] <<<<< .. * Number of generators 1280 -.. >>>>> [ RES MEM : 1.988281 GB ] [ VIRT MEM : 8.289181 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 34.992399 s ] [ CPU TIME: 2085.612649 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.953785 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.233058 s ] [ CPU TIME: 2353.824047 s ] <<<<< .. * Number of selectors 1280 -* Number of comb teeth 67 +* Number of comb teeth 71 * pt2_n_tasks_max 1 -* PT2 Energy denominator -262.6536155969893 +* PT2 Energy denominator -262.9943062126260 -.. >>>>> [ RES MEM : 1.988281 GB ] [ VIRT MEM : 8.289181 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 35.001657 s ] [ CPU TIME: 2086.274092 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.953785 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.241972 s ] [ CPU TIME: 2354.461883 s ] <<<<< .. * Number of generators 1280 -.. >>>>> [ RES MEM : 1.988281 GB ] [ VIRT MEM : 8.289181 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 35.002048 s ] [ CPU TIME: 2086.303232 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.953785 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.242342 s ] [ CPU TIME: 2354.488802 s ] <<<<< .. * Number of selectors 1280 -* Number of comb teeth 67 +* Number of comb teeth 71 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 -* Memory (Gb) 0.1970390081405640E-01 +* Memory (Gb) 0.1970402002334595E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -263.2764364059 0.585E-03 2.1532666582 0.2150550630 3.4717 + 3 -263.5800164210 0.403E-03 2.0550405822 0.1811129490 3.4351 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.992065 GB ] [ VIRT MEM : 8.286118 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 39.172855 s ] [ CPU TIME: 2373.619872 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.958534 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.384911 s ] [ CPU TIME: 2634.760331 s ] <<<<< .. * Number of generators 1280 -.. >>>>> [ RES MEM : 1.992065 GB ] [ VIRT MEM : 8.286118 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 39.173228 s ] [ CPU TIME: 2373.644612 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.958534 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.385277 s ] [ CPU TIME: 2634.785708 s ] <<<<< .. * Number of selectors 1280 -* Number of comb teeth 67 +* Number of comb teeth 71 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.4154401796236305 +* Correlation ratio 0.3700273742555170 Summary at N_det = 1280 ----------------------------------- @@ -1570,26 +1570,26 @@ Summary at N_det = 1280 # ============ ============================= State 1 # ============ ============================= -# E -262.65361560 -# PT2 -0.62257545 0.00065060 -# rPT2 -0.51240514 0.00053547 +# E -262.99430621 +# PT2 -0.58576083 0.00032822 +# rPT2 -0.49593100 0.00027788 # -# E+PT2 -263.27619105 0.00065060 -# E+rPT2 -263.16602074 0.00053547 +# E+PT2 -263.58006704 0.00032822 +# E+rPT2 -263.49023721 0.00027788 # ============ ============================= N_det = 1280 N_states = 1 * State 1 - < S^2 > = 4.712490435067238E-002 - E = -262.653615596989 - Variance = 2.15206099661022 - PT norm = 0.463687675159184 - PT2 = -0.622575452753571 - rPT2 = -0.512405139957990 - E+PT2 = -263.276191049743 +/- 6.506002953255209E-004 - E+rPT2 = -263.166020736947 +/- 5.354707351671614E-004 + < S^2 > = 4.804633563739182E-002 + E = -262.994306212626 + Variance = 2.05508026469064 + PT norm = 0.425598079584463 + PT2 = -0.585760825948096 + rPT2 = -0.495930996955076 + E+PT2 = -263.580067038574 +/- 3.282184208168985E-004 + E+rPT2 = -263.490237209581 +/- 2.778842173190468E-004 ----- Energy components @@ -1599,10 +1599,10 @@ Summary at N_det = 1280 --------- Vnn = 209.082044377177 - Ven = -1031.89188049418 - Vee = 297.291808071554 + Ven = -1032.07638002427 + Vee = 297.130407807704 Vecp = 0.000000000000000E+000 - T = 262.864412448456 + T = 262.869621626766 @@ -1615,20 +1615,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.4926 -261.21890577 - -0.5961 -262.95275122 - -0.6238 -263.01757265 - -0.6434 -263.05337994 - -0.6549 -263.08083046 - -0.6658 -263.10286241 - -0.6807 -263.12825644 + -0.5464 -263.56751543 + -0.5866 -263.57564860 + -0.6190 -263.58286052 + -0.6422 -263.59143627 + -0.6594 -263.59872188 + -0.6743 -263.60415745 + -0.6913 -263.61322836 =========== =================== -* Number of unique alpha determinants 567 -* Number of unique beta determinants 569 +* Number of unique alpha determinants 561 +* Number of unique beta determinants 561 -.. >>>>> [ RES MEM : 1.992290 GB ] [ VIRT MEM : 8.286118 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 39.226292 s ] [ CPU TIME: 2377.114978 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.959122 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.613553 s ] [ CPU TIME: 2650.602975 s ] <<<<< .. Davidson Diagonalization @@ -1638,91 +1638,89 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 2560 * Number of threads for diagonalization 72 -* Memory(Gb) 0.5200572311878204E-02 +* Memory(Gb) 0.5176939070224762E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -262.6537571038 0.047088 0.449E-01 - 2 -262.7164304143 0.049226 0.825E-02 - 3 -262.7183637096 0.048702 0.394E-03 - 4 -262.7186839879 0.048646 0.421E-04 - 5 -262.7187269594 0.048701 0.210E-05 - 6 -262.7187297271 0.048673 0.135E-06 - 7 -262.7187298930 0.048659 0.986E-08 - 8 -262.7187299045 0.048656 0.738E-09 - 9 -262.7187299056 0.048655 0.433E-10 + 1 -262.9947461479 0.048268 0.270E-01 + 2 -263.0615373019 0.051748 0.226E-02 + 3 -263.0626136177 0.049663 0.905E-04 + 4 -263.0627376611 0.050137 0.235E-05 + 5 -263.0627423160 0.050108 0.110E-06 + 6 -263.0627425223 0.050109 0.389E-08 + 7 -263.0627425300 0.050110 0.936E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 1.996887 GB ] [ VIRT MEM : 8.439068 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 39.280909 s ] [ CPU TIME: 2380.890986 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.962261 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.648041 s ] [ CPU TIME: 2653.079728 s ] <<<<< .. -.. >>>>> [ RES MEM : 1.996887 GB ] [ VIRT MEM : 8.439068 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 39.281297 s ] [ CPU TIME: 2380.919060 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.962261 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.648422 s ] [ CPU TIME: 2653.107746 s ] <<<<< .. -* Energy of state 1 -262.7187299055507 -* S^2 of state 1 0.4865457535428992E-01 +* Energy of state 1 -263.0627425300388 +* S^2 of state 1 0.5011015885339465E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 1.997173 GB ] [ VIRT MEM : 8.439312 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 39.388951 s ] [ CPU TIME: 2386.818472 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.962280 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.979279 s ] [ CPU TIME: 2674.778403 s ] <<<<< .. * Number of generators 2560 -.. >>>>> [ RES MEM : 1.997173 GB ] [ VIRT MEM : 8.439312 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 39.389329 s ] [ CPU TIME: 2386.845603 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.962280 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.979667 s ] [ CPU TIME: 2674.806498 s ] <<<<< .. * Number of selectors 2560 -* Number of comb teeth 88 +* Number of comb teeth 92 * pt2_n_tasks_max 1 -* PT2 Energy denominator -262.7187299055507 +* PT2 Energy denominator -263.0627425300388 -.. >>>>> [ RES MEM : 1.998287 GB ] [ VIRT MEM : 8.439312 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 39.396759 s ] [ CPU TIME: 2387.370441 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.962418 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.986427 s ] [ CPU TIME: 2675.290988 s ] <<<<< .. * Number of generators 2560 -.. >>>>> [ RES MEM : 1.998287 GB ] [ VIRT MEM : 8.439312 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 39.397130 s ] [ CPU TIME: 2387.397101 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.962418 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.986787 s ] [ CPU TIME: 2675.316912 s ] <<<<< .. * Number of selectors 2560 -* Number of comb teeth 88 +* Number of comb teeth 92 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 -* Memory (Gb) 0.3356747031211853E-01 +* Memory (Gb) 0.3356758952140808E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -263.2601923130 0.142E-02 1.9809922142 0.1623407622 4.5112 - 5 -263.2599821594 0.747E-03 1.9804180562 0.1622774458 5.9712 + 3 -263.5646083640 0.126E-02 1.8799972761 0.1447496646 4.6146 + 5 -263.5644139056 0.717E-03 1.8786256986 0.1447285746 6.1189 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.027832 GB ] [ VIRT MEM : 8.479996 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 45.960318 s ] [ CPU TIME: 2842.652662 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.985451 GB ] [ VIRT MEM : 8.240322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.795891 s ] [ CPU TIME: 3144.829795 s ] <<<<< .. * Number of generators 2560 -.. >>>>> [ RES MEM : 2.027832 GB ] [ VIRT MEM : 8.479996 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 45.960723 s ] [ CPU TIME: 2842.680262 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.985451 GB ] [ VIRT MEM : 8.240322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.796304 s ] [ CPU TIME: 3144.856808 s ] <<<<< .. * Number of selectors 2560 -* Number of comb teeth 88 +* Number of comb teeth 92 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.4796596296899818 +* Correlation ratio 0.4508047855243094 Summary at N_det = 2560 ----------------------------------- @@ -1730,26 +1728,26 @@ Summary at N_det = 2560 # ============ ============================= State 1 # ============ ============================= -# E -262.71872991 -# PT2 -0.54125225 0.00074722 -# rPT2 -0.46568249 0.00064289 +# E -263.06274253 +# PT2 -0.50167138 0.00071724 +# rPT2 -0.43824483 0.00062656 # -# E+PT2 -263.25998216 0.00074722 -# E+rPT2 -263.18441239 0.00064289 +# E+PT2 -263.56441391 0.00071724 +# E+rPT2 -263.50098736 0.00062656 # ============ ============================= N_det = 2560 N_states = 1 * State 1 - < S^2 > = 4.865457535428992E-002 - E = -262.718729905551 - Variance = 1.98041805620179 - PT norm = 0.402836748342697 - PT2 = -0.541252253857080 - rPT2 = -0.465682488983860 - E+PT2 = -263.259982159408 +/- 7.472208513783319E-004 - E+rPT2 = -263.184412394535 +/- 6.428937032794004E-004 + < S^2 > = 5.011015885339465E-002 + E = -263.062742530039 + Variance = 1.87862569858571 + PT norm = 0.380432089349026 + PT2 = -0.501671375525446 + rPT2 = -0.438244826462824 + E+PT2 = -263.564413905564 +/- 7.172441490504916E-004 + E+rPT2 = -263.500987356502 +/- 6.265626323664243E-004 ----- Energy components @@ -1759,10 +1757,10 @@ Summary at N_det = 2560 --------- Vnn = 209.082044377177 - Ven = -1031.92280567456 - Vee = 297.211965140405 + Ven = -1032.10448516903 + Vee = 297.043363287344 Vecp = 0.000000000000000E+000 - T = 262.910066251424 + T = 262.916334974474 @@ -1775,20 +1773,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.5124 -263.36772119 - -0.4926 -263.42725263 - -0.5961 -263.17116155 - -0.6238 -263.16957999 - -0.6434 -263.17604630 - -0.6549 -263.18626895 - -0.6658 -263.19584269 + -0.4959 -263.58265678 + -0.5464 -263.57630591 + -0.5866 -263.57775962 + -0.6190 -263.58121927 + -0.6422 -263.58642540 + -0.6594 -263.59139747 + -0.6743 -263.59546310 =========== =================== -* Number of unique alpha determinants 1062 -* Number of unique beta determinants 1063 +* Number of unique alpha determinants 1018 +* Number of unique beta determinants 1019 -.. >>>>> [ RES MEM : 2.027863 GB ] [ VIRT MEM : 8.479996 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 46.029755 s ] [ CPU TIME: 2847.306914 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.985825 GB ] [ VIRT MEM : 8.240322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.963995 s ] [ CPU TIME: 3156.211611 s ] <<<<< .. Davidson Diagonalization @@ -1798,59 +1796,57 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 5120 * Number of threads for diagonalization 72 -* Memory(Gb) 0.1005500555038452E-01 +* Memory(Gb) 0.9925022721290588E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -262.7187704343 0.048643 0.275E-01 - 2 -262.7874099683 0.043455 0.275E-02 - 3 -262.7887495595 0.041367 0.249E-03 - 4 -262.7889852542 0.041385 0.956E-04 - 5 -262.7890633190 0.041339 0.101E-04 - 6 -262.7890748136 0.041222 0.446E-06 - 7 -262.7890754678 0.041231 0.304E-07 - 8 -262.7890755139 0.041235 0.169E-08 - 9 -262.7890755166 0.041235 0.111E-09 - 10 -262.7890755167 0.041236 0.609E-11 + 1 -263.0628229644 0.050081 0.268E-01 + 2 -263.1349766362 0.045617 0.209E-02 + 3 -263.1361819080 0.043249 0.104E-03 + 4 -263.1363276940 0.043371 0.306E-05 + 5 -263.1363336416 0.043301 0.164E-06 + 6 -263.1363339526 0.043296 0.568E-08 + 7 -263.1363339646 0.043296 0.190E-09 + 8 -263.1363339650 0.043296 0.533E-11 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 2.036213 GB ] [ VIRT MEM : 8.656715 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 46.138129 s ] [ CPU TIME: 2854.956255 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.993408 GB ] [ VIRT MEM : 8.246078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.032369 s ] [ CPU TIME: 3161.122244 s ] <<<<< .. -.. >>>>> [ RES MEM : 2.036213 GB ] [ VIRT MEM : 8.656715 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 46.138514 s ] [ CPU TIME: 2854.984140 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.992111 GB ] [ VIRT MEM : 8.243778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.032980 s ] [ CPU TIME: 3161.166605 s ] <<<<< .. -* Energy of state 1 -262.7890755167181 -* S^2 of state 1 0.4123552875254134E-01 +* Energy of state 1 -263.1363339649852 +* S^2 of state 1 0.4329602776789754E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.036327 GB ] [ VIRT MEM : 8.656715 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 46.306324 s ] [ CPU TIME: 2863.297344 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.991417 GB ] [ VIRT MEM : 8.242622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.409387 s ] [ CPU TIME: 3184.121926 s ] <<<<< .. * Number of generators 5120 -.. >>>>> [ RES MEM : 2.036327 GB ] [ VIRT MEM : 8.656715 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 46.306718 s ] [ CPU TIME: 2863.325553 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.991417 GB ] [ VIRT MEM : 8.242622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.409779 s ] [ CPU TIME: 3184.150319 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 100 * pt2_n_tasks_max 1 -* PT2 Energy denominator -262.7890755167181 +* PT2 Energy denominator -263.1363339649852 -.. >>>>> [ RES MEM : 2.036327 GB ] [ VIRT MEM : 8.656715 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 46.313781 s ] [ CPU TIME: 2863.825129 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.991417 GB ] [ VIRT MEM : 8.242241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.416830 s ] [ CPU TIME: 3184.656206 s ] <<<<< .. * Number of generators 5120 -.. >>>>> [ RES MEM : 2.036327 GB ] [ VIRT MEM : 8.656715 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 46.314159 s ] [ CPU TIME: 2863.852301 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.991417 GB ] [ VIRT MEM : 8.242241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.417171 s ] [ CPU TIME: 3184.682112 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 100 @@ -1862,20 +1858,20 @@ Iter Energy S^2 Residual ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -263.2539815824 0.154E-02 1.8108276740 0.1300946417 8.4512 - 8 -263.2545692392 0.641E-03 1.8130395434 0.1302532289 10.0424 + 3 -263.5540514076 0.883E-03 1.6815005851 0.1115007105 8.5600 + 8 -263.5543215099 0.467E-03 1.6840692815 0.1115037424 9.7557 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.102253 GB ] [ VIRT MEM : 8.711582 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 57.029568 s ] [ CPU TIME: 3622.258594 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.056751 GB ] [ VIRT MEM : 8.312748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.999131 s ] [ CPU TIME: 3933.991680 s ] <<<<< .. * Number of generators 5120 -.. >>>>> [ RES MEM : 2.102253 GB ] [ VIRT MEM : 8.711582 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 57.029974 s ] [ CPU TIME: 3622.287652 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.056751 GB ] [ VIRT MEM : 8.312748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.999512 s ] [ CPU TIME: 3934.019539 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 100 @@ -1883,7 +1879,7 @@ Iter Energy S^2 Residual Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.5481483490395319 +* Correlation ratio 0.5353771972846761 Summary at N_det = 5120 ----------------------------------- @@ -1891,26 +1887,26 @@ Summary at N_det = 5120 # ============ ============================= State 1 # ============ ============================= -# E -262.78907552 -# PT2 -0.46549372 0.00064141 -# rPT2 -0.41184905 0.00056749 +# E -263.13633396 +# PT2 -0.41798754 0.00046721 +# rPT2 -0.37605590 0.00042034 # -# E+PT2 -263.25456924 0.00064141 -# E+rPT2 -263.20092457 0.00056749 +# E+PT2 -263.55432151 0.00046721 +# E+rPT2 -263.51238987 0.00042034 # ============ ============================= N_det = 5120 N_states = 1 * State 1 - < S^2 > = 4.123552875254134E-002 - E = -262.789075516718 - Variance = 1.81303954338245 - PT norm = 0.360906122000057 - PT2 = -0.465493722459571 - rPT2 = -0.411849053431850 - E+PT2 = -263.254569239178 +/- 6.414085729028838E-004 - E+rPT2 = -263.200924570150 +/- 5.674910334286399E-004 + < S^2 > = 4.329602776789754E-002 + E = -263.136333964985 + Variance = 1.68406928147039 + PT norm = 0.333921760892487 + PT2 = -0.417987544900227 + rPT2 = -0.376055904228103 + E+PT2 = -263.554321509885 +/- 4.672072261017853E-004 + E+rPT2 = -263.512389869213 +/- 4.203379694376994E-004 ----- Energy components @@ -1920,10 +1916,10 @@ Summary at N_det = 5120 --------- Vnn = 209.082044377177 - Ven = -1031.92561460070 - Vee = 297.111604513504 + Ven = -1032.13614883970 + Vee = 296.955589874086 Vecp = 0.000000000000000E+000 - T = 262.942890193302 + T = 262.962180623455 @@ -1936,20 +1932,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.4657 -263.32724985 - -0.5124 -263.34413393 - -0.4926 -263.47360520 - -0.5961 -263.29103094 - -0.6238 -263.26068885 - -0.6434 -263.25162240 - -0.6549 -263.25162272 + -0.4382 -263.58134077 + -0.4959 -263.58190595 + -0.5464 -263.57889481 + -0.5866 -263.57912878 + -0.6190 -263.58095324 + -0.6422 -263.58420915 + -0.6594 -263.58758831 =========== =================== -* Number of unique alpha determinants 1937 -* Number of unique beta determinants 1933 +* Number of unique alpha determinants 1857 +* Number of unique beta determinants 1855 -.. >>>>> [ RES MEM : 2.102882 GB ] [ VIRT MEM : 8.711582 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 57.096420 s ] [ CPU TIME: 3626.942117 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.057320 GB ] [ VIRT MEM : 8.312748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.431282 s ] [ CPU TIME: 3964.511408 s ] <<<<< .. Davidson Diagonalization @@ -1959,84 +1955,83 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 10240 * Number of threads for diagonalization 72 -* Memory(Gb) 0.1942709833383560E-01 +* Memory(Gb) 0.1919076591730118E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -262.7890856056 0.041241 0.255E-01 - 2 -262.8614044152 0.037961 0.134E-02 - 3 -262.8624868564 0.036459 0.135E-03 - 4 -262.8626317299 0.036540 0.302E-04 - 5 -262.8626544922 0.036562 0.491E-05 - 6 -262.8626619075 0.036555 0.271E-06 - 7 -262.8626623183 0.036550 0.221E-07 - 8 -262.8626623479 0.036551 0.160E-08 - 9 -262.8626623503 0.036551 0.117E-09 - 10 -262.8626623504 0.036551 0.853E-11 + 1 -263.1363987081 0.043283 0.242E-01 + 2 -263.2094562394 0.036487 0.170E-02 + 3 -263.2105919717 0.034858 0.898E-04 + 4 -263.2107288860 0.034923 0.217E-05 + 5 -263.2107333266 0.034884 0.112E-06 + 6 -263.2107335396 0.034874 0.522E-08 + 7 -263.2107335504 0.034873 0.196E-09 + 8 -263.2107335508 0.034873 0.668E-11 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 2.119678 GB ] [ VIRT MEM : 8.908947 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 57.285656 s ] [ CPU TIME: 3640.450887 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.069138 GB ] [ VIRT MEM : 8.320007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.573240 s ] [ CPU TIME: 3974.705442 s ] <<<<< .. -.. >>>>> [ RES MEM : 2.116493 GB ] [ VIRT MEM : 8.904358 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 57.286537 s ] [ CPU TIME: 3640.515810 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.066448 GB ] [ VIRT MEM : 8.315418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.574092 s ] [ CPU TIME: 3974.767035 s ] <<<<< .. -* Energy of state 1 -262.8626623504458 -* S^2 of state 1 0.3655102952063299E-01 +* Energy of state 1 -263.2107335508298 +* S^2 of state 1 0.3487309027828076E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.114799 GB ] [ VIRT MEM : 8.900452 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 57.583504 s ] [ CPU TIME: 3654.395926 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.066860 GB ] [ VIRT MEM : 8.315418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.233356 s ] [ CPU TIME: 4008.599663 s ] <<<<< .. * Number of generators 10240 -.. >>>>> [ RES MEM : 2.114799 GB ] [ VIRT MEM : 8.900452 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 57.583932 s ] [ CPU TIME: 3654.426381 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.066860 GB ] [ VIRT MEM : 8.315418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.233765 s ] [ CPU TIME: 4008.629198 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 -* PT2 Energy denominator -262.8626623504458 +* PT2 Energy denominator -263.2107335508298 -.. >>>>> [ RES MEM : 2.109226 GB ] [ VIRT MEM : 8.895863 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 57.594016 s ] [ CPU TIME: 3655.139953 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.067371 GB ] [ VIRT MEM : 8.311512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.242711 s ] [ CPU TIME: 4009.271226 s ] <<<<< .. * Number of generators 10240 -.. >>>>> [ RES MEM : 2.109226 GB ] [ VIRT MEM : 8.895863 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 57.594418 s ] [ CPU TIME: 3655.169047 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.067371 GB ] [ VIRT MEM : 8.311512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.243100 s ] [ CPU TIME: 4009.299594 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 -* Number of tasks 10601 -* Number of fragmented tasks 361 +* Number of tasks 10593 +* Number of fragmented tasks 353 * Number of threads for PT2 72 * Memory (Gb) 0.1167822659015656 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -263.2485478879 0.316E-03 1.6179438191 0.0994011410 7.8483 - 6 -263.2484361827 0.578E-03 1.6166940548 0.0994226183 9.1014 + 3 -263.5513754353 0.110E-02 1.4813331328 0.0838663973 8.4246 + 7 -263.5524135521 0.618E-03 1.4856354746 0.0841151203 10.0624 + 8 -263.5521812927 0.584E-03 1.4842943794 0.0840725783 11.1866 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.269989 GB ] [ VIRT MEM : 9.044720 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 67.614050 s ] [ CPU TIME: 4367.648940 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.197460 GB ] [ VIRT MEM : 8.436218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.580523 s ] [ CPU TIME: 4887.113726 s ] <<<<< .. * Number of generators 10240 -.. >>>>> [ RES MEM : 2.269989 GB ] [ VIRT MEM : 9.044720 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 67.614447 s ] [ CPU TIME: 4367.678141 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.197460 GB ] [ VIRT MEM : 8.436218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.580923 s ] [ CPU TIME: 4887.142572 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 @@ -2044,7 +2039,7 @@ Iter Energy S^2 Residual Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.6202905137049839 +* Correlation ratio 0.6171492016533315 Summary at N_det = 10240 ----------------------------------- @@ -2052,26 +2047,26 @@ Summary at N_det = 10240 # ============ ============================= State 1 # ============ ============================= -# E -262.86266235 -# PT2 -0.38577383 0.00057811 -# rPT2 -0.35088766 0.00052583 +# E -263.21073355 +# PT2 -0.34144774 0.00058423 +# rPT2 -0.31496760 0.00053892 # -# E+PT2 -263.24843618 0.00057811 -# E+rPT2 -263.21355001 0.00052583 +# E+PT2 -263.55218129 0.00058423 +# E+rPT2 -263.52570115 0.00053892 # ============ ============================= N_det = 10240 N_states = 1 * State 1 - < S^2 > = 3.655102952063299E-002 - E = -262.862662350446 - Variance = 1.61669405475150 - PT norm = 0.315313523798013 - PT2 = -0.385773832247272 - rPT2 = -0.350887662150628 - E+PT2 = -263.248436182693 +/- 5.781130394262960E-004 - E+rPT2 = -263.213550012596 +/- 5.258333145133153E-004 + < S^2 > = 3.487309027828076E-002 + E = -263.210733550830 + Variance = 1.48429437940427 + PT norm = 0.289952717323247 + PT2 = -0.341447741887804 + rPT2 = -0.314967603394747 + E+PT2 = -263.552181292718 +/- 5.842273406674319E-004 + E+rPT2 = -263.525701154225 +/- 5.389190284590383E-004 ----- Energy components @@ -2081,10 +2076,10 @@ Summary at N_det = 10240 --------- Vnn = 209.082044377177 - Ven = -1032.01936458799 - Vee = 297.066096656430 + Ven = -1032.20748369159 + Vee = 296.901174248540 Vecp = 0.000000000000000E+000 - T = 263.008561203936 + T = 263.013531515043 @@ -2097,20 +2092,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.4118 -263.28622079 - -0.4657 -263.30314287 - -0.5124 -263.31877349 - -0.4926 -263.40197752 - -0.5961 -263.31996339 - -0.6238 -263.29444805 - -0.6434 -263.28382449 + -0.3761 -263.59433334 + -0.4382 -263.58846951 + -0.4959 -263.58644695 + -0.5464 -263.58358396 + -0.5866 -263.58288528 + -0.6190 -263.58354091 + -0.6422 -263.58542289 =========== =================== -* Number of unique alpha determinants 3426 -* Number of unique beta determinants 3426 +* Number of unique alpha determinants 3222 +* Number of unique beta determinants 3220 -.. >>>>> [ RES MEM : 2.271122 GB ] [ VIRT MEM : 9.044720 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 67.704947 s ] [ CPU TIME: 4374.123165 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.198387 GB ] [ VIRT MEM : 8.432312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.780511 s ] [ CPU TIME: 4901.192251 s ] <<<<< .. Davidson Diagonalization @@ -2120,86 +2115,87 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 20480 * Number of threads for diagonalization 72 -* Memory(Gb) 0.3740615770220757E-01 +* Memory(Gb) 0.3680351004004478E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -262.8626690041 0.036556 0.217E-01 - 2 -262.9330888801 0.028433 0.123E-02 - 3 -262.9342002994 0.027335 0.225E-03 - 4 -262.9343960028 0.027378 0.581E-04 - 5 -262.9344601010 0.027469 0.157E-04 - 6 -262.9344809934 0.027426 0.111E-05 - 7 -262.9344825508 0.027438 0.924E-07 - 8 -262.9344827142 0.027447 0.880E-08 - 9 -262.9344827280 0.027448 0.492E-09 - 10 -262.9344827287 0.027448 0.274E-10 + 1 -263.2107647041 0.034865 0.211E-01 + 2 -263.2818581079 0.025733 0.121E-02 + 3 -263.2829418674 0.024756 0.114E-03 + 4 -263.2830999230 0.024921 0.328E-05 + 5 -263.2831065740 0.024912 0.240E-06 + 6 -263.2831070072 0.024907 0.130E-07 + 7 -263.2831070342 0.024907 0.568E-09 + 8 -263.2831070354 0.024907 0.194E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 2.298210 GB ] [ VIRT MEM : 9.163841 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 68.130822 s ] [ CPU TIME: 4404.667491 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.216537 GB ] [ VIRT MEM : 8.456104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.156720 s ] [ CPU TIME: 4928.212565 s ] <<<<< .. -.. >>>>> [ RES MEM : 2.288151 GB ] [ VIRT MEM : 9.149971 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 68.132551 s ] [ CPU TIME: 4404.792070 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.208427 GB ] [ VIRT MEM : 8.442234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.158277 s ] [ CPU TIME: 4928.324977 s ] <<<<< .. -* Energy of state 1 -262.9344827287357 -* S^2 of state 1 0.2744823602951708E-01 +* Energy of state 1 -263.2831070354467 +* S^2 of state 1 0.2490747461167474E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.291241 GB ] [ VIRT MEM : 9.149971 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 68.537989 s ] [ CPU TIME: 4422.924030 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.212650 GB ] [ VIRT MEM : 8.442234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.876586 s ] [ CPU TIME: 4967.872952 s ] <<<<< .. * Number of generators 20480 -.. >>>>> [ RES MEM : 2.291241 GB ] [ VIRT MEM : 9.149971 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 68.538416 s ] [ CPU TIME: 4422.955112 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.212650 GB ] [ VIRT MEM : 8.442234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.877015 s ] [ CPU TIME: 4967.904821 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 -* PT2 Energy denominator -262.9344827287357 +* PT2 Energy denominator -263.2831070354467 -.. >>>>> [ RES MEM : 2.282276 GB ] [ VIRT MEM : 9.141922 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 68.551396 s ] [ CPU TIME: 4423.886698 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.213711 GB ] [ VIRT MEM : 8.438328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.888935 s ] [ CPU TIME: 4968.760328 s ] <<<<< .. * Number of generators 20480 -.. >>>>> [ RES MEM : 2.282276 GB ] [ VIRT MEM : 9.141922 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 68.551826 s ] [ CPU TIME: 4423.917637 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.213711 GB ] [ VIRT MEM : 8.438328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.889354 s ] [ CPU TIME: 4968.790778 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 -* Number of tasks 21396 -* Number of fragmented tasks 458 +* Number of tasks 21378 +* Number of fragmented tasks 449 * Number of threads for PT2 72 * Memory (Gb) 0.2277225911617279 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -263.2450164152 0.171E-02 1.4034149552 0.0739196075 10.0759 - 6 -263.2451018461 0.566E-03 1.4051885171 0.0738726722 11.7572 - 7 -263.2455693025 0.681E-03 1.4082378093 0.0739350785 13.1256 - 8 -263.2457167080 0.571E-03 1.4087325359 0.0739728698 14.7392 + 3 -263.5529142940 0.986E-03 1.2749790259 0.0609080150 11.0702 + 7 -263.5544622416 0.661E-03 1.2814335607 0.0613017159 13.0229 + 8 -263.5545356807 0.591E-03 1.2829104699 0.0612828767 14.6638 + 9 -263.5548591350 0.615E-03 1.2840402979 0.0613614416 16.3685 + 12 -263.5553436217 0.485E-03 1.2866154793 0.0614513077 18.5578 + 14 -263.5550950281 0.529E-03 1.2851400797 0.0614090708 19.9914 + 15 -263.5550517211 0.478E-03 1.2848006094 0.0614018495 21.5414 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.511913 GB ] [ VIRT MEM : 9.344143 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 83.367626 s ] [ CPU TIME: 5479.743531 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.422878 GB ] [ VIRT MEM : 8.620720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.510457 s ] [ CPU TIME: 6510.290687 s ] <<<<< .. * Number of generators 20480 -.. >>>>> [ RES MEM : 2.511913 GB ] [ VIRT MEM : 9.344143 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 83.368084 s ] [ CPU TIME: 5479.776483 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.422878 GB ] [ VIRT MEM : 8.620720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.510891 s ] [ CPU TIME: 6510.321872 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 @@ -2207,7 +2203,7 @@ Iter Energy S^2 Residual Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.6899986838730817 +* Correlation ratio 0.6935723813576192 Summary at N_det = 20480 ----------------------------------- @@ -2215,26 +2211,26 @@ Summary at N_det = 20480 # ============ ============================= State 1 # ============ ============================= -# E -262.93448273 -# PT2 -0.31123398 0.00057105 -# rPT2 -0.28979687 0.00053172 +# E -263.28310704 +# PT2 -0.27203536 0.00045640 +# rPT2 -0.25629259 0.00042998 # -# E+PT2 -263.24571671 0.00057105 -# E+rPT2 -263.22427960 0.00053172 +# E+PT2 -263.55514240 0.00045640 +# E+rPT2 -263.53939963 0.00042998 # ============ ============================= N_det = 20480 N_states = 1 * State 1 - < S^2 > = 2.744823602951708E-002 - E = -262.934482728736 - Variance = 1.40873253593332 - PT norm = 0.271979539307347 - PT2 = -0.311233979218486 - rPT2 = -0.289796872872509 - E+PT2 = -263.245716707954 +/- 5.710528937485251E-004 - E+rPT2 = -263.224279601608 +/- 5.317200367025030E-004 + < S^2 > = 2.490747461167474E-002 + E = -263.283107035447 + Variance = 1.28505970850879 + PT norm = 0.247840666098881 + PT2 = -0.272035363720603 + rPT2 = -0.256292592320816 + E+PT2 = -263.555142399167 +/- 4.563962173448794E-004 + E+rPT2 = -263.539399627768 +/- 4.299844258074840E-004 ----- Energy components @@ -2244,10 +2240,10 @@ Summary at N_det = 20480 --------- Vnn = 209.082044377177 - Ven = -1031.99254417080 - Vee = 296.943057553240 + Ven = -1032.17530359248 + Vee = 296.780727287526 Vecp = 0.000000000000000E+000 - T = 263.032959511645 + T = 263.029424892331 @@ -2260,20 +2256,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.3509 -263.27517764 - -0.4118 -263.28005121 - -0.4657 -263.29073287 - -0.5124 -263.30250019 - -0.4926 -263.35659565 - -0.5961 -263.31751117 - -0.6238 -263.30106614 + -0.3150 -263.59923459 + -0.3761 -263.59702857 + -0.4382 -263.59293464 + -0.4959 -263.59057577 + -0.5464 -263.58794527 + -0.5866 -263.58683673 + -0.6190 -263.58682980 =========== =================== -* Number of unique alpha determinants 6199 -* Number of unique beta determinants 6198 +* Number of unique alpha determinants 5773 +* Number of unique beta determinants 5773 -.. >>>>> [ RES MEM : 2.515575 GB ] [ VIRT MEM : 9.344143 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 83.557452 s ] [ CPU TIME: 5493.227841 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.425560 GB ] [ VIRT MEM : 8.620720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.832630 s ] [ CPU TIME: 6533.002028 s ] <<<<< .. Davidson Diagonalization @@ -2283,106 +2279,101 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 40960 * Number of threads for diagonalization 72 -* Memory(Gb) 0.7275867462158203E-01 +* Memory(Gb) 0.7150020450353622E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -262.9344839861 0.027449 0.180E-01 - 2 -262.9983745380 0.019280 0.989E-03 - 3 -262.9996224448 0.018598 0.138E-03 - 4 -262.9998463642 0.018834 0.288E-04 - 5 -262.9999185056 0.018896 0.177E-04 - 6 -262.9999354534 0.018932 0.212E-05 - 7 -262.9999385165 0.018963 0.146E-06 - 8 -262.9999387715 0.018964 0.112E-07 - 9 -262.9999387899 0.018965 0.960E-09 - 10 -262.9999387916 0.018965 0.722E-10 + 1 -263.2831105127 0.024908 0.165E-01 + 2 -263.3441809465 0.015013 0.726E-03 + 3 -263.3451268393 0.014461 0.119E-03 + 4 -263.3452649657 0.014542 0.332E-05 + 5 -263.3452723348 0.014542 0.226E-06 + 6 -263.3452727777 0.014538 0.126E-07 + 7 -263.3452728057 0.014538 0.680E-09 + 8 -263.3452728073 0.014538 0.356E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 2.555901 GB ] [ VIRT MEM : 9.386990 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 84.772762 s ] [ CPU TIME: 5580.496554 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.461750 GB ] [ VIRT MEM : 8.672001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.962754 s ] [ CPU TIME: 6614.140107 s ] <<<<< .. -.. >>>>> [ RES MEM : 2.535873 GB ] [ VIRT MEM : 9.359150 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 84.775809 s ] [ CPU TIME: 5580.715888 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.445465 GB ] [ VIRT MEM : 8.644161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.965312 s ] [ CPU TIME: 6614.324245 s ] <<<<< .. -* Energy of state 1 -262.9999387916045 -* S^2 of state 1 0.1896491360948896E-01 +* Energy of state 1 -263.3452728072571 +* S^2 of state 1 0.1453817931326483E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.523663 GB ] [ VIRT MEM : 9.344418 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 85.564461 s ] [ CPU TIME: 5614.698656 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.431507 GB ] [ VIRT MEM : 8.626411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.916989 s ] [ CPU TIME: 6662.133972 s ] <<<<< .. * Number of generators 40960 -.. >>>>> [ RES MEM : 2.523663 GB ] [ VIRT MEM : 9.344418 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 85.564958 s ] [ CPU TIME: 5614.734517 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.431507 GB ] [ VIRT MEM : 8.626411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.917455 s ] [ CPU TIME: 6662.167863 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 -* PT2 Energy denominator -262.9999387916045 +* PT2 Energy denominator -263.3452728072571 -.. >>>>> [ RES MEM : 2.527767 GB ] [ VIRT MEM : 9.349323 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 85.582841 s ] [ CPU TIME: 5616.018309 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.431156 GB ] [ VIRT MEM : 8.626411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.931800 s ] [ CPU TIME: 6663.197486 s ] <<<<< .. * Number of generators 40960 -.. >>>>> [ RES MEM : 2.527767 GB ] [ VIRT MEM : 9.349323 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 85.583303 s ] [ CPU TIME: 5616.051809 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.431156 GB ] [ VIRT MEM : 8.626411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.932259 s ] [ CPU TIME: 6663.230758 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 -* Number of tasks 52109 -* Number of fragmented tasks 9436 +* Number of tasks 51485 +* Number of fragmented tasks 8938 * Number of threads for PT2 72 * Memory (Gb) 0.4496032416820526 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -263.2517054550 0.366E-02 1.2256301134 0.0553912504 11.2933 - 5 -263.2510634680 0.188E-02 1.2259334373 0.0551484857 13.8690 - 6 -263.2509263445 0.152E-02 1.2230490505 0.0551920485 15.7861 - 7 -263.2504641491 0.136E-02 1.2227384205 0.0550248810 17.2336 - 8 -263.2503906001 0.105E-02 1.2228469070 0.0549788738 18.8389 - 9 -263.2496222286 0.122E-02 1.2176023759 0.0548654029 20.6533 - 11 -263.2494255650 0.828E-03 1.2167763405 0.0548250175 22.7601 - 12 -263.2492851350 0.703E-03 1.2155005943 0.0548271488 24.3094 - 14 -263.2494733080 0.617E-03 1.2164727718 0.0548665776 27.1622 - 17 -263.2497640677 0.763E-03 1.2176357849 0.0549319806 28.8744 - 18 -263.2500024178 0.759E-03 1.2194484908 0.0549613496 30.3285 - 19 -263.2500663017 0.720E-03 1.2195607036 0.0549828161 31.7852 - 20 -263.2503874653 0.703E-03 1.2218002549 0.0550253342 33.2317 - 22 -263.2504515593 0.660E-03 1.2222553010 0.0550355996 34.7492 - 24 -263.2504600848 0.612E-03 1.2223671867 0.0550400139 37.2874 - 27 -263.2505151700 0.584E-03 1.2227699931 0.0550449211 39.9503 - 28 -263.2506060686 0.563E-03 1.2235147683 0.0550505340 42.6894 - 30 -263.2508710162 0.556E-03 1.2249912323 0.0551030600 44.5212 - 32 -263.2509128300 0.540E-03 1.2253564659 0.0551077374 47.1172 - 34 -263.2508633062 0.505E-03 1.2250193902 0.0550967915 49.2822 - 35 -263.2509975028 0.508E-03 1.2257462166 0.0551210630 50.9567 - 38 -263.2510498980 0.468E-03 1.2259126652 0.0551372187 52.4782 - 40 -263.2511224765 0.451E-03 1.2257945025 0.0551706496 54.3534 - 41 -263.2511600212 0.442E-03 1.2256719023 0.0551905343 55.9156 + 3 -263.5589706068 0.303E-02 1.0985405160 0.0442484427 13.3190 + 6 -263.5598805815 0.166E-02 1.1010366299 0.0445017757 16.4413 + 8 -263.5595635821 0.118E-02 1.0974430630 0.0445000146 19.3233 + 9 -263.5595523948 0.105E-02 1.0975340356 0.0444951398 21.2652 + 11 -263.5598571476 0.879E-03 1.0998246217 0.0445291225 22.9571 + 12 -263.5600485341 0.824E-03 1.1008393786 0.0445583522 26.7580 + 15 -263.5594934073 0.724E-03 1.0967363331 0.0444931159 28.6251 + 17 -263.5594640191 0.638E-03 1.0964957102 0.0444935315 29.9374 + 18 -263.5596418308 0.628E-03 1.0977658048 0.0445193427 31.6958 + 19 -263.5596153656 0.587E-03 1.0974199113 0.0445160180 32.8236 + 20 -263.5597266653 0.567E-03 1.0975566883 0.0445510846 34.6354 + 21 -263.5597912646 0.543E-03 1.0980333181 0.0445599546 35.6531 + 23 -263.5598346862 0.487E-03 1.0976047845 0.0445885126 37.2625 + 24 -263.5596884298 0.484E-03 1.0967466273 0.0445610428 38.6277 + 26 -263.5596747561 0.454E-03 1.0972018888 0.0445427292 39.9761 + 27 -263.5598293568 0.449E-03 1.0978868918 0.0445782205 41.5313 + 28 -263.5598005346 0.433E-03 1.0978452950 0.0445687912 42.9840 + 29 -263.5596692746 0.439E-03 1.0968275035 0.0445531821 44.2861 + 30 -263.5597169511 0.426E-03 1.0973286803 0.0445524054 46.0702 + 31 -263.5596457484 0.399E-03 1.0968469644 0.0445422248 47.2964 + 32 -263.5596155267 0.387E-03 1.0965376373 0.0445404298 48.7758 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.812634 GB ] [ VIRT MEM : 9.574963 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 142.111114 s ] [ CPU TIME: 9649.217233 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.721748 GB ] [ VIRT MEM : 8.861828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.690096 s ] [ CPU TIME: 10284.471534 s ] <<<<< .. * Number of generators 40960 -.. >>>>> [ RES MEM : 2.812634 GB ] [ VIRT MEM : 9.574963 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 142.111576 s ] [ CPU TIME: 9649.250825 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.721748 GB ] [ VIRT MEM : 8.861828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.690536 s ] [ CPU TIME: 10284.504466 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 @@ -2390,7 +2381,7 @@ Iter Energy S^2 Residual Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.7490567454618200 +* Correlation ratio 0.7578692891047404 Summary at N_det = 40960 ----------------------------------- @@ -2398,26 +2389,26 @@ Summary at N_det = 40960 # ============ ============================= State 1 # ============ ============================= -# E -262.99993879 -# PT2 -0.25115451 0.00045712 -# rPT2 -0.23802086 0.00043321 +# E -263.34527281 +# PT2 -0.21433426 0.00037530 +# rPT2 -0.20519544 0.00035930 # -# E+PT2 -263.25109330 0.00045712 -# E+rPT2 -263.23795965 0.00043321 +# E+PT2 -263.55960707 0.00037530 +# E+rPT2 -263.55046825 0.00035930 # ============ ============================= N_det = 40960 N_states = 1 * State 1 - < S^2 > = 1.896491360948896E-002 - E = -262.999938791605 - Variance = 1.22526143879361 - PT norm = 0.234901208743692 - PT2 = -0.251154508601400 - rPT2 = -0.238020856250289 - E+PT2 = -263.251093300206 +/- 4.571155592383385E-004 - E+rPT2 = -263.237959647855 +/- 4.332115613656649E-004 + < S^2 > = 1.453817931326483E-002 + E = -263.345272807257 + Variance = 1.09653381874183 + PT norm = 0.211038301658386 + PT2 = -0.214334261810803 + rPT2 = -0.205195438745966 + E+PT2 = -263.559607069068 +/- 3.752975203182324E-004 + E+rPT2 = -263.550468246003 +/- 3.592955166913569E-004 ----- Energy components @@ -2427,10 +2418,10 @@ Summary at N_det = 40960 --------- Vnn = 209.082044377177 - Ven = -1031.97556494034 - Vee = 296.835777678900 + Ven = -1032.18098153542 + Vee = 296.691420579912 Vecp = 0.000000000000000E+000 - T = 263.057804092657 + T = 263.062243771073 @@ -2443,20 +2434,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.2898 -263.30084854 - -0.3509 -263.28825513 - -0.4118 -263.28646147 - -0.4657 -263.29142050 - -0.5124 -263.29888562 - -0.4926 -263.33653612 - -0.5961 -263.31422353 + -0.2563 -263.59491749 + -0.3150 -263.59696819 + -0.3761 -263.59652503 + -0.4382 -263.59413561 + -0.4959 -263.59233558 + -0.5464 -263.59025175 + -0.5866 -263.58918551 =========== =================== -* Number of unique alpha determinants 11626 -* Number of unique beta determinants 11628 +* Number of unique alpha determinants 11346 +* Number of unique beta determinants 11338 -.. >>>>> [ RES MEM : 2.816879 GB ] [ VIRT MEM : 9.574963 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 142.545181 s ] [ CPU TIME: 9680.187273 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.727467 GB ] [ VIRT MEM : 8.861828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.328858 s ] [ CPU TIME: 10330.140466 s ] <<<<< .. Davidson Diagonalization @@ -2466,117 +2457,111 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 81920 * Number of threads for diagonalization 72 -* Memory(Gb) 0.1431180723011494 +* Memory(Gb) 0.1422850005328655 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -262.9999410461 0.018964 0.133E-01 - 2 -263.0509503010 0.011479 0.119E-02 - 3 -263.0523869805 0.011285 0.213E-03 - 4 -263.0528992801 0.011540 0.158E-03 - 5 -263.0531731169 0.011786 0.374E-04 - 6 -263.0532311926 0.011783 0.280E-05 - 7 -263.0532364800 0.011776 0.204E-06 - 8 -263.0532369136 0.011771 0.168E-07 - 9 -263.0532369495 0.011768 0.187E-08 - 10 -263.0532369532 0.011766 0.201E-09 - 11 -263.0532369536 0.011766 0.169E-10 + 1 -263.3452732682 0.014538 0.105E-01 + 2 -263.3874582868 0.006964 0.364E-03 + 3 -263.3882431347 0.006704 0.679E-04 + 4 -263.3883154521 0.006740 0.463E-05 + 5 -263.3883240079 0.006746 0.648E-06 + 6 -263.3883250258 0.006746 0.468E-07 + 7 -263.3883251374 0.006747 0.367E-08 + 8 -263.3883251463 0.006748 0.231E-09 + 9 -263.3883251469 0.006748 0.140E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 2.901611 GB ] [ VIRT MEM : 9.672455 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 146.514961 s ] [ CPU TIME: 9965.281925 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.817303 GB ] [ VIRT MEM : 8.969238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.221346 s ] [ CPU TIME: 10609.687148 s ] <<<<< .. -.. >>>>> [ RES MEM : 2.857666 GB ] [ VIRT MEM : 9.616783 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 146.521068 s ] [ CPU TIME: 9965.721511 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.780708 GB ] [ VIRT MEM : 8.913567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.226650 s ] [ CPU TIME: 10610.067699 s ] <<<<< .. -* Energy of state 1 -263.0532369536448 -* S^2 of state 1 0.1176607000675192E-01 +* Energy of state 1 -263.3883251468607 +* S^2 of state 1 0.6747876050102050E-02 * Saved determinants 81920 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 2.827526 GB ] [ VIRT MEM : 9.581589 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 147.651773 s ] [ CPU TIME: 10011.650431 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.750748 GB ] [ VIRT MEM : 8.878368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.704725 s ] [ CPU TIME: 10673.466199 s ] <<<<< .. * Number of generators 81920 -.. >>>>> [ RES MEM : 2.827526 GB ] [ VIRT MEM : 9.581589 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 147.652311 s ] [ CPU TIME: 10011.690348 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.750748 GB ] [ VIRT MEM : 8.878368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.705300 s ] [ CPU TIME: 10673.507936 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 -* PT2 Energy denominator -263.0532369536448 +* PT2 Energy denominator -263.3883251468607 -.. >>>>> [ RES MEM : 2.837200 GB ] [ VIRT MEM : 9.591377 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 147.680606 s ] [ CPU TIME: 10013.721171 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.759979 GB ] [ VIRT MEM : 8.888157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.734937 s ] [ CPU TIME: 10675.635798 s ] <<<<< .. * Number of generators 81920 -.. >>>>> [ RES MEM : 2.837200 GB ] [ VIRT MEM : 9.591377 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 147.681166 s ] [ CPU TIME: 10013.761498 s ] <<<<< .. +.. >>>>> [ RES MEM : 2.759979 GB ] [ VIRT MEM : 8.888157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.735494 s ] [ CPU TIME: 10675.676182 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 -* Number of tasks 113082 -* Number of fragmented tasks 13670 +* Number of tasks 109176 +* Number of fragmented tasks 11852 * Number of threads for PT2 72 * Memory (Gb) 0.8933645427227020 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -263.2587851754 0.200E-02 1.0751210911 0.0419078487 16.6075 - 4 -263.2589276390 0.126E-02 1.0788267325 0.0418460775 19.2283 - 5 -263.2587614726 0.921E-03 1.0761088315 0.0418789481 21.0704 - 6 -263.2591016992 0.856E-03 1.0763435210 0.0420098575 23.7656 - 7 -263.2589474345 0.734E-03 1.0727246158 0.0420854763 26.1463 - 8 -263.2589986204 0.635E-03 1.0743010265 0.0420509780 29.4562 - 9 -263.2585243769 0.742E-03 1.0720665412 0.0419689417 32.1505 - 11 -263.2577130904 0.886E-03 1.0674821181 0.0418326404 33.2758 - 12 -263.2579974914 0.858E-03 1.0695215769 0.0418792546 36.8783 - 14 -263.2577123871 0.852E-03 1.0668384509 0.0418583937 41.1473 - 16 -263.2575947293 0.795E-03 1.0668189242 0.0418289634 43.3928 - 18 -263.2576118482 0.794E-03 1.0671893965 0.0418232934 46.8382 - 20 -263.2576248078 0.712E-03 1.0670156359 0.0418298186 49.8778 - 21 -263.2574573937 0.693E-03 1.0661455489 0.0417964343 51.0259 - 22 -263.2573630909 0.667E-03 1.0658445742 0.0417668870 52.2343 - 23 -263.2573344525 0.637E-03 1.0653879168 0.0417692769 54.4283 - 24 -263.2574061475 0.613E-03 1.0653615618 0.0417952491 55.6457 - 25 -263.2574444289 0.589E-03 1.0659663418 0.0417878798 57.6382 - 26 -263.2574998047 0.568E-03 1.0662063672 0.0417993057 58.8452 - 27 -263.2575186325 0.547E-03 1.0662867777 0.0418042758 61.1945 - 29 -263.2576714288 0.522E-03 1.0672517953 0.0418262395 69.3877 - 32 -263.2577725066 0.492E-03 1.0665601309 0.0418853598 71.5673 - 34 -263.2576645217 0.494E-03 1.0658724836 0.0418686537 73.8873 - 35 -263.2576619331 0.480E-03 1.0655039168 0.0418779481 75.5695 - 36 -263.2577347861 0.472E-03 1.0660134735 0.0418872267 77.2167 - 37 -263.2577124894 0.440E-03 1.0663981881 0.0418639692 78.8672 - 39 -263.2578569892 0.430E-03 1.0670194485 0.0418958892 82.3042 - 41 -263.2577902666 0.413E-03 1.0668517269 0.0418757158 84.7492 - 42 -263.2579352782 0.394E-03 1.0676186841 0.0419047007 86.9092 - 43 -263.2579324373 0.385E-03 1.0676156698 0.0419049917 88.6024 - 45 -263.2579223927 0.377E-03 1.0679328927 0.0418864985 89.8722 - 46 -263.2579453061 0.369E-03 1.0677824246 0.0418986003 90.8902 - 47 -263.2579146439 0.355E-03 1.0674098470 0.0419003552 92.8122 - 48 -263.2579770352 0.353E-03 1.0676028710 0.0419172778 95.4039 + 3 -263.5640777672 0.148E-02 0.9556877465 0.0342286030 18.0853 + 4 -263.5637067622 0.855E-03 0.9542040236 0.0341052272 21.2752 + 5 -263.5642139309 0.805E-03 0.9583859047 0.0341860135 24.3254 + 6 -263.5648453043 0.929E-03 0.9639620921 0.0342662138 26.8991 + 7 -263.5648434248 0.778E-03 0.9617014525 0.0343258791 29.6999 + 8 -263.5646141558 0.709E-03 0.9612201676 0.0342582783 31.8102 + 9 -263.5646436324 0.608E-03 0.9629880177 0.0342045893 36.1893 + 12 -263.5649341303 0.565E-03 0.9651561185 0.0342348824 40.1447 + 13 -263.5651011247 0.546E-03 0.9663646517 0.0342539191 41.9093 + 14 -263.5650308533 0.520E-03 0.9649021047 0.0342825556 46.8931 + 17 -263.5651509012 0.557E-03 0.9652479221 0.0343207810 48.5272 + 18 -263.5648338277 0.586E-03 0.9630418389 0.0342778003 51.8513 + 19 -263.5647200347 0.565E-03 0.9623768797 0.0342575078 54.0720 + 20 -263.5644783649 0.589E-03 0.9605791805 0.0342256041 58.1157 + 23 -263.5641124121 0.520E-03 0.9583154974 0.0341663887 59.1231 + 24 -263.5642027451 0.488E-03 0.9581430365 0.0342061096 62.0737 + 25 -263.5640763584 0.485E-03 0.9572473009 0.0341879658 63.3781 + 27 -263.5641802551 0.461E-03 0.9578449668 0.0342086467 67.4453 + 28 -263.5642141468 0.446E-03 0.9574552766 0.0342318821 68.8493 + 29 -263.5643347977 0.447E-03 0.9581985150 0.0342570318 71.4030 + 30 -263.5643969105 0.436E-03 0.9583008425 0.0342734616 72.8166 + 31 -263.5644628468 0.427E-03 0.9587336149 0.0342827717 74.7103 + 32 -263.5645302824 0.397E-03 0.9595640050 0.0342812185 77.4311 + 33 -263.5645986077 0.391E-03 0.9594506674 0.0343100206 79.4913 + 34 -263.5646429559 0.355E-03 0.9599748953 0.0343107705 81.7861 + 37 -263.5646982869 0.332E-03 0.9605182181 0.0343142094 85.1275 + 38 -263.5647440151 0.326E-03 0.9606546701 0.0343259556 86.8370 + 40 -263.5648740325 0.326E-03 0.9609388829 0.0343619812 90.3066 + 41 -263.5648501905 0.319E-03 0.9609413562 0.0343524306 91.4748 + 42 -263.5646815195 0.327E-03 0.9601164225 0.0343168146 94.7808 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 3.378162 GB ] [ VIRT MEM : 10.015438 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 243.406479 s ] [ CPU TIME: 16847.946264 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.445431 GB ] [ VIRT MEM : 9.409210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.822772 s ] [ CPU TIME: 17468.240734 s ] <<<<< .. * Number of generators 81920 -.. >>>>> [ RES MEM : 3.378162 GB ] [ VIRT MEM : 10.015438 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 243.407065 s ] [ CPU TIME: 16847.988173 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.445431 GB ] [ VIRT MEM : 9.409210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.823327 s ] [ CPU TIME: 17468.281206 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 @@ -2584,7 +2569,7 @@ Iter Energy S^2 Residual Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.7953699580937734 +* Correlation ratio 0.8007696693383287 Summary at N_det = 81920 ----------------------------------- @@ -2592,26 +2577,26 @@ Summary at N_det = 81920 # ============ ============================= State 1 # ============ ============================= -# E -263.05323695 -# PT2 -0.20474008 0.00035277 -# rPT2 -0.19650320 0.00033858 +# E -263.38832515 +# PT2 -0.17635637 0.00032705 +# rPT2 -0.17050518 0.00031620 # -# E+PT2 -263.25797704 0.00035277 -# E+rPT2 -263.24974016 0.00033858 +# E+PT2 -263.56468152 0.00032705 +# E+rPT2 -263.55883032 0.00031620 # ============ ============================= N_det = 81920 N_states = 1 * State 1 - < S^2 > = 1.176607000675192E-002 - E = -263.053236953645 - Variance = 1.06760287096236 - PT norm = 0.204737094265387 - PT2 = -0.204740081589145 - rPT2 = -0.196503202276954 - E+PT2 = -263.257977035234 +/- 3.527718785792967E-004 - E+rPT2 = -263.249740155922 +/- 3.385795457149219E-004 + < S^2 > = 6.747876050102050E-003 + E = -263.388325146861 + Variance = 0.960116422540701 + PT norm = 0.185247981255580 + PT2 = -0.176356372622488 + rPT2 = -0.170505178046085 + E+PT2 = -263.564681519483 +/- 3.270542640567803E-004 + E+rPT2 = -263.558830324907 +/- 3.162031782265293E-004 ----- Energy components @@ -2621,10 +2606,10 @@ Summary at N_det = 81920 --------- Vnn = 209.082044377177 - Ven = -1031.99678993012 - Vee = 296.768743923111 + Ven = -1032.16619975166 + Vee = 296.617423856760 Vecp = 0.000000000000000E+000 - T = 263.092764676190 + T = 263.078406370866 @@ -2637,20 +2622,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.2380 -263.30549734 - -0.2898 -263.30313234 - -0.3509 -263.29464239 - -0.4118 -263.29161163 - -0.4657 -263.29392415 - -0.5124 -263.29880091 - -0.4926 -263.32668266 + -0.2052 -263.59993056 + -0.2563 -263.59712503 + -0.3150 -263.59754074 + -0.3761 -263.59707399 + -0.4382 -263.59526581 + -0.4959 -263.59375699 + -0.5464 -263.59201190 =========== =================== -* Number of unique beta determinants 22409 -* Number of unique alpha determinants 22363 +* Number of unique beta determinants 23193 +* Number of unique alpha determinants 23288 -.. >>>>> [ RES MEM : 3.370758 GB ] [ VIRT MEM : 10.005802 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 244.753970 s ] [ CPU TIME: 16944.214362 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.434589 GB ] [ VIRT MEM : 9.393169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.514718 s ] [ CPU TIME: 17589.422201 s ] <<<<< .. Davidson Diagonalization @@ -2660,135 +2645,135 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 163840 * Number of threads for diagonalization 72 -* Memory(Gb) 0.2836093977093697 +* Memory(Gb) 0.2862061001360416 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -263.0532381143 0.011766 0.873E-02 - 2 -263.0890009552 0.006451 0.119E-02 - 3 -263.0903587236 0.006549 0.270E-03 - 4 -263.0910037126 0.006986 0.193E-03 - 5 -263.0914552872 0.007243 0.550E-04 - 6 -263.0915476553 0.007120 0.589E-05 - 7 -263.0915596306 0.006987 0.866E-06 - 8 -263.0915612993 0.006934 0.104E-06 - 9 -263.0915615084 0.006916 0.105E-07 - 10 -263.0915615291 0.006912 0.107E-08 - 11 -263.0915615312 0.006912 0.119E-09 - 12 -263.0915615314 0.006912 0.108E-10 + 1 -263.3883252472 0.006748 0.552E-02 + 2 -263.4111564255 0.003689 0.458E-03 + 3 -263.4119330583 0.003673 0.640E-04 + 4 -263.4120716552 0.003775 0.168E-04 + 5 -263.4121016310 0.003824 0.118E-05 + 6 -263.4121044871 0.003831 0.150E-06 + 7 -263.4121047811 0.003833 0.155E-07 + 8 -263.4121048168 0.003831 0.129E-08 + 9 -263.4121048198 0.003831 0.734E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 3.577496 GB ] [ VIRT MEM : 10.229469 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 258.679817 s ] [ CPU TIME: 17928.385920 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.616402 GB ] [ VIRT MEM : 9.616833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269.407592 s ] [ CPU TIME: 18574.244424 s ] <<<<< .. -.. >>>>> [ RES MEM : 3.482357 GB ] [ VIRT MEM : 10.118622 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 258.705079 s ] [ CPU TIME: 17930.200768 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.543316 GB ] [ VIRT MEM : 9.505985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269.417760 s ] [ CPU TIME: 18574.976544 s ] <<<<< .. -* Energy of state 1 -263.0915615314389 -* S^2 of state 1 0.6912061196185844E-02 +* Energy of state 1 -263.4121048197598 +* S^2 of state 1 0.3830526508318957E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 3.412331 GB ] [ VIRT MEM : 10.044888 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 260.852508 s ] [ CPU TIME: 17994.672347 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.472908 GB ] [ VIRT MEM : 9.432251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 272.105002 s ] [ CPU TIME: 18667.038543 s ] <<<<< .. -* Number of generators 163840 +* Number of generators 163839 -.. >>>>> [ RES MEM : 3.412331 GB ] [ VIRT MEM : 10.044888 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 260.853309 s ] [ CPU TIME: 17994.730161 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.472908 GB ] [ VIRT MEM : 9.432251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 272.105779 s ] [ CPU TIME: 18667.094699 s ] <<<<< .. -* Number of selectors 163840 +* Number of selectors 163839 * Number of comb teeth 100 * pt2_n_tasks_max 17 -* PT2 Energy denominator -263.0915615314389 +* PT2 Energy denominator -263.4121048197598 -.. >>>>> [ RES MEM : 3.426262 GB ] [ VIRT MEM : 10.061882 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 260.912237 s ] [ CPU TIME: 17998.961510 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.492542 GB ] [ VIRT MEM : 9.452766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 272.165203 s ] [ CPU TIME: 18671.362053 s ] <<<<< .. -* Number of generators 163840 +* Number of generators 163839 -.. >>>>> [ RES MEM : 3.426262 GB ] [ VIRT MEM : 10.061882 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 260.913003 s ] [ CPU TIME: 17999.016860 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.492542 GB ] [ VIRT MEM : 9.452766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 272.165967 s ] [ CPU TIME: 18671.417352 s ] <<<<< .. -* Number of selectors 163840 +* Number of selectors 163839 * Number of comb teeth 100 * pt2_n_tasks_max 17 -* Number of tasks 230381 -* Number of fragmented tasks 18848 +* Number of tasks 213595 +* Number of fragmented tasks 13864 * Number of threads for PT2 72 -* Memory (Gb) 1.780887144804001 +* Memory (Gb) 1.780887117721140 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -263.2619941761 0.418E-02 0.9341455102 0.0331015521 32.9247 - 5 -263.2625797596 0.223E-02 0.9437179626 0.0329698532 36.7257 - 6 -263.2626886183 0.180E-02 0.9429491792 0.0330346261 39.7737 - 7 -263.2634888404 0.155E-02 0.9497899231 0.0331069085 42.7560 - 8 -263.2628449641 0.150E-02 0.9454840875 0.0329979904 46.8727 - 9 -263.2627929399 0.129E-02 0.9448157284 0.0329947352 50.6987 - 10 -263.2632104950 0.123E-02 0.9471776406 0.0330689643 54.3920 - 12 -263.2634596225 0.980E-03 0.9502104439 0.0330600403 55.9390 - 13 -263.2633519711 0.906E-03 0.9486326553 0.0330762884 61.0499 - 15 -263.2633088094 0.853E-03 0.9480641152 0.0330900899 65.7188 - 17 -263.2633464966 0.745E-03 0.9487062788 0.0330823578 69.7859 - 18 -263.2632823807 0.705E-03 0.9482828230 0.0330702274 75.5157 - 19 -263.2632333471 0.668E-03 0.9475614530 0.0330710765 76.9787 - 21 -263.2630187622 0.608E-03 0.9460602055 0.0330436861 81.5119 - 24 -263.2631313564 0.567E-03 0.9466711726 0.0330676613 85.8448 - 25 -263.2630909659 0.545E-03 0.9465957816 0.0330550340 89.5773 - 26 -263.2629948122 0.533E-03 0.9460144853 0.0330389308 92.5847 - 27 -263.2630633981 0.518E-03 0.9464594714 0.0330494812 95.2368 - 28 -263.2629613684 0.509E-03 0.9458648219 0.0330323585 100.1549 - 30 -263.2630094357 0.496E-03 0.9470526065 0.0330138537 103.4717 - 31 -263.2630669632 0.489E-03 0.9471162908 0.0330360786 104.6799 - 32 -263.2632586748 0.511E-03 0.9475353740 0.0330971131 110.8282 - 34 -263.2632616318 0.481E-03 0.9471267407 0.0331124759 113.2151 - 35 -263.2633565662 0.477E-03 0.9477100692 0.0331280725 116.4387 - 37 -263.2634714861 0.467E-03 0.9483865659 0.0331422732 118.0278 - 38 -263.2635144607 0.457E-03 0.9486965584 0.0331482026 122.8799 - 40 -263.2635227919 0.434E-03 0.9487186686 0.0331515959 126.6523 - 41 -263.2635242634 0.431E-03 0.9486637902 0.0331514438 129.7557 - 42 -263.2635382819 0.421E-03 0.9490414041 0.0331457823 133.3325 - 43 -263.2635296881 0.411E-03 0.9490758362 0.0331431336 134.9787 - 44 -263.2635691868 0.403E-03 0.9493963373 0.0331478807 137.2209 - 46 -263.2633990487 0.372E-03 0.9488129723 0.0331046739 140.1157 - 47 -263.2635081719 0.380E-03 0.9495011489 0.0331239930 144.3898 - 50 -263.2635957493 0.350E-03 0.9499580032 0.0331433571 146.4697 - 51 -263.2636304469 0.345E-03 0.9500113947 0.0331534770 149.3147 - 52 -263.2635528699 0.347E-03 0.9496951702 0.0331370235 150.7477 - 53 -263.2635532440 0.324E-03 0.9496277795 0.0331401047 154.6734 - 56 -263.2634234458 0.322E-03 0.9491444561 0.0331121337 156.1828 - 58 -263.2635492910 0.315E-03 0.9499496382 0.0331320859 158.0316 - 60 -263.2635993613 0.316E-03 0.9499580156 0.0331486172 163.5716 - 62 -263.2636030513 0.310E-03 0.9498934175 0.0331536392 164.9660 - 63 -263.2635514503 0.309E-03 0.9495074581 0.0331464657 168.8754 - 67 -263.2635909600 0.294E-03 0.9498341141 0.0331514919 171.9005 + 3 -263.5682966024 0.249E-02 0.8850427535 0.0290886009 33.2605 + 4 -263.5688445605 0.218E-02 0.8875936926 0.0291939114 41.3922 + 5 -263.5678299386 0.194E-02 0.8807399297 0.0290484556 45.9810 + 7 -263.5688407911 0.148E-02 0.8873889724 0.0292106008 48.3776 + 8 -263.5689714983 0.127E-02 0.8885164759 0.0292140749 52.8403 + 9 -263.5688920503 0.110E-02 0.8897455696 0.0291473168 58.7038 + 10 -263.5686126163 0.102E-02 0.8890303976 0.0290760134 64.8942 + 12 -263.5688160800 0.885E-03 0.8900477355 0.0291084575 68.4923 + 13 -263.5685240316 0.866E-03 0.8887737012 0.0290434285 72.2485 + 14 -263.5689700480 0.857E-03 0.8909915986 0.0291365119 74.2282 + 15 -263.5687297435 0.833E-03 0.8886339098 0.0291179605 76.4040 + 17 -263.5687646472 0.769E-03 0.8894871827 0.0291014596 80.1523 + 18 -263.5686763641 0.716E-03 0.8887389055 0.0290970951 82.0104 + 19 -263.5684122054 0.728E-03 0.8870707596 0.0290546350 85.5794 + 20 -263.5684536773 0.692E-03 0.8873740596 0.0290623895 88.0604 + 21 -263.5684202885 0.655E-03 0.8870861091 0.0290550541 92.3656 + 24 -263.5680419849 0.597E-03 0.8840669544 0.0290190811 97.6539 + 25 -263.5680017862 0.574E-03 0.8835295737 0.0290200704 99.2391 + 26 -263.5679955872 0.551E-03 0.8833175916 0.0290253103 101.3562 + 27 -263.5679529231 0.532E-03 0.8829039511 0.0290228268 108.1824 + 28 -263.5680036584 0.515E-03 0.8837642124 0.0290162299 111.0777 + 29 -263.5680764755 0.502E-03 0.8844546316 0.0290213939 116.0223 + 30 -263.5680533498 0.511E-03 0.8841944228 0.0290243486 118.7463 + 32 -263.5681182724 0.488E-03 0.8840003504 0.0290555156 122.4652 + 33 -263.5681688771 0.495E-03 0.8845988926 0.0290573546 125.9235 + 34 -263.5681582881 0.480E-03 0.8847338218 0.0290492841 129.0863 + 36 -263.5683042866 0.461E-03 0.8860729928 0.0290604746 130.1137 + 37 -263.5684152195 0.462E-03 0.8865346003 0.0290849192 134.4899 + 38 -263.5684291128 0.450E-03 0.8864238476 0.0290916237 136.9183 + 39 -263.5684230350 0.433E-03 0.8865361078 0.0290854535 138.8836 + 40 -263.5684666025 0.424E-03 0.8868243312 0.0290909702 140.8934 + 41 -263.5684163111 0.417E-03 0.8866393456 0.0290787972 145.1903 + 42 -263.5684085242 0.407E-03 0.8865550089 0.0290784649 148.0656 + 43 -263.5685109738 0.384E-03 0.8871464882 0.0290943831 149.6062 + 44 -263.5684911274 0.375E-03 0.8869383554 0.0290920871 150.8273 + 45 -263.5684388231 0.371E-03 0.8868496359 0.0290771612 153.2269 + 47 -263.5684142251 0.350E-03 0.8865941593 0.0290754001 158.6102 + 48 -263.5684426123 0.344E-03 0.8868788470 0.0290770737 160.3162 + 50 -263.5684883669 0.329E-03 0.8868989919 0.0290915595 161.4583 + 51 -263.5684760663 0.323E-03 0.8865574949 0.0290977592 171.2564 + 55 -263.5683354282 0.301E-03 0.8852465733 0.0290864329 172.9813 + 56 -263.5683741618 0.298E-03 0.8855130014 0.0290939639 175.7620 + 58 -263.5684148629 0.286E-03 0.8854063515 0.0291130165 181.5439 + 62 -263.5683581947 0.280E-03 0.8854573196 0.0290912018 184.0124 + 63 -263.5683894780 0.277E-03 0.8857562295 0.0290931789 189.0032 + 68 -263.5684138953 0.267E-03 0.8858984924 0.0290968592 192.9564 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 4.339188 GB ] [ VIRT MEM : 10.704784 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 433.431961 s ] [ CPU TIME: 30318.617034 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.380260 GB ] [ VIRT MEM : 10.129055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 465.718056 s ] [ CPU TIME: 32505.826221 s ] <<<<< .. -* Number of generators 163840 +* Number of generators 163839 -.. >>>>> [ RES MEM : 4.339188 GB ] [ VIRT MEM : 10.704784 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 433.432741 s ] [ CPU TIME: 30318.673607 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.380260 GB ] [ VIRT MEM : 10.129055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 465.718827 s ] [ CPU TIME: 32505.881197 s ] <<<<< .. -* Number of selectors 163840 +* Number of selectors 163839 * Number of comb teeth 100 * pt2_n_tasks_max 17 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.8280955531256031 +* Correlation ratio 0.8236204058546136 Summary at N_det = 163840 ----------------------------------- @@ -2796,26 +2781,26 @@ Summary at N_det = 163840 # ============ ============================= State 1 # ============ ============================= -# E -263.09156153 -# PT2 -0.17202943 0.00029356 -# rPT2 -0.16650939 0.00028414 +# E -263.41210482 +# PT2 -0.15627131 0.00026601 +# rPT2 -0.15185356 0.00025849 # -# E+PT2 -263.26359096 0.00029356 -# E+rPT2 -263.25807093 0.00028414 +# E+PT2 -263.56837613 0.00026601 +# E+rPT2 -263.56395838 0.00025849 # ============ ============================= N_det = 163840 N_states = 1 * State 1 - < S^2 > = 6.912061196185844E-003 - E = -263.091561531439 - Variance = 0.949834114075057 - PT norm = 0.182075511470541 - PT2 = -0.172029428552261 - rPT2 = -0.166509393738260 - E+PT2 = -263.263590959991 +/- 2.935592847418982E-004 - E+rPT2 = -263.258070925177 +/- 2.841396320383707E-004 + < S^2 > = 3.830526508318957E-003 + E = -263.412104819760 + Variance = 0.885614845592542 + PT norm = 0.170564391891527 + PT2 = -0.156271314832697 + rPT2 = -0.151853558936372 + E+PT2 = -263.568376134592 +/- 2.660050848751803E-004 + E+rPT2 = -263.563958378696 +/- 2.584851792967452E-004 ----- Energy components @@ -2825,10 +2810,10 @@ Summary at N_det = 163840 --------- Vnn = 209.082044377177 - Ven = -1031.98666191155 - Vee = 296.699616263035 + Ven = -1032.15033478049 + Vee = 296.564232015958 Vecp = 0.000000000000000E+000 - T = 263.113439739899 + T = 263.091953567595 @@ -2841,20 +2826,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.1965 -263.30431885 - -0.2380 -263.30496459 - -0.2898 -263.30368189 - -0.3509 -263.29761163 - -0.4118 -263.29466253 - -0.4657 -263.29582748 - -0.5124 -263.29927273 + -0.1705 -263.60570881 + -0.2052 -263.60196134 + -0.2563 -263.59892960 + -0.3150 -263.59860439 + -0.3761 -263.59796837 + -0.4382 -263.59637021 + -0.4959 -263.59499939 =========== =================== -* Number of unique beta determinants 45009 -* Number of unique alpha determinants 45018 +* Number of unique beta determinants 46147 +* Number of unique alpha determinants 47048 -.. >>>>> [ RES MEM : 4.364780 GB ] [ VIRT MEM : 10.737564 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 436.984492 s ] [ CPU TIME: 30573.497802 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.424522 GB ] [ VIRT MEM : 10.170086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 469.784868 s ] [ CPU TIME: 32797.395584 s ] <<<<< .. Davidson Diagonalization @@ -2864,125 +2849,133 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 327680 * Number of threads for diagonalization 72 -* Memory(Gb) 0.5676850490272045 +* Memory(Gb) 0.5736819840967655 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -263.0915617154 0.006912 0.448E-02 - 2 -263.1110834027 0.004206 0.485E-03 - 3 -263.1118235011 0.004396 0.122E-03 - 4 -263.1120622231 0.004726 0.608E-04 - 5 -263.1121937076 0.004972 0.173E-04 - 6 -263.1122366233 0.004921 0.357E-05 - 7 -263.1122458252 0.004807 0.793E-06 - 8 -263.1122474140 0.004763 0.859E-07 - 9 -263.1122476007 0.004747 0.862E-08 - 10 -263.1122476206 0.004743 0.112E-08 - 11 -263.1122476231 0.004742 0.152E-09 - 12 -263.1122476234 0.004742 0.193E-10 + 1 -263.4121051020 0.003831 0.265E-02 + 2 -263.4232614315 0.003481 0.491E-03 + 3 -263.4239175175 0.003698 0.104E-03 + 4 -263.4241604922 0.003955 0.389E-04 + 5 -263.4242371240 0.004037 0.277E-05 + 6 -263.4242440328 0.004033 0.488E-06 + 7 -263.4242450406 0.004016 0.661E-07 + 8 -263.4242452179 0.004005 0.843E-08 + 9 -263.4242452414 0.004002 0.925E-09 + 10 -263.4242452442 0.004001 0.128E-09 + 11 -263.4242452445 0.004001 0.123E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 4.700462 GB ] [ VIRT MEM : 11.101982 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 478.289854 s ] [ CPU TIME: 33452.044339 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.759090 GB ] [ VIRT MEM : 10.550903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 510.495239 s ] [ CPU TIME: 35651.736049 s ] <<<<< .. -.. >>>>> [ RES MEM : 4.363716 GB ] [ VIRT MEM : 10.734295 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 478.339653 s ] [ CPU TIME: 33455.621436 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.436920 GB ] [ VIRT MEM : 10.183216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 510.533063 s ] [ CPU TIME: 35654.453031 s ] <<<<< .. -* Energy of state 1 -263.1122476233973 -* S^2 of state 1 0.4741557859710351E-02 +* Energy of state 1 -263.4242452445174 +* S^2 of state 1 0.4001096384394148E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 4.370895 GB ] [ VIRT MEM : 10.734295 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 482.477613 s ] [ CPU TIME: 33551.866695 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.440590 GB ] [ VIRT MEM : 10.183216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.286449 s ] [ CPU TIME: 35759.843533 s ] <<<<< .. * Number of generators 327679 -.. >>>>> [ RES MEM : 4.370895 GB ] [ VIRT MEM : 10.734295 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 482.478744 s ] [ CPU TIME: 33551.948252 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.440590 GB ] [ VIRT MEM : 10.183216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.287602 s ] [ CPU TIME: 35759.925080 s ] <<<<< .. * Number of selectors 327679 * Number of comb teeth 100 * pt2_n_tasks_max 33 -* PT2 Energy denominator -263.1122476233973 +* PT2 Energy denominator -263.4242452445174 -.. >>>>> [ RES MEM : 4.398491 GB ] [ VIRT MEM : 10.764084 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 482.606643 s ] [ CPU TIME: 33561.132213 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.479610 GB ] [ VIRT MEM : 10.223263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.440969 s ] [ CPU TIME: 35770.888040 s ] <<<<< .. * Number of generators 327679 -.. >>>>> [ RES MEM : 4.398491 GB ] [ VIRT MEM : 10.764084 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 482.607754 s ] [ CPU TIME: 33561.213279 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.479610 GB ] [ VIRT MEM : 10.223263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.442113 s ] [ CPU TIME: 35770.970708 s ] <<<<< .. * Number of selectors 327679 * Number of comb teeth 100 * pt2_n_tasks_max 33 -* Number of tasks 443203 -* Number of fragmented tasks 22665 +* Number of tasks 408139 +* Number of fragmented tasks 15404 * Number of threads for PT2 72 * Memory (Gb) 3.555932321883738 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -263.2643115396 0.104E-02 0.8660651841 0.0283498601 56.4353 - 4 -263.2650139479 0.104E-02 0.8693863263 0.0284920739 62.1824 - 6 -263.2657368935 0.932E-03 0.8723317273 0.0286300051 77.8359 - 8 -263.2662207365 0.731E-03 0.8765652129 0.0286859070 81.3975 - 9 -263.2658922934 0.738E-03 0.8740621248 0.0286550841 96.8849 - 13 -263.2666207733 0.916E-03 0.8782098245 0.0288165994 106.7918 - 14 -263.2668114275 0.869E-03 0.8789785427 0.0288648883 113.8054 - 15 -263.2667466002 0.810E-03 0.8786480333 0.0288555651 116.2859 - 17 -263.2669797642 0.745E-03 0.8813273042 0.0288517471 126.0387 - 20 -263.2670634009 0.681E-03 0.8824904073 0.0288370061 135.4651 - 22 -263.2669555339 0.633E-03 0.8824843617 0.0287990941 143.1802 - 25 -263.2669131107 0.576E-03 0.8815293290 0.0288189405 146.5926 - 26 -263.2668908881 0.554E-03 0.8813300268 0.0288180523 153.0785 - 27 -263.2670480005 0.556E-03 0.8825234736 0.0288394984 163.2419 - 28 -263.2670779219 0.536E-03 0.8830509579 0.0288356967 168.6670 - 29 -263.2671547019 0.523E-03 0.8830415827 0.0288636691 171.6029 - 30 -263.2670880713 0.510E-03 0.8826915884 0.0288498415 179.7141 - 33 -263.2671206402 0.465E-03 0.8831564543 0.0288449785 187.6769 - 37 -263.2670305609 0.433E-03 0.8824426705 0.0288324616 202.2539 - 41 -263.2669910499 0.367E-03 0.8818457184 0.0288379819 222.0579 - 45 -263.2668978532 0.389E-03 0.8816632603 0.0288133293 230.2600 - 48 -263.2667614972 0.355E-03 0.8811812501 0.0287725915 236.3469 - 49 -263.2666780308 0.370E-03 0.8806359379 0.0287585611 238.1712 - 51 -263.2666626893 0.359E-03 0.8806077979 0.0287566515 244.0961 - 52 -263.2668198303 0.386E-03 0.8817358026 0.0287794327 248.5207 - 55 -263.2667812657 0.380E-03 0.8814778183 0.0287748305 249.7142 - 58 -263.2667688280 0.364E-03 0.8815307186 0.0287684957 259.7620 - 61 -263.2667764120 0.336E-03 0.8817798082 0.0287621597 267.7619 - 67 -263.2667916876 0.330E-03 0.8811866439 0.0287885663 273.8619 - 68 -263.2667308438 0.331E-03 0.8808258241 0.0287788038 278.3310 - 69 -263.2667561294 0.327E-03 0.8808253315 0.0287880840 285.6292 - 71 -263.2667187094 0.320E-03 0.8803985650 0.0287877800 290.5649 - 75 -263.2667209765 0.311E-03 0.8805326926 0.0287834056 293.0012 - 76 -263.2666805478 0.310E-03 0.8803845933 0.0287733434 303.1539 - 83 -263.2666436194 0.306E-03 0.8800822003 0.0287681249 312.7259 - 84 -263.2666191297 0.303E-03 0.8800029816 0.0287620460 314.0419 - 86 -263.2667161686 0.299E-03 0.8803650577 0.0287855982 324.2407 - 87 -263.2667507851 0.298E-03 0.8805527762 0.0287924064 329.0785 - 92 -263.2666921729 0.288E-03 0.8800743195 0.0287882546 338.6888 - 97 -263.2665811211 0.274E-03 0.8792581804 0.0287753843 342.1381 - 100 -263.2665876841 0.271E-03 0.8792250649 0.0287788825 351.6185 + 3 -263.5702536271 0.122E-02 0.8438310407 0.0265770979 62.7678 + 4 -263.5715856636 0.164E-02 0.8524798857 0.0268239602 74.4251 + 5 -263.5709239655 0.139E-02 0.8498493205 0.0266708463 75.9518 + 6 -263.5725613169 0.206E-02 0.8601462523 0.0269324800 89.0900 + 8 -263.5715564095 0.161E-02 0.8531988312 0.0267835224 93.9849 + 9 -263.5713125143 0.141E-02 0.8525312798 0.0267109485 102.6740 + 11 -263.5718280967 0.124E-02 0.8560073706 0.0267857493 109.7349 + 12 -263.5722829294 0.122E-02 0.8596542328 0.0268367933 112.1199 + 14 -263.5717671095 0.110E-02 0.8567506776 0.0267404599 122.5368 + 18 -263.5721480967 0.931E-03 0.8587309744 0.0268069777 137.2230 + 20 -263.5718700429 0.879E-03 0.8560110540 0.0267875404 152.7207 + 23 -263.5715861557 0.781E-03 0.8540475028 0.0267452404 157.2465 + 26 -263.5713474755 0.725E-03 0.8519052842 0.0267222954 160.2679 + 27 -263.5713483403 0.697E-03 0.8516446124 0.0267310708 176.4231 + 28 -263.5711658923 0.696E-03 0.8503838583 0.0267051332 178.0658 + 30 -263.5714241662 0.664E-03 0.8517288624 0.0267503884 187.0408 + 31 -263.5713193216 0.651E-03 0.8509311120 0.0267356891 189.8483 + 33 -263.5712206530 0.621E-03 0.8501813754 0.0267250112 194.4710 + 34 -263.5711109038 0.613E-03 0.8500747728 0.0266906637 204.9809 + 37 -263.5712874806 0.587E-03 0.8507463743 0.0267343047 206.3419 + 38 -263.5712489930 0.563E-03 0.8504317475 0.0267325342 214.9128 + 40 -263.5713214946 0.537E-03 0.8510052099 0.0267403933 220.9373 + 41 -263.5712550432 0.528E-03 0.8504635523 0.0267316564 230.4839 + 42 -263.5711781398 0.507E-03 0.8499836607 0.0267169594 234.4130 + 44 -263.5712253811 0.486E-03 0.8505077017 0.0267182908 241.6189 + 46 -263.5711736492 0.482E-03 0.8500215665 0.0267144177 243.2939 + 49 -263.5710607296 0.447E-03 0.8493718941 0.0266913387 247.4500 + 52 -263.5711078915 0.420E-03 0.8499499941 0.0266914031 256.1609 + 54 -263.5710573057 0.409E-03 0.8496146258 0.0266832282 263.6979 + 56 -263.5710762716 0.384E-03 0.8494541956 0.0266930038 270.2289 + 58 -263.5709491002 0.393E-03 0.8488203239 0.0266688346 274.9020 + 60 -263.5708572087 0.387E-03 0.8480924832 0.0266580910 283.0970 + 67 -263.5709597845 0.348E-03 0.8484845364 0.0266829129 289.5560 + 70 -263.5709070838 0.335E-03 0.8481278802 0.0266742351 302.7523 + 74 -263.5708990729 0.324E-03 0.8482073899 0.0266703654 308.4710 + 78 -263.5707990510 0.308E-03 0.8477631271 0.0266497523 328.8699 + 82 -263.5708486496 0.302E-03 0.8480121970 0.0266603570 330.5024 + 87 -263.5708650180 0.305E-03 0.8479495655 0.0266690207 335.1139 + 89 -263.5708750002 0.301E-03 0.8480418270 0.0266706203 343.1319 + 91 -263.5708880156 0.294E-03 0.8482079022 0.0266700011 350.1251 + 94 -263.5709413210 0.298E-03 0.8485947128 0.0266773900 354.2889 + 97 -263.5709105981 0.290E-03 0.8485343734 0.0266692562 361.6102 + 98 -263.5709016079 0.287E-03 0.8484720150 0.0266676586 362.9080 + 101 -263.5708201677 0.286E-03 0.8479716518 0.0266542705 364.1553 + 104 -263.5707494279 0.284E-03 0.8473788652 0.0266458154 368.5452 + 109 -263.5707007981 0.282E-03 0.8471833289 0.0266360374 381.5514 + 110 -263.5706838424 0.280E-03 0.8470379110 0.0266337889 384.2784 + 114 -263.5706437591 0.273E-03 0.8469590893 0.0266229110 392.2215 + 117 -263.5706651171 0.268E-03 0.8470079715 0.0266280961 396.5210 + 119 -263.5706671140 0.265E-03 0.8470507800 0.0266273940 400.4649 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 5.146904 GB ] [ VIRT MEM : 11.103046 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 835.441689 s ] [ CPU TIME: 58793.877988 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.189125 GB ] [ VIRT MEM : 10.490562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 919.028078 s ] [ CPU TIME: 64650.772940 s ] <<<<< .. * Number of generators 327679 -.. >>>>> [ RES MEM : 5.146904 GB ] [ VIRT MEM : 11.103046 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 835.442826 s ] [ CPU TIME: 58793.959839 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.189125 GB ] [ VIRT MEM : 10.490562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 919.029222 s ] [ CPU TIME: 64650.854414 s ] <<<<< .. * Number of selectors 327679 * Number of comb teeth 100 @@ -2990,7 +2983,7 @@ Iter Energy S^2 Residual Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.8457540842080004 +* Correlation ratio 0.8348907553251461 Summary at N_det = 327680 ----------------------------------- @@ -2998,26 +2991,26 @@ Summary at N_det = 327680 # ============ ============================= State 1 # ============ ============================= -# E -263.11224762 -# PT2 -0.15437708 0.00026660 -# rPT2 -0.15005829 0.00025914 +# E -263.42424524 +# PT2 -0.14643047 0.00025959 +# rPT2 -0.14263237 0.00025286 # -# E+PT2 -263.26662471 0.00026660 -# E+rPT2 -263.26230591 0.00025914 +# E+PT2 -263.57067571 0.00025959 +# E+rPT2 -263.56687762 0.00025286 # ============ ============================= N_det = 327680 N_states = 1 * State 1 - < S^2 > = 4.741557859710351E-003 - E = -263.112247623397 - Variance = 0.879583665638415 - PT norm = 0.169648982533097 - PT2 = -0.154377081838644 - rPT2 = -0.150058287682654 - E+PT2 = -263.266624705236 +/- 2.666026503138245E-004 - E+rPT2 = -263.262305911080 +/- 2.591442766068378E-004 + < S^2 > = 4.001096384394148E-003 + E = -263.424245244517 + Variance = 0.847105599309280 + PT norm = 0.163182632495076 + PT2 = -0.146430470332757 + rPT2 = -0.142632373957758 + E+PT2 = -263.570675714850 +/- 2.595943497590250E-004 + E+rPT2 = -263.566877618475 +/- 2.528610219444704E-004 ----- Energy components @@ -3027,10 +3020,10 @@ Summary at N_det = 327680 --------- Vnn = 209.082044377177 - Ven = -1031.96784016977 - Vee = 296.648215656970 + Ven = -1032.14857632809 + Vee = 296.533537571255 Vecp = 0.000000000000000E+000 - T = 263.125332512222 + T = 263.108749135141 @@ -3043,20 +3036,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.1665 -263.30093521 - -0.1965 -263.30312669 - -0.2380 -263.30416897 - -0.2898 -263.30349791 - -0.3509 -263.29880845 - -0.4118 -263.29618789 - -0.4657 -263.29687923 + -0.1519 -263.61203213 + -0.1705 -263.60766162 + -0.2052 -263.60356385 + -0.2563 -263.60033930 + -0.3150 -263.59960856 + -0.3761 -263.59883655 + -0.4382 -263.59732990 =========== =================== -* Number of unique beta determinants 92631 -* Number of unique alpha determinants 94703 +* Number of unique beta determinants 92072 +* Number of unique alpha determinants 94873 -.. >>>>> [ RES MEM : 4.547489 GB ] [ VIRT MEM : 10.520638 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 845.861678 s ] [ CPU TIME: 59537.596692 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.554295 GB ] [ VIRT MEM : 9.870083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 929.004871 s ] [ CPU TIME: 65365.386984 s ] <<<<< .. Davidson Diagonalization @@ -3066,166 +3059,150 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 655360 * Number of threads for diagonalization 72 -* Memory(Gb) 1.149032562971115 +* Memory(Gb) 1.149534769356251 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -263.1122476642 0.004742 0.173E-02 - 2 -263.1198001038 0.004655 0.164E-03 - 3 -263.1201013020 0.004769 0.371E-04 - 4 -263.1201683788 0.004977 0.137E-04 - 5 -263.1201915486 0.005136 0.335E-05 - 6 -263.1201982933 0.005196 0.753E-06 - 7 -263.1202000273 0.005205 0.161E-06 - 8 -263.1202004000 0.005197 0.334E-07 - 9 -263.1202004706 0.005187 0.588E-08 - 10 -263.1202004832 0.005181 0.974E-09 - 11 -263.1202004854 0.005178 0.154E-09 - 12 -263.1202004858 0.005177 0.252E-10 + 1 -263.4242452515 0.004001 0.125E-02 + 2 -263.4297334202 0.004425 0.155E-03 + 3 -263.4299375268 0.004527 0.319E-04 + 4 -263.4300082480 0.004668 0.991E-05 + 5 -263.4300327124 0.004740 0.125E-05 + 6 -263.4300365082 0.004741 0.301E-06 + 7 -263.4300371931 0.004735 0.623E-07 + 8 -263.4300373442 0.004728 0.846E-08 + 9 -263.4300373650 0.004724 0.931E-09 + 10 -263.4300373678 0.004723 0.173E-09 + 11 -263.4300373682 0.004722 0.233E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 5.200790 GB ] [ VIRT MEM : 11.233994 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 964.169654 s ] [ CPU TIME: 67786.178304 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.186932 GB ] [ VIRT MEM : 10.590454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1027.975921 s ] [ CPU TIME: 72268.427569 s ] <<<<< .. -.. >>>>> [ RES MEM : 4.527023 GB ] [ VIRT MEM : 10.500095 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 964.253647 s ] [ CPU TIME: 67792.197365 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.542431 GB ] [ VIRT MEM : 9.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1028.063770 s ] [ CPU TIME: 72274.538483 s ] <<<<< .. -* Energy of state 1 -263.1202004857950 -* S^2 of state 1 0.5177095384316673E-02 +* Energy of state 1 -263.4300373682070 +* S^2 of state 1 0.4722384147264043E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 4.501312 GB ] [ VIRT MEM : 10.471546 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 972.119288 s ] [ CPU TIME: 67930.536315 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.511745 GB ] [ VIRT MEM : 9.822639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1036.366490 s ] [ CPU TIME: 72427.893880 s ] <<<<< .. -* Number of generators 655352 +* Number of generators 655353 -.. >>>>> [ RES MEM : 4.501312 GB ] [ VIRT MEM : 10.471546 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 972.121152 s ] [ CPU TIME: 67930.670511 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.511745 GB ] [ VIRT MEM : 9.822639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1036.368394 s ] [ CPU TIME: 72428.030916 s ] <<<<< .. -* Number of selectors 655352 +* Number of selectors 655353 * Number of comb teeth 100 * pt2_n_tasks_max 66 -* PT2 Energy denominator -263.1202004857950 +* PT2 Energy denominator -263.4300373682070 -.. >>>>> [ RES MEM : 4.564640 GB ] [ VIRT MEM : 10.535267 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 972.411107 s ] [ CPU TIME: 67951.495511 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.517330 GB ] [ VIRT MEM : 9.829876 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1036.705838 s ] [ CPU TIME: 72452.155580 s ] <<<<< .. -* Number of generators 655352 +* Number of generators 655353 -.. >>>>> [ RES MEM : 4.564640 GB ] [ VIRT MEM : 10.535267 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 972.412925 s ] [ CPU TIME: 67951.626856 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.517330 GB ] [ VIRT MEM : 9.829876 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1036.707704 s ] [ CPU TIME: 72452.290045 s ] <<<<< .. -* Number of selectors 655352 +* Number of selectors 655353 * Number of comb teeth 100 * pt2_n_tasks_max 66 -* Number of tasks 877685 -* Number of fragmented tasks 24197 +* Number of tasks 809681 +* Number of fragmented tasks 16280 * Number of threads for PT2 72 -* Memory (Gb) 7.106059316694736 +* Memory (Gb) 7.106059343777597 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -263.2682486612 0.287E-02 0.8539939307 0.0272992793 102.9136 - 4 -263.2685669964 0.196E-02 0.8543566368 0.0274079561 119.8777 - 5 -263.2671215167 0.197E-02 0.8488531659 0.0270201220 124.9168 - 6 -263.2663993377 0.176E-02 0.8435058483 0.0269180636 139.4185 - 7 -263.2662145432 0.148E-02 0.8407156752 0.0269426895 145.8535 - 9 -263.2655809082 0.167E-02 0.8372000074 0.0268012499 164.2040 - 11 -263.2661114267 0.136E-02 0.8410447486 0.0268807976 175.3469 - 12 -263.2663756446 0.127E-02 0.8420141267 0.0269514023 183.4628 - 14 -263.2668390778 0.112E-02 0.8445645049 0.0270359762 199.7905 - 17 -263.2664163549 0.103E-02 0.8414684701 0.0269744183 203.7005 - 18 -263.2668040415 0.102E-02 0.8459143950 0.0269550145 218.1766 - 19 -263.2671943165 0.104E-02 0.8493878056 0.0269899314 225.9819 - 20 -263.2670947821 0.993E-03 0.8484971054 0.0269806585 238.0193 - 22 -263.2669198736 0.964E-03 0.8486370604 0.0269120097 244.9056 - 24 -263.2675815758 0.999E-03 0.8527354732 0.0270270068 250.3545 - 25 -263.2677640520 0.976E-03 0.8538015135 0.0270592446 267.6715 - 27 -263.2675563527 0.928E-03 0.8524211347 0.0270301467 277.6410 - 28 -263.2675947730 0.881E-03 0.8527973615 0.0270307214 279.9005 - 29 -263.2675855115 0.850E-03 0.8527179062 0.0270307749 301.6178 - 30 -263.2676843095 0.827E-03 0.8532031943 0.0270529068 304.1025 - 33 -263.2679261318 0.770E-03 0.8543786736 0.0271025936 321.0383 - 34 -263.2678810473 0.748E-03 0.8539772133 0.0270971226 332.5019 - 35 -263.2680148776 0.739E-03 0.8541666194 0.0271417075 354.0775 - 41 -263.2681875208 0.631E-03 0.8544892337 0.0271931524 356.8425 - 42 -263.2683668906 0.641E-03 0.8554879959 0.0272305667 373.1236 - 43 -263.2684597140 0.633E-03 0.8560945025 0.0272426839 385.0125 - 48 -263.2683204071 0.586E-03 0.8549332605 0.0272333774 390.7488 - 49 -263.2683189053 0.574E-03 0.8548613663 0.0272353550 407.5135 - 50 -263.2682778096 0.560E-03 0.8546594943 0.0272271666 423.8815 - 54 -263.2681969276 0.536E-03 0.8543327253 0.0272056909 428.7588 - 55 -263.2683357980 0.544E-03 0.8551118333 0.0272325573 435.8605 - 58 -263.2684881132 0.540E-03 0.8560531675 0.0272586730 438.9555 - 59 -263.2684727648 0.531E-03 0.8558883632 0.0272576335 456.6145 - 62 -263.2684179864 0.512E-03 0.8557144535 0.0272475259 459.7685 - 63 -263.2683996633 0.497E-03 0.8555282992 0.0272497859 463.0315 - 65 -263.2683797267 0.489E-03 0.8552184936 0.0272488480 466.9345 - 68 -263.2683246667 0.469E-03 0.8551350605 0.0272314022 470.7175 - 69 -263.2683240138 0.462E-03 0.8550873677 0.0272335021 486.5725 - 71 -263.2682030818 0.457E-03 0.8543563125 0.0272125215 496.6121 - 74 -263.2683558917 0.448E-03 0.8554655940 0.0272353845 505.7865 - 77 -263.2683817249 0.423E-03 0.8557703490 0.0272340108 513.9897 - 79 -263.2683560258 0.414E-03 0.8557152970 0.0272252297 524.1350 - 82 -263.2682598894 0.405E-03 0.8550942032 0.0272099797 539.3955 - 85 -263.2682182223 0.398E-03 0.8548654503 0.0272015312 546.1845 - 86 -263.2682486283 0.391E-03 0.8550134902 0.0272077333 551.0555 - 91 -263.2682659579 0.380E-03 0.8551435647 0.0272094919 569.6665 - 94 -263.2682963589 0.370E-03 0.8552845824 0.0272162208 582.3625 - 97 -263.2684060840 0.367E-03 0.8558118794 0.0272403129 590.4432 - 103 -263.2684149938 0.346E-03 0.8555615391 0.0272509883 612.1075 - 105 -263.2684047878 0.340E-03 0.8553073763 0.0272551002 616.9545 - 109 -263.2683372990 0.337E-03 0.8549215941 0.0272421876 619.6995 - 111 -263.2683876952 0.333E-03 0.8550713972 0.0272553095 626.4455 - 112 -263.2683462778 0.332E-03 0.8547059928 0.0272512025 633.1715 - 113 -263.2683500781 0.329E-03 0.8546733307 0.0272528815 638.4105 - 115 -263.2683767674 0.326E-03 0.8547718111 0.0272596317 654.8655 - 120 -263.2684693364 0.317E-03 0.8554534294 0.0272729281 661.2658 - 121 -263.2685001289 0.316E-03 0.8556378716 0.0272784638 662.4209 - 124 -263.2684675987 0.316E-03 0.8553802491 0.0272741129 670.4955 - 125 -263.2684706356 0.313E-03 0.8553607891 0.0272756128 690.1716 - 134 -263.2682775703 0.300E-03 0.8544108240 0.0272372058 692.5345 - 135 -263.2682886786 0.298E-03 0.8544877398 0.0272387982 714.2914 - 137 -263.2682965022 0.295E-03 0.8546052461 0.0272381100 729.3695 - 138 -263.2682926022 0.293E-03 0.8546179092 0.0272362836 732.3135 - 142 -263.2683888455 0.282E-03 0.8548850345 0.0272633730 734.0416 - 143 -263.2684153204 0.281E-03 0.8549782724 0.0272699226 737.8258 - 144 -263.2683871321 0.281E-03 0.8547536584 0.0272665335 740.0018 - 145 -263.2683834334 0.279E-03 0.8548077727 0.0272640909 741.6341 - 148 -263.2683598270 0.276E-03 0.8546488430 0.0272602284 746.7326 - 150 -263.2683426145 0.273E-03 0.8544983602 0.0272585727 753.5257 - 152 -263.2683091806 0.259E-03 0.8544927305 0.0272459002 759.5619 - 153 -263.2683264203 0.258E-03 0.8546065809 0.0272483744 766.7347 - 154 -263.2683308242 0.256E-03 0.8547029553 0.0272471387 771.2764 - 155 -263.2683163907 0.255E-03 0.8546043054 0.0272448118 772.4837 - 157 -263.2682816060 0.253E-03 0.8544189298 0.0272390310 780.7453 + 3 -263.5684699382 0.166E-02 0.8068911487 0.0249650043 106.1693 + 4 -263.5690963240 0.158E-02 0.8118562700 0.0250381833 123.5543 + 5 -263.5700422629 0.164E-02 0.8177078156 0.0251997030 136.8718 + 6 -263.5712063949 0.180E-02 0.8251761605 0.0253837863 143.8652 + 7 -263.5711980153 0.151E-02 0.8263481461 0.0253542894 149.5642 + 8 -263.5710987833 0.130E-02 0.8256817613 0.0253456127 160.4066 + 9 -263.5711607830 0.115E-02 0.8259622328 0.0253563123 172.5452 + 12 -263.5715469955 0.913E-03 0.8268270249 0.0254685469 188.0632 + 14 -263.5721537451 0.919E-03 0.8313114541 0.0255518808 209.1482 + 18 -263.5719784662 0.717E-03 0.8294821838 0.0255398818 220.2252 + 19 -263.5717349636 0.722E-03 0.8285503320 0.0254845517 236.7282 + 20 -263.5714157117 0.757E-03 0.8265478872 0.0254320141 245.6366 + 22 -263.5712033842 0.687E-03 0.8250278595 0.0253995237 250.3549 + 24 -263.5713898975 0.671E-03 0.8267804692 0.0254134358 257.3600 + 26 -263.5714868709 0.622E-03 0.8269388612 0.0254445547 272.1102 + 27 -263.5715530494 0.602E-03 0.8272636563 0.0254563294 276.2682 + 28 -263.5714329900 0.592E-03 0.8267117896 0.0254321488 289.1942 + 29 -263.5713176729 0.583E-03 0.8258640092 0.0254160034 293.9983 + 30 -263.5714208656 0.564E-03 0.8264755773 0.0254305591 310.2614 + 32 -263.5714858842 0.530E-03 0.8266084567 0.0254514107 315.8162 + 33 -263.5714439711 0.507E-03 0.8260011474 0.0254545628 322.3622 + 34 -263.5713815444 0.496E-03 0.8259188530 0.0254347825 323.7942 + 35 -263.5713796678 0.481E-03 0.8262084143 0.0254246864 337.3413 + 39 -263.5713040285 0.445E-03 0.8261323177 0.0254003299 342.7172 + 40 -263.5713152432 0.434E-03 0.8261096734 0.0254048575 357.5482 + 42 -263.5712418503 0.403E-03 0.8257449524 0.0253924556 371.3722 + 43 -263.5712688297 0.394E-03 0.8261430358 0.0253927480 379.3937 + 45 -263.5713101263 0.366E-03 0.8265415380 0.0253959827 381.8351 + 46 -263.5712254665 0.363E-03 0.8261751932 0.0253763281 387.8912 + 47 -263.5712976625 0.363E-03 0.8266358713 0.0253872628 402.4847 + 48 -263.5713362513 0.357E-03 0.8266789861 0.0253980909 408.6350 + 51 -263.5713187890 0.340E-03 0.8267200975 0.0253903982 414.7572 + 52 -263.5712638029 0.338E-03 0.8265135342 0.0253772042 418.2462 + 53 -263.5712534263 0.332E-03 0.8264066377 0.0253768691 428.1062 + 56 -263.5713531730 0.346E-03 0.8270016024 0.0253935189 430.3742 + 58 -263.5714891943 0.359E-03 0.8277948517 0.0254171470 437.8305 + 60 -263.5715219529 0.351E-03 0.8279400019 0.0254249690 442.5782 + 61 -263.5714501753 0.353E-03 0.8273028841 0.0254179600 444.5512 + 62 -263.5715913061 0.375E-03 0.8281964701 0.0254414453 446.6622 + 64 -263.5716266254 0.366E-03 0.8284715767 0.0254472896 456.0642 + 69 -263.5715743459 0.333E-03 0.8283285301 0.0254318414 470.5442 + 70 -263.5715298315 0.332E-03 0.8281212299 0.0254228820 481.9852 + 75 -263.5714577206 0.317E-03 0.8278683317 0.0254057704 488.7703 + 77 -263.5715576474 0.317E-03 0.8283771986 0.0254256584 491.7333 + 78 -263.5715293471 0.314E-03 0.8283124557 0.0254179540 508.7713 + 82 -263.5715447632 0.295E-03 0.8284474322 0.0254173384 519.7835 + 84 -263.5715351127 0.291E-03 0.8283702691 0.0254157034 525.3593 + 86 -263.5716012371 0.288E-03 0.8287356316 0.0254275143 528.6792 + 87 -263.5715593351 0.288E-03 0.8283820336 0.0254233716 540.2082 + 91 -263.5717253772 0.284E-03 0.8295261175 0.0254479379 543.5976 + 92 -263.5717200638 0.281E-03 0.8294399269 0.0254483866 553.0812 + 93 -263.5717431032 0.279E-03 0.8295633188 0.0254525063 555.7880 + 94 -263.5717125414 0.278E-03 0.8294945768 0.0254442025 560.2293 + 96 -263.5717325311 0.273E-03 0.8296503775 0.0254455602 565.9091 + 100 -263.5716928239 0.263E-03 0.8294732695 0.0254366334 572.4034 + 103 -263.5716924810 0.256E-03 0.8294601394 0.0254375645 592.9184 + 107 -263.5718108054 0.257E-03 0.8303315356 0.0254524650 596.7620 + 110 -263.5718631022 0.252E-03 0.8305936944 0.0254624306 601.7232 + 114 -263.5719197801 0.248E-03 0.8310930244 0.0254676925 621.1893 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 5.555752 GB ] [ VIRT MEM : 10.874123 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1755.717561 s ] [ CPU TIME: 123984.503686 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.466976 GB ] [ VIRT MEM : 10.354469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1660.236879 s ] [ CPU TIME: 117048.431452 s ] <<<<< .. -* Number of generators 655352 +* Number of generators 655353 -.. >>>>> [ RES MEM : 5.555752 GB ] [ VIRT MEM : 10.874123 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1755.719389 s ] [ CPU TIME: 123984.633588 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.466976 GB ] [ VIRT MEM : 10.354469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1660.238746 s ] [ CPU TIME: 117048.565825 s ] <<<<< .. -* Number of selectors 655352 +* Number of selectors 655353 * Number of comb teeth 100 * pt2_n_tasks_max 66 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.8521247321775248 +* Correlation ratio 0.8400648694406562 Summary at N_det = 655360 ----------------------------------- @@ -3233,26 +3210,26 @@ Summary at N_det = 655360 # ============ ============================= State 1 # ============ ============================= -# E -263.12020049 -# PT2 -0.14809267 0.00025040 -# rPT2 -0.14416518 0.00024376 +# E -263.43003737 +# PT2 -0.14194166 0.00024299 +# rPT2 -0.13841439 0.00023695 # -# E+PT2 -263.26829316 0.00025040 -# E+rPT2 -263.26436567 0.00024376 +# E+PT2 -263.57197903 0.00024299 +# E+rPT2 -263.56845176 0.00023695 # ============ ============================= N_det = 655360 N_states = 1 * State 1 - < S^2 > = 5.177095384316673E-003 - E = -263.120200485795 - Variance = 0.854425300165069 - PT norm = 0.165054443740110 - PT2 = -0.148092671748613 - rPT2 = -0.144165184051198 - E+PT2 = -263.268293157544 +/- 2.503972665289855E-004 - E+rPT2 = -263.264365669846 +/- 2.437566125915078E-004 + < S^2 > = 4.722384147264043E-003 + E = -263.430037368207 + Variance = 0.831262677566780 + PT norm = 0.159635297190616 + PT2 = -0.141941662488039 + rPT2 = -0.138414389347823 + E+PT2 = -263.571979030695 +/- 2.429933517214701E-004 + E+rPT2 = -263.568451757555 +/- 2.369549278524369E-004 ----- Energy components @@ -3262,10 +3239,10 @@ Summary at N_det = 655360 --------- Vnn = 209.082044377177 - Ven = -1031.96300395593 - Vee = 296.628021455634 + Ven = -1032.15564953388 + Vee = 296.522087059241 Vecp = 0.000000000000000E+000 - T = 263.132737637323 + T = 263.121480729257 @@ -3278,20 +3255,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.1501 -263.31475431 - -0.1665 -263.30404106 - -0.1965 -263.30396088 - -0.2380 -263.30446126 - -0.2898 -263.30379122 - -0.3509 -263.29970054 - -0.4118 -263.29726819 + -0.1426 -263.62010759 + -0.1519 -263.61425853 + -0.1705 -263.60924316 + -0.2052 -263.60481070 + -0.2563 -263.60142319 + -0.3150 -263.60044357 + -0.3761 -263.59957529 =========== =================== -* Number of unique beta determinants 189249 -* Number of unique alpha determinants 197106 +* Number of unique beta determinants 184990 +* Number of unique alpha determinants 188627 -.. >>>>> [ RES MEM : 5.824745 GB ] [ VIRT MEM : 11.471878 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 1779.414300 s ] [ CPU TIME: 125662.553251 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.912399 GB ] [ VIRT MEM : 10.026585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1683.766745 s ] [ CPU TIME: 118712.862003 s ] <<<<< .. Davidson Diagonalization @@ -3301,148 +3278,136 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 1310720 * Number of threads for diagonalization 72 -* Memory(Gb) 2.320687543600798 +* Memory(Gb) 2.295639261603355 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -263.1202004893 0.005177 0.745E-03 - 2 -263.1233888883 0.005676 0.648E-04 - 3 -263.1235038989 0.005829 0.147E-04 - 4 -263.1235334641 0.006014 0.537E-05 - 5 -263.1235445712 0.006126 0.209E-05 - 6 -263.1235479701 0.006177 0.294E-06 - 7 -263.1235486912 0.006189 0.521E-07 - 8 -263.1235488466 0.006186 0.116E-07 - 9 -263.1235488733 0.006184 0.209E-08 - 10 -263.1235488778 0.006182 0.338E-09 - 11 -263.1235488787 0.006181 0.552E-10 + 1 -263.4300373736 0.004722 0.673E-03 + 2 -263.4330216419 0.005249 0.522E-04 + 3 -263.4331046189 0.005339 0.109E-04 + 4 -263.4331237724 0.005450 0.249E-05 + 5 -263.4331299588 0.005531 0.489E-06 + 6 -263.4331311360 0.005534 0.108E-06 + 7 -263.4331313685 0.005533 0.185E-07 + 8 -263.4331314227 0.005530 0.351E-08 + 9 -263.4331314333 0.005528 0.722E-09 + 10 -263.4331314350 0.005528 0.825E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 6.746674 GB ] [ VIRT MEM : 12.560101 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2026.867225 s ] [ CPU TIME: 142783.675234 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.933739 GB ] [ VIRT MEM : 11.273335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1903.436836 s ] [ CPU TIME: 133914.022636 s ] <<<<< .. -.. >>>>> [ RES MEM : 5.457764 GB ] [ VIRT MEM : 11.093781 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2027.033584 s ] [ CPU TIME: 142790.225553 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.703457 GB ] [ VIRT MEM : 9.807014 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1903.570247 s ] [ CPU TIME: 133919.147672 s ] <<<<< .. -* Energy of state 1 -263.1235488786523 -* S^2 of state 1 0.6181369592325483E-02 +* Energy of state 1 -263.4331314350001 +* S^2 of state 1 0.5527666362925144E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 5.458447 GB ] [ VIRT MEM : 11.097206 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2042.896014 s ] [ CPU TIME: 143037.499259 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.720940 GB ] [ VIRT MEM : 9.834023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1920.046504 s ] [ CPU TIME: 134180.523990 s ] <<<<< .. -* Number of generators 1310500 +* Number of generators 1310510 -.. >>>>> [ RES MEM : 5.458447 GB ] [ VIRT MEM : 11.097206 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2042.899400 s ] [ CPU TIME: 143037.739279 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.720940 GB ] [ VIRT MEM : 9.834023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1920.049782 s ] [ CPU TIME: 134180.756379 s ] <<<<< .. -* Number of selectors 1310500 +* Number of selectors 1310510 * Number of comb teeth 100 * pt2_n_tasks_max 132 -* PT2 Energy denominator -263.1235488786523 +* PT2 Energy denominator -263.4331314350001 -.. >>>>> [ RES MEM : 5.613792 GB ] [ VIRT MEM : 11.255394 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2043.670504 s ] [ CPU TIME: 143092.067447 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.887974 GB ] [ VIRT MEM : 9.995182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1920.808240 s ] [ CPU TIME: 134234.612159 s ] <<<<< .. -* Number of generators 1310500 +* Number of generators 1310510 -.. >>>>> [ RES MEM : 5.613792 GB ] [ VIRT MEM : 11.255394 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 2043.673821 s ] [ CPU TIME: 143092.306083 s ] <<<<< .. +.. >>>>> [ RES MEM : 4.887974 GB ] [ VIRT MEM : 9.995182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1920.811491 s ] [ CPU TIME: 134234.846107 s ] <<<<< .. -* Number of selectors 1310500 +* Number of selectors 1310510 * Number of comb teeth 100 * pt2_n_tasks_max 132 -* Number of tasks 1668914 -* Number of fragmented tasks 24782 +* Number of tasks 1562081 +* Number of fragmented tasks 16675 * Number of threads for PT2 72 -* Memory (Gb) 14.20630794391036 +* Memory (Gb) 14.20630821473896 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -263.2660762198 0.146E-02 0.8259561321 0.0261274643 209.6807 - 5 -263.2672398052 0.156E-02 0.8319275044 0.0263747117 269.5894 - 8 -263.2672903845 0.158E-02 0.8352007625 0.0262561540 285.8247 - 9 -263.2673612081 0.139E-02 0.8354185805 0.0262866155 291.0639 - 10 -263.2670829045 0.122E-02 0.8330466060 0.0262635410 314.7190 - 11 -263.2667611998 0.115E-02 0.8316955260 0.0261885081 335.3527 - 12 -263.2672566078 0.116E-02 0.8331238900 0.0263218032 344.7058 - 14 -263.2674014692 0.995E-03 0.8346071056 0.0263044123 370.2958 - 15 -263.2676084459 0.948E-03 0.8365445713 0.0263178481 396.9828 - 19 -263.2680582385 0.771E-03 0.8386450984 0.0264108729 405.8237 - 20 -263.2682112564 0.751E-03 0.8395597357 0.0264374699 438.6788 - 22 -263.2681957479 0.686E-03 0.8392022253 0.0264456145 461.3937 - 23 -263.2680719559 0.667E-03 0.8389240336 0.0264097413 470.0087 - 26 -263.2676964480 0.628E-03 0.8353949875 0.0263859989 472.2391 - 27 -263.2678936146 0.609E-03 0.8361637317 0.0264322840 492.6951 - 28 -263.2681054511 0.624E-03 0.8373959093 0.0264726922 520.8858 - 29 -263.2683521142 0.651E-03 0.8381049080 0.0265372141 533.0108 - 30 -263.2684165513 0.632E-03 0.8382483099 0.0265544046 538.2878 - 31 -263.2685199451 0.620E-03 0.8390876730 0.0265639453 545.7022 - 32 -263.2686476245 0.614E-03 0.8397086119 0.0265887692 570.5663 - 34 -263.2687966474 0.585E-03 0.8406277330 0.0266152233 590.6668 - 35 -263.2687402573 0.570E-03 0.8404971649 0.0266011126 615.2057 - 36 -263.2687474025 0.554E-03 0.8405309557 0.0266014568 623.4878 - 41 -263.2687753523 0.526E-03 0.8406292138 0.0266134134 638.6318 - 42 -263.2688445354 0.518E-03 0.8409657426 0.0266283343 684.9828 - 44 -263.2689716685 0.526E-03 0.8418519742 0.0266486213 691.9207 - 45 -263.2690567465 0.521E-03 0.8423930745 0.0266622163 705.0707 - 49 -263.2691401953 0.486E-03 0.8432529099 0.0266714907 709.5497 - 50 -263.2690350151 0.487E-03 0.8426399693 0.0266506572 782.5238 - 56 -263.2689173603 0.457E-03 0.8422487702 0.0266230995 793.2417 - 59 -263.2689732400 0.450E-03 0.8422932616 0.0266404509 805.6358 - 63 -263.2690149079 0.438E-03 0.8426832726 0.0266459765 850.0157 - 73 -263.2690283072 0.447E-03 0.8427239766 0.0266485224 860.3459 - 74 -263.2690414461 0.441E-03 0.8427914942 0.0266513318 901.8627 - 77 -263.2690232997 0.425E-03 0.8425576306 0.0266525678 917.6217 - 80 -263.2689858568 0.420E-03 0.8425124299 0.0266398091 926.5579 - 84 -263.2690927577 0.407E-03 0.8432948700 0.0266543229 966.7758 - 89 -263.2692799971 0.383E-03 0.8440777516 0.0266931778 971.8562 - 90 -263.2692339400 0.382E-03 0.8438756648 0.0266835585 982.2499 - 91 -263.2691800122 0.382E-03 0.8436298155 0.0266718989 1027.1478 - 97 -263.2691865076 0.362E-03 0.8434386380 0.0266808154 1064.0798 - 101 -263.2691298295 0.359E-03 0.8431087159 0.0266711744 1088.5517 - 107 -263.2691899279 0.353E-03 0.8435870864 0.0266794485 1137.8863 - 120 -263.2692116664 0.328E-03 0.8438127265 0.0266768018 1144.7648 - 123 -263.2692438333 0.322E-03 0.8443154703 0.0266740392 1193.5468 - 128 -263.2692315026 0.312E-03 0.8442390433 0.0266715330 1232.7600 - 136 -263.2692470551 0.309E-03 0.8443699623 0.0266725923 1246.2597 - 143 -263.2693045804 0.296E-03 0.8446209264 0.0266875503 1280.3967 - 144 -263.2693011768 0.294E-03 0.8445573556 0.0266879704 1294.5269 - 152 -263.2694067244 0.289E-03 0.8450043627 0.0267118567 1335.3606 - 153 -263.2693975100 0.287E-03 0.8449551334 0.0267097125 1341.0857 - 154 -263.2694283037 0.287E-03 0.8450827199 0.0267164514 1359.6254 - 163 -263.2693860748 0.267E-03 0.8451108215 0.0267008443 1370.7369 - 167 -263.2693965077 0.261E-03 0.8452682308 0.0266996750 1384.2230 - 168 -263.2693970385 0.259E-03 0.8452727339 0.0266995554 1386.1170 - 169 -263.2694252445 0.259E-03 0.8454626900 0.0267036871 1402.9631 - 170 -263.2694091869 0.258E-03 0.8453421292 0.0267019085 1445.6942 + 3 -263.5759203484 0.240E-02 0.8465341365 0.0253107244 202.2869 + 4 -263.5744285302 0.237E-02 0.8330293837 0.0251782742 225.2381 + 6 -263.5751751112 0.159E-02 0.8412347284 0.0252165023 261.3411 + 7 -263.5743763872 0.157E-02 0.8327926143 0.0251822087 277.2581 + 8 -263.5734444932 0.162E-02 0.8267671454 0.0250278772 287.3376 + 9 -263.5730146104 0.148E-02 0.8232097628 0.0249856166 315.5515 + 10 -263.5725361591 0.141E-02 0.8201012993 0.0249120558 323.3211 + 12 -263.5726270437 0.124E-02 0.8201581130 0.0249464661 354.0555 + 15 -263.5725005705 0.102E-02 0.8200495054 0.0249055439 387.6661 + 18 -263.5723499640 0.950E-03 0.8196818527 0.0248631942 391.7181 + 19 -263.5725563702 0.922E-03 0.8204161150 0.0249113251 418.4845 + 20 -263.5724906705 0.877E-03 0.8195846014 0.0249155392 434.2801 + 22 -263.5725712795 0.798E-03 0.8201124136 0.0249259264 448.2261 + 24 -263.5725409387 0.765E-03 0.8189372125 0.0249493682 464.1201 + 27 -263.5724956929 0.736E-03 0.8187541956 0.0249406304 487.3561 + 28 -263.5724748948 0.709E-03 0.8187119186 0.0249325859 494.9704 + 29 -263.5726262618 0.709E-03 0.8195837943 0.0249550434 507.6431 + 30 -263.5727066074 0.690E-03 0.8201047518 0.0249663762 533.9782 + 32 -263.5728471631 0.656E-03 0.8210044181 0.0249877846 565.6911 + 33 -263.5729390950 0.650E-03 0.8218548866 0.0249975409 569.7371 + 34 -263.5728438202 0.638E-03 0.8210269927 0.0249871215 614.1482 + 38 -263.5729610355 0.605E-03 0.8213521143 0.0250173216 635.2605 + 42 -263.5729807473 0.566E-03 0.8215459030 0.0250194586 657.5233 + 45 -263.5729147587 0.528E-03 0.8211625621 0.0250091099 667.6301 + 47 -263.5728701640 0.505E-03 0.8207851686 0.0250035932 703.6041 + 48 -263.5728585323 0.494E-03 0.8208542039 0.0249975623 705.1088 + 50 -263.5729165347 0.474E-03 0.8213703551 0.0250017000 756.7662 + 61 -263.5728187884 0.408E-03 0.8209626995 0.0249760161 767.2341 + 62 -263.5728272041 0.401E-03 0.8210674389 0.0249764592 781.2631 + 67 -263.5728337767 0.387E-03 0.8209574121 0.0249817925 795.4341 + 69 -263.5728028277 0.376E-03 0.8208511105 0.0249756187 810.4091 + 71 -263.5727990150 0.365E-03 0.8208741751 0.0249726945 882.6549 + 77 -263.5727931153 0.351E-03 0.8210500943 0.0249654079 900.2601 + 80 -263.5728365516 0.326E-03 0.8212707946 0.0249747212 911.5208 + 87 -263.5727485265 0.314E-03 0.8207751801 0.0249582497 925.8717 + 91 -263.5727116885 0.302E-03 0.8205541887 0.0249511569 959.6631 + 94 -263.5726731543 0.294E-03 0.8203775340 0.0249429940 977.5391 + 97 -263.5726776611 0.291E-03 0.8202897771 0.0249474317 1010.3916 + 105 -263.5728002442 0.273E-03 0.8211462976 0.0249645656 1044.7081 + 106 -263.5728600722 0.277E-03 0.8215564920 0.0249732152 1049.8044 + 118 -263.5728959383 0.273E-03 0.8218044832 0.0249759171 1052.7862 + 122 -263.5728245760 0.266E-03 0.8214775096 0.0249619146 1071.6696 + 123 -263.5728557685 0.266E-03 0.8216671616 0.0249672323 1107.7286 + 127 -263.5727567816 0.265E-03 0.8208494926 0.0249561789 1114.7972 + 131 -263.5727950670 0.254E-03 0.8210997192 0.0249619790 1175.4949 + 136 -263.5729007298 0.262E-03 0.8218316076 0.0249777565 1212.2461 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 6.290661 GB ] [ VIRT MEM : 11.667419 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 3494.435154 s ] [ CPU TIME: 246821.747371 s ] <<<<< .. +.. >>>>> [ RES MEM : 6.057961 GB ] [ VIRT MEM : 10.967094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3138.108469 s ] [ CPU TIME: 221253.317503 s ] <<<<< .. -* Number of generators 1310500 +* Number of generators 1310510 -.. >>>>> [ RES MEM : 6.290661 GB ] [ VIRT MEM : 11.667419 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 3494.438399 s ] [ CPU TIME: 246821.977780 s ] <<<<< .. +.. >>>>> [ RES MEM : 6.057961 GB ] [ VIRT MEM : 10.967094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3138.111718 s ] [ CPU TIME: 221253.551198 s ] <<<<< .. -* Number of selectors 1310500 +* Number of selectors 1310510 * Number of comb teeth 100 * pt2_n_tasks_max 132 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.8544385292995372 +* Correlation ratio 0.8426245744147588 Summary at N_det = 1310720 ----------------------------------- @@ -3450,26 +3415,26 @@ Summary at N_det = 1310720 # ============ ============================= State 1 # ============ ============================= -# E -263.12354888 -# PT2 -0.14589076 0.00025635 -# rPT2 -0.14209558 0.00024968 +# E -263.43313144 +# PT2 -0.13976929 0.00026187 +# rPT2 -0.13636325 0.00025549 # -# E+PT2 -263.26943964 0.00025635 -# E+rPT2 -263.26564446 0.00024968 +# E+PT2 -263.57290073 0.00026187 +# E+rPT2 -263.56949468 0.00025549 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 - < S^2 > = 6.181369592325483E-003 - E = -263.123548878652 - Variance = 0.845482221998316 - PT norm = 0.163427805764287 - PT2 = -0.145890761757399 - rPT2 = -0.142095580946606 - E+PT2 = -263.269439640410 +/- 2.563496127164647E-004 - E+rPT2 = -263.265644459599 +/- 2.496809716091294E-004 + < S^2 > = 5.527666362925144E-003 + E = -263.433131435000 + Variance = 0.821831607623077 + PT norm = 0.158043527340502 + PT2 = -0.139769294829975 + rPT2 = -0.136363246849940 + E+PT2 = -263.572900729830 +/- 2.618726881187148E-004 + E+rPT2 = -263.569494681850 +/- 2.554910937815750E-004 ----- Energy components @@ -3479,10 +3444,10 @@ Summary at N_det = 1310720 --------- Vnn = 209.082044377177 - Ven = -1031.96752764980 - Vee = 296.622996325377 + Ven = -1032.15923219514 + Vee = 296.515762397810 Vecp = 0.000000000000000E+000 - T = 263.138938068594 + T = 263.128293985157 @@ -3495,20 +3460,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.1442 -263.35344408 - -0.1501 -263.32285236 - -0.1665 -263.30740684 - -0.1965 -263.30538187 - -0.2380 -263.30522968 - -0.2898 -263.30437817 - -0.3509 -263.30054182 + -0.1384 -263.63882996 + -0.1426 -263.62543958 + -0.1519 -263.61696566 + -0.1705 -263.61085687 + -0.2052 -263.60594901 + -0.2563 -263.60235989 + -0.3150 -263.60118606 =========== =================== -* Number of unique beta determinants 374905 -* Number of unique alpha determinants 390320 +* Number of unique beta determinants 364781 +* Number of unique alpha determinants 377560 -.. >>>>> [ RES MEM : 5.730431 GB ] [ VIRT MEM : 11.698753 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 3550.367922 s ] [ CPU TIME: 250751.324926 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.613842 GB ] [ VIRT MEM : 11.060474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3197.407395 s ] [ CPU TIME: 225423.745662 s ] <<<<< .. Davidson Diagonalization @@ -3518,154 +3483,158 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 2621440 * Number of threads for diagonalization 72 -* Memory(Gb) 4.629752937704325 +* Memory(Gb) 4.592057917267084 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -263.1235488834 0.006181 0.365E-03 - 2 -263.1251521551 0.006640 0.164E-04 - 3 -263.1251898781 0.006753 0.295E-05 - 4 -263.1251950301 0.006845 0.766E-06 - 5 -263.1251965593 0.006919 0.295E-06 - 6 -263.1251969796 0.006957 0.570E-07 - 7 -263.1251971109 0.006981 0.904E-08 - 8 -263.1251971387 0.006990 0.297E-08 - 9 -263.1251971462 0.006992 0.765E-09 - 10 -263.1251971485 0.006992 0.167E-09 - 11 -263.1251971489 0.006992 0.263E-10 + 1 -263.4331314360 0.005528 0.319E-03 + 2 -263.4346084632 0.005913 0.136E-04 + 3 -263.4346381724 0.005938 0.306E-05 + 4 -263.4346422232 0.005968 0.375E-06 + 5 -263.4346431485 0.005979 0.721E-07 + 6 -263.4346433163 0.005982 0.129E-07 + 7 -263.4346433449 0.005984 0.173E-08 + 8 -263.4346433490 0.005984 0.240E-09 + 9 -263.4346433496 0.005983 0.414E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 8.397877 GB ] [ VIRT MEM : 14.718163 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 4137.310833 s ] [ CPU TIME: 291402.055868 s ] <<<<< .. +.. >>>>> [ RES MEM : 7.971191 GB ] [ VIRT MEM : 14.012661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3710.641829 s ] [ CPU TIME: 261116.078510 s ] <<<<< .. -.. >>>>> [ RES MEM : 5.819744 GB ] [ VIRT MEM : 11.786999 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 4137.579201 s ] [ CPU TIME: 291408.976736 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.627514 GB ] [ VIRT MEM : 11.081497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3710.883762 s ] [ CPU TIME: 261123.019881 s ] <<<<< .. -* Energy of state 1 -263.1251971488936 -* S^2 of state 1 0.6991903973541978E-02 +* Energy of state 1 -263.4346433496403 +* S^2 of state 1 0.5983354984470075E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 5.826473 GB ] [ VIRT MEM : 11.789436 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 4169.615672 s ] [ CPU TIME: 291855.121294 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.383347 GB ] [ VIRT MEM : 10.681248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3746.608441 s ] [ CPU TIME: 261591.601314 s ] <<<<< .. -* Number of generators 2620414 +* Number of generators 2620400 -.. >>>>> [ RES MEM : 5.826473 GB ] [ VIRT MEM : 11.789436 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 4169.621946 s ] [ CPU TIME: 291855.573033 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.383347 GB ] [ VIRT MEM : 10.681248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3746.614540 s ] [ CPU TIME: 261592.039587 s ] <<<<< .. -* Number of selectors 2620414 +* Number of selectors 2620400 * Number of comb teeth 100 * pt2_n_tasks_max 263 -* PT2 Energy denominator -263.1251971488936 +* PT2 Energy denominator -263.4346433496403 -.. >>>>> [ RES MEM : 6.088291 GB ] [ VIRT MEM : 12.051647 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 4171.218442 s ] [ CPU TIME: 291954.869713 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.683189 GB ] [ VIRT MEM : 10.982090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3748.280660 s ] [ CPU TIME: 261693.550672 s ] <<<<< .. -* Number of generators 2620414 +* Number of generators 2620400 -.. >>>>> [ RES MEM : 6.088291 GB ] [ VIRT MEM : 12.051647 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 4171.224668 s ] [ CPU TIME: 291955.316628 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.683189 GB ] [ VIRT MEM : 10.982090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3748.286730 s ] [ CPU TIME: 261693.970888 s ] <<<<< .. -* Number of selectors 2620414 +* Number of selectors 2620400 * Number of comb teeth 100 * pt2_n_tasks_max 263 -* Number of tasks 3220408 -* Number of fragmented tasks 24982 +* Number of tasks 3045427 +* Number of fragmented tasks 16792 * Number of threads for PT2 72 -* Memory (Gb) 28.40675807662308 +* Memory (Gb) 28.40675769746304 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -263.2709971318 0.278E-02 0.8433562473 0.0267839829 306.9357 - 4 -263.2699408693 0.220E-02 0.8343299206 0.0267015407 329.9133 - 5 -263.2699168808 0.154E-02 0.8380064131 0.0265843429 364.6533 - 6 -263.2699415267 0.124E-02 0.8391747103 0.0265385592 440.7613 - 7 -263.2696357344 0.109E-02 0.8359460796 0.0265533169 473.5733 - 8 -263.2697881026 0.876E-03 0.8378555714 0.0265253562 489.4993 - 9 -263.2692079173 0.922E-03 0.8347886927 0.0264136461 532.9553 - 10 -263.2692799007 0.825E-03 0.8344993599 0.0264457831 538.7653 - 11 -263.2695155736 0.782E-03 0.8353743977 0.0265122813 568.4227 - 12 -263.2689567519 0.913E-03 0.8313011658 0.0264368639 613.5974 - 14 -263.2693842928 0.910E-03 0.8357999575 0.0264481266 662.4305 - 16 -263.2689308739 0.100E-02 0.8339764910 0.0263380994 673.4043 - 17 -263.2691831205 0.949E-03 0.8352512124 0.0263826531 691.7653 - 18 -263.2691260876 0.896E-03 0.8350217353 0.0263691464 717.7222 - 19 -263.2691312965 0.847E-03 0.8355937757 0.0263476837 727.2753 - 20 -263.2687502540 0.927E-03 0.8326728166 0.0262997724 787.5073 - 21 -263.2686184182 0.892E-03 0.8315225985 0.0262851267 794.3149 - 22 -263.2688868401 0.892E-03 0.8329353229 0.0263395115 811.2208 - 23 -263.2689293789 0.853E-03 0.8340777851 0.0263177384 833.4528 - 25 -263.2689232165 0.783E-03 0.8339943246 0.0263186571 862.9341 - 27 -263.2689555367 0.752E-03 0.8341445554 0.0263251920 887.8293 - 28 -263.2689886867 0.726E-03 0.8342388674 0.0263339234 940.7953 - 29 -263.2690812878 0.706E-03 0.8346645152 0.0263515223 979.8294 - 31 -263.2691253395 0.660E-03 0.8345734715 0.0263708587 1001.0863 - 33 -263.2691644546 0.618E-03 0.8351605907 0.0263632562 1012.5676 - 34 -263.2690836627 0.604E-03 0.8347781272 0.0263445175 1089.5483 - 35 -263.2691542946 0.591E-03 0.8351006777 0.0263588786 1091.9683 - 36 -263.2691323821 0.575E-03 0.8345149435 0.0263678108 1151.2173 - 41 -263.2690792585 0.475E-03 0.8333327457 0.0263755617 1173.6773 - 42 -263.2691200053 0.465E-03 0.8336399328 0.0263788317 1243.0653 - 45 -263.2692536433 0.459E-03 0.8341534152 0.0264090955 1313.8330 - 49 -263.2693106928 0.418E-03 0.8348665019 0.0264045631 1328.2095 - 50 -263.2694275434 0.426E-03 0.8360924477 0.0264100133 1367.4593 - 51 -263.2694357854 0.418E-03 0.8361224315 0.0264115371 1385.8373 - 52 -263.2694211451 0.410E-03 0.8360652900 0.0264069890 1438.6703 - 61 -263.2693894215 0.405E-03 0.8359989333 0.0263955920 1456.0742 - 62 -263.2694249478 0.400E-03 0.8363099422 0.0263985274 1511.0277 - 67 -263.2696031088 0.390E-03 0.8371189096 0.0264361525 1521.7313 - 69 -263.2696829452 0.384E-03 0.8376363590 0.0264466495 1562.2494 - 71 -263.2697869532 0.379E-03 0.8380241005 0.0264709816 1602.9053 - 74 -263.2697132978 0.366E-03 0.8376369956 0.0264537332 1621.3233 - 77 -263.2697151712 0.358E-03 0.8379919232 0.0264443066 1644.8393 - 78 -263.2696328242 0.363E-03 0.8375647611 0.0264287918 1665.9773 - 79 -263.2696356276 0.358E-03 0.8375816001 0.0264288227 1686.9489 - 81 -263.2696026671 0.352E-03 0.8373823789 0.0264230377 1694.6786 - 84 -263.2695725986 0.341E-03 0.8371708513 0.0264171133 1744.9605 - 89 -263.2696488659 0.334E-03 0.8379005115 0.0264186918 1748.7073 - 90 -263.2696412893 0.331E-03 0.8378753850 0.0264161489 1759.5213 - 92 -263.2697230100 0.329E-03 0.8383745658 0.0264299987 1815.6117 - 97 -263.2698611870 0.324E-03 0.8390815734 0.0264574230 1851.6033 - 101 -263.2698919911 0.315E-03 0.8393218173 0.0264612396 1857.9873 - 103 -263.2699137328 0.309E-03 0.8393225722 0.0264681709 1907.8283 - 104 -263.2699624649 0.310E-03 0.8397301145 0.0264732588 1953.0342 - 113 -263.2698326266 0.299E-03 0.8388859517 0.0264530778 2010.4333 - 114 -263.2698452031 0.296E-03 0.8389649125 0.0264552583 2034.0463 - 119 -263.2699496251 0.291E-03 0.8399698360 0.0264626139 2057.5612 - 123 -263.2699556041 0.284E-03 0.8401559070 0.0264587114 2139.0998 - 124 -263.2699114982 0.285E-03 0.8400211879 0.0264474308 2150.6120 - 126 -263.2699172074 0.282E-03 0.8400025937 0.0264501419 2159.4306 - 131 -263.2699853838 0.278E-03 0.8405118647 0.0264594499 2167.0092 - 132 -263.2700042754 0.276E-03 0.8406410093 0.0264625837 2195.7730 - 142 -263.2699696963 0.264E-03 0.8402702981 0.0264607778 2271.7267 - 143 -263.2699227737 0.267E-03 0.8400070322 0.0264522509 2286.0535 + 3 -263.5710460846 0.332E-02 0.8030944843 0.0243315181 295.9584 + 4 -263.5726677722 0.321E-02 0.8134465889 0.0245748470 402.9592 + 5 -263.5705869198 0.324E-02 0.8011753712 0.0242078489 465.9691 + 8 -263.5719673652 0.203E-02 0.8108733128 0.0244069636 503.1339 + 9 -263.5720545665 0.178E-02 0.8110598017 0.0244328663 563.2491 + 12 -263.5727676163 0.139E-02 0.8146194525 0.0245915763 610.5959 + 13 -263.5725477460 0.125E-02 0.8133484384 0.0245531702 613.5036 + 14 -263.5724954128 0.116E-02 0.8124887922 0.0245560634 688.8071 + 17 -263.5722423354 0.105E-02 0.8108031338 0.0245158354 707.4753 + 18 -263.5721121309 0.996E-03 0.8098285091 0.0245053184 725.6515 + 19 -263.5721128736 0.942E-03 0.8097371201 0.0245111137 746.8971 + 20 -263.5721633123 0.894E-03 0.8096773949 0.0245321721 886.4880 + 27 -263.5717019993 0.808E-03 0.8059233346 0.0244951570 900.0079 + 28 -263.5717171267 0.778E-03 0.8063452459 0.0244888948 968.3790 + 30 -263.5719062658 0.776E-03 0.8075862005 0.0245174054 1005.1390 + 32 -263.5717253284 0.749E-03 0.8067038187 0.0244794777 1022.1991 + 33 -263.5720493813 0.774E-03 0.8087636125 0.0245300385 1039.7990 + 34 -263.5721263268 0.755E-03 0.8093072403 0.0245412625 1063.6282 + 35 -263.5721060251 0.729E-03 0.8092017435 0.0245373381 1123.8821 + 38 -263.5722184991 0.694E-03 0.8099298549 0.0245560621 1163.8272 + 40 -263.5722268782 0.661E-03 0.8100789851 0.0245564695 1184.6190 + 41 -263.5722279061 0.644E-03 0.8100708508 0.0245578201 1208.6930 + 42 -263.5721849938 0.630E-03 0.8099783639 0.0245437155 1292.7240 + 45 -263.5720054038 0.563E-03 0.8086482724 0.0245196647 1304.0600 + 47 -263.5719935117 0.539E-03 0.8084181903 0.0245232275 1321.6580 + 48 -263.5720122554 0.519E-03 0.8084251293 0.0245284082 1332.4495 + 52 -263.5717823745 0.511E-03 0.8070396082 0.0244882128 1363.7740 + 54 -263.5717099381 0.477E-03 0.8062315997 0.0244891293 1403.6041 + 55 -263.5717169921 0.469E-03 0.8063305733 0.0244884768 1444.3270 + 58 -263.5717136953 0.425E-03 0.8061894637 0.0244911339 1448.2011 + 62 -263.5719910675 0.423E-03 0.8076301791 0.0245444061 1506.8674 + 65 -263.5720742146 0.408E-03 0.8080239019 0.0245650621 1509.7050 + 68 -263.5721020408 0.400E-03 0.8083463795 0.0245658512 1518.2901 + 69 -263.5720954240 0.394E-03 0.8081916656 0.0245680201 1521.5512 + 70 -263.5721652648 0.394E-03 0.8086209477 0.0245801403 1558.1441 + 71 -263.5721172470 0.392E-03 0.8084140095 0.0245698651 1566.5410 + 72 -263.5721109222 0.386E-03 0.8084636041 0.0245665405 1569.1660 + 74 -263.5720754009 0.379E-03 0.8082091630 0.0245608960 1575.8891 + 75 -263.5721123267 0.376E-03 0.8084281227 0.0245671669 1612.4211 + 76 -263.5721417000 0.372E-03 0.8085940280 0.0245719581 1614.4870 + 77 -263.5721671792 0.368E-03 0.8088457734 0.0245732690 1625.5954 + 78 -263.5721875402 0.364E-03 0.8090825624 0.0245742138 1639.8211 + 82 -263.5721379073 0.350E-03 0.8091191365 0.0245574471 1678.8890 + 83 -263.5721348865 0.346E-03 0.8091119028 0.0245567884 1682.0270 + 87 -263.5722404598 0.336E-03 0.8097438907 0.0245736794 1775.4920 + 96 -263.5724514878 0.330E-03 0.8111682754 0.0246061179 1802.6518 + 104 -263.5725550519 0.320E-03 0.8118711680 0.0246212017 1844.0360 + 105 -263.5725470085 0.317E-03 0.8118366195 0.0246193916 1847.7840 + 110 -263.5726509665 0.321E-03 0.8126062763 0.0246334726 1887.1790 + 113 -263.5725261157 0.317E-03 0.8122170275 0.0246013430 1888.7120 + 114 -263.5724947574 0.316E-03 0.8120231918 0.0245964494 1938.0749 + 115 -263.5725085848 0.314E-03 0.8121497043 0.0245975941 1964.4549 + 123 -263.5726303635 0.308E-03 0.8129853214 0.0246157392 2016.0516 + 124 -263.5726284523 0.305E-03 0.8130136148 0.0246141146 2020.5920 + 131 -263.5726552323 0.291E-03 0.8132069462 0.0246169311 2029.1202 + 132 -263.5726717185 0.289E-03 0.8132984213 0.0246200284 2047.1682 + 135 -263.5726376253 0.285E-03 0.8131338422 0.0246138431 2063.1860 + 137 -263.5726599868 0.279E-03 0.8133512106 0.0246145298 2090.4621 + 138 -263.5727206263 0.284E-03 0.8137207270 0.0246249661 2094.0010 + 139 -263.5727062528 0.282E-03 0.8136420098 0.0246223202 2116.3600 + 143 -263.5727744511 0.277E-03 0.8139933538 0.0246353087 2122.7160 + 144 -263.5727893238 0.275E-03 0.8141550755 0.0246360613 2123.8623 + 145 -263.5727951768 0.273E-03 0.8141417118 0.0246382528 2134.6599 + 146 -263.5727508466 0.269E-03 0.8137865100 0.0246335989 2140.0804 + 148 -263.5728009572 0.271E-03 0.8141032428 0.0246415769 2169.4034 + 150 -263.5727800537 0.270E-03 0.8139661598 0.0246381956 2172.5504 + 151 -263.5727749157 0.269E-03 0.8139353150 0.0246372718 2181.7638 + 152 -263.5727959066 0.268E-03 0.8140771348 0.0246402912 2186.9738 + 154 -263.5727831805 0.262E-03 0.8139155470 0.0246401599 2212.8550 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 7.837612 GB ] [ VIRT MEM : 13.021038 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 6467.596132 s ] [ CPU TIME: 455691.891406 s ] <<<<< .. +.. >>>>> [ RES MEM : 7.277145 GB ] [ VIRT MEM : 12.075153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5971.739207 s ] [ CPU TIME: 420153.221823 s ] <<<<< .. -* Number of generators 2620414 +* Number of generators 2620400 -.. >>>>> [ RES MEM : 7.837612 GB ] [ VIRT MEM : 13.021038 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 6467.603067 s ] [ CPU TIME: 455692.389103 s ] <<<<< .. +.. >>>>> [ RES MEM : 7.277145 GB ] [ VIRT MEM : 12.075153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5971.745288 s ] [ CPU TIME: 420153.658778 s ] <<<<< .. -* Number of selectors 2620414 +* Number of selectors 2620400 * Number of comb teeth 100 * pt2_n_tasks_max 263 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.8556460992026255 +* Correlation ratio 0.8444020433580210 Summary at N_det = 2621440 ----------------------------------- @@ -3673,26 +3642,26 @@ Summary at N_det = 2621440 # ============ ============================= State 1 # ============ ============================= -# E -263.12519715 -# PT2 -0.14472562 0.00026675 -# rPT2 -0.14099596 0.00025988 +# E -263.43464335 +# PT2 -0.13813983 0.00026164 +# rPT2 -0.13481790 0.00025535 # -# E+PT2 -263.26992277 0.00026675 -# E+rPT2 -263.26619311 0.00025988 +# E+PT2 -263.57278318 0.00026164 +# E+rPT2 -263.56946125 0.00025535 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 - < S^2 > = 6.991903973541978E-003 - E = -263.125197148894 - Variance = 0.840007032162030 - PT norm = 0.162641479775136 - PT2 = -0.144725624761278 - rPT2 = -0.140995964135941 - E+PT2 = -263.269922773655 +/- 2.667540574987033E-004 - E+rPT2 = -263.266193113029 +/- 2.598796556328079E-004 + < S^2 > = 5.983354984470075E-003 + E = -263.434643349640 + Variance = 0.813915547015141 + PT norm = 0.156971844379636 + PT2 = -0.138139830897102 + rPT2 = -0.134817896369411 + E+PT2 = -263.572783180537 +/- 2.616419895430307E-004 + E+rPT2 = -263.569461246010 +/- 2.553501217065609E-004 ----- Energy components @@ -3702,10 +3671,10 @@ Summary at N_det = 2621440 --------- Vnn = 209.082044377177 - Ven = -1031.97035296999 - Vee = 296.620787134770 + Ven = -1032.16073587196 + Vee = 296.512752557577 Vecp = 0.000000000000000E+000 - T = 263.142324309152 + T = 263.131295587566 @@ -3718,20 +3687,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.1421 -263.33654300 - -0.1442 -263.34828245 - -0.1501 -263.32580317 - -0.1665 -263.30940011 - -0.1965 -263.30637410 - -0.2380 -263.30582338 - -0.2898 -263.30484688 + -0.1364 -263.56654427 + -0.1384 -263.60911056 + -0.1426 -263.61765622 + -0.1519 -263.61528134 + -0.1705 -263.61069311 + -0.2052 -263.60618885 + -0.2563 -263.60271554 =========== =================== -* Number of unique beta determinants 730497 -* Number of unique alpha determinants 752107 +* Number of unique beta determinants 683182 +* Number of unique alpha determinants 702471 -.. >>>>> [ RES MEM : 6.702351 GB ] [ VIRT MEM : 13.244980 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 6626.009598 s ] [ CPU TIME: 466732.961994 s ] <<<<< .. +.. >>>>> [ RES MEM : 6.929573 GB ] [ VIRT MEM : 12.975849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6146.845710 s ] [ CPU TIME: 432223.296617 s ] <<<<< .. Davidson Diagonalization @@ -3741,191 +3710,178 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 72 -* Memory(Gb) 9.175090387463570 +* Memory(Gb) 9.028457939624786 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -263.1251971496 0.006992 0.288E-03 - 2 -263.1265189639 0.007395 0.103E-04 - 3 -263.1265480710 0.007480 0.199E-05 - 4 -263.1265512441 0.007536 0.489E-06 - 5 -263.1265521914 0.007581 0.199E-06 - 6 -263.1265525140 0.007612 0.485E-07 - 7 -263.1265526326 0.007630 0.813E-08 - 8 -263.1265526605 0.007633 0.277E-08 - 9 -263.1265526667 0.007634 0.523E-09 - 10 -263.1265526679 0.007633 0.963E-10 + 1 -263.4346433497 0.005983 0.307E-03 + 2 -263.4361287751 0.006447 0.111E-04 + 3 -263.4361559317 0.006483 0.268E-05 + 4 -263.4361591753 0.006509 0.216E-06 + 5 -263.4361597232 0.006521 0.390E-07 + 6 -263.4361598288 0.006526 0.109E-07 + 7 -263.4361598539 0.006530 0.150E-08 + 8 -263.4361598586 0.006530 0.275E-09 + 9 -263.4361598593 0.006530 0.531E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 12.072372 GB ] [ VIRT MEM : 19.556580 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 8171.931170 s ] [ CPU TIME: 574050.301303 s ] <<<<< .. +.. >>>>> [ RES MEM : 11.593796 GB ] [ VIRT MEM : 18.812126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7667.473813 s ] [ CPU TIME: 537432.566403 s ] <<<<< .. -.. >>>>> [ RES MEM : 6.994465 GB ] [ VIRT MEM : 13.538986 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 8172.463961 s ] [ CPU TIME: 574057.428747 s ] <<<<< .. +.. >>>>> [ RES MEM : 6.750259 GB ] [ VIRT MEM : 12.794533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7667.965108 s ] [ CPU TIME: 537439.694762 s ] <<<<< .. -* Energy of state 1 -263.1265526678674 -* S^2 of state 1 0.7632803587243479E-02 +* Energy of state 1 -263.4361598592925 +* S^2 of state 1 0.6530279218485732E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 7.021496 GB ] [ VIRT MEM : 13.570877 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 8236.875779 s ] [ CPU TIME: 574895.784892 s ] <<<<< .. +.. >>>>> [ RES MEM : 6.770386 GB ] [ VIRT MEM : 12.814541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7743.295470 s ] [ CPU TIME: 538312.894518 s ] <<<<< .. -* Number of generators 5239285 +* Number of generators 5240183 -.. >>>>> [ RES MEM : 7.021496 GB ] [ VIRT MEM : 13.570877 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 8236.887908 s ] [ CPU TIME: 574896.656156 s ] <<<<< .. +.. >>>>> [ RES MEM : 6.770386 GB ] [ VIRT MEM : 12.814541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7743.307238 s ] [ CPU TIME: 538313.739945 s ] <<<<< .. -* Number of selectors 5239285 +* Number of selectors 5240183 * Number of comb teeth 100 -* pt2_n_tasks_max 524 -* PT2 Energy denominator -263.1265526678674 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.4361598592925 -.. >>>>> [ RES MEM : 7.379410 GB ] [ VIRT MEM : 13.278404 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 8240.658863 s ] [ CPU TIME: 575088.635554 s ] <<<<< .. +.. >>>>> [ RES MEM : 7.678097 GB ] [ VIRT MEM : 13.722267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7747.079253 s ] [ CPU TIME: 538482.044260 s ] <<<<< .. -* Number of generators 5239285 +* Number of generators 5240183 -.. >>>>> [ RES MEM : 7.379410 GB ] [ VIRT MEM : 13.278404 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 8240.670542 s ] [ CPU TIME: 575088.647146 s ] <<<<< .. +.. >>>>> [ RES MEM : 7.678097 GB ] [ VIRT MEM : 13.722267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7747.090396 s ] [ CPU TIME: 538482.055316 s ] <<<<< .. -* Number of selectors 5239285 +* Number of selectors 5240183 * Number of comb teeth 100 -* pt2_n_tasks_max 524 -* Number of tasks 6225343 -* Number of fragmented tasks 25154 +* pt2_n_tasks_max 525 +* Number of tasks 5948902 +* Number of fragmented tasks 16910 * Number of threads for PT2 72 -* Memory (Gb) 33.15232530962676 +* Memory (Gb) 33.15238640610129 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -263.2726549078 0.408E-02 0.8454510683 0.0267354642 577.8424 - 4 -263.2711809772 0.318E-02 0.8358249545 0.0265404593 634.2995 - 5 -263.2711933061 0.239E-02 0.8370566185 0.0265063461 760.5015 - 6 -263.2716953725 0.200E-02 0.8409960920 0.0265710897 853.8714 - 7 -263.2718959356 0.168E-02 0.8385779191 0.0267322909 917.1789 - 8 -263.2719520536 0.146E-02 0.8400121326 0.0267031552 1093.0723 - 9 -263.2720002505 0.128E-02 0.8416434145 0.0266635558 1141.4009 - 10 -263.2722869279 0.118E-02 0.8423084026 0.0267415463 1163.7853 - 12 -263.2721928889 0.978E-03 0.8414474105 0.0267372657 1258.7473 - 13 -263.2720093508 0.987E-03 0.8412123080 0.0266703514 1282.5249 - 14 -263.2715419625 0.103E-02 0.8387161847 0.0265794035 1401.3535 - 15 -263.2713427467 0.997E-03 0.8375389441 0.0265435470 1434.8228 - 17 -263.2711098613 0.934E-03 0.8366768258 0.0264879869 1446.1432 - 18 -263.2709262616 0.899E-03 0.8357404434 0.0264545905 1517.2172 - 19 -263.2712560468 0.913E-03 0.8393630102 0.0264609526 1653.4219 - 20 -263.2710912799 0.880E-03 0.8388399181 0.0264096118 1733.9945 - 22 -263.2711329263 0.800E-03 0.8400072761 0.0264009728 1757.1763 - 23 -263.2711127044 0.764E-03 0.8403980075 0.0263790255 1798.1584 - 24 -263.2711497590 0.733E-03 0.8406652394 0.0263849643 1833.6073 - 25 -263.2708401690 0.769E-03 0.8387340915 0.0263316787 1928.0962 - 27 -263.2709519521 0.707E-03 0.8389696806 0.0263573795 1996.2333 - 28 -263.2709640618 0.681E-03 0.8391413833 0.0263597899 2090.5715 - 29 -263.2709040827 0.659E-03 0.8380830933 0.0263704468 2239.1472 - 31 -263.2709228892 0.622E-03 0.8386447460 0.0263653472 2261.5263 - 32 -263.2708029579 0.614E-03 0.8378254736 0.0263488558 2297.5456 - 33 -263.2711224409 0.631E-03 0.8396404272 0.0264077394 2302.9034 - 34 -263.2711340381 0.612E-03 0.8399113412 0.0264037567 2420.0672 - 35 -263.2709511130 0.622E-03 0.8388689371 0.0263697822 2463.3323 - 36 -263.2708575079 0.612E-03 0.8382002151 0.0263567037 2503.7671 - 39 -263.2706755365 0.601E-03 0.8371655140 0.0263232084 2606.9693 - 40 -263.2706733261 0.586E-03 0.8369647967 0.0263296985 2669.1303 - 41 -263.2707030175 0.572E-03 0.8371322172 0.0263360747 2695.1672 - 42 -263.2706289786 0.563E-03 0.8363112559 0.0263339310 2754.8363 - 43 -263.2708013316 0.577E-03 0.8373617839 0.0263617360 2800.2525 - 44 -263.2707485806 0.566E-03 0.8369099297 0.0263568451 2819.1699 - 46 -263.2707372380 0.557E-03 0.8370678085 0.0263476544 2841.8882 - 47 -263.2708019393 0.551E-03 0.8379104846 0.0263429320 2934.4017 - 49 -263.2706754816 0.539E-03 0.8375914801 0.0263076481 2983.6633 - 50 -263.2706024999 0.533E-03 0.8369964719 0.0262995563 3025.8149 - 51 -263.2705449885 0.526E-03 0.8367492584 0.0262874514 3048.0747 - 52 -263.2705998902 0.520E-03 0.8370271573 0.0263007195 3137.0093 - 55 -263.2703496830 0.537E-03 0.8355121685 0.0262576055 3178.9604 - 58 -263.2702242986 0.519E-03 0.8350763528 0.0262278708 3238.5672 - 60 -263.2701203120 0.511E-03 0.8345559456 0.0262061629 3257.7074 - 62 -263.2701975601 0.507E-03 0.8350693884 0.0262167759 3316.8233 - 63 -263.2702296537 0.500E-03 0.8354119280 0.0262183034 3329.9732 - 64 -263.2702608097 0.494E-03 0.8356788515 0.0262201405 3394.6923 - 68 -263.2702658802 0.470E-03 0.8357625582 0.0262231316 3418.1053 - 69 -263.2702584526 0.463E-03 0.8356780683 0.0262235226 3464.6342 - 71 -263.2702930921 0.451E-03 0.8358810697 0.0262287288 3505.0863 - 73 -263.2701590034 0.444E-03 0.8350962366 0.0262070466 3559.8522 - 74 -263.2701111389 0.441E-03 0.8348473711 0.0261983197 3606.2543 - 76 -263.2703725557 0.468E-03 0.8361699781 0.0262497881 3618.2034 - 77 -263.2703504189 0.462E-03 0.8360332771 0.0262462679 3701.5733 - 80 -263.2704101897 0.450E-03 0.8364818581 0.0262542444 3708.5600 - 81 -263.2703791845 0.445E-03 0.8363610313 0.0262466407 3767.6564 - 82 -263.2704578569 0.447E-03 0.8367897224 0.0262611490 3772.7414 - 83 -263.2704545155 0.441E-03 0.8366445736 0.0262627107 3794.5206 - 85 -263.2704746909 0.432E-03 0.8368340170 0.0262640525 3798.2112 - 86 -263.2704775676 0.427E-03 0.8367399323 0.0262674670 3830.3994 - 87 -263.2704942783 0.423E-03 0.8367667124 0.0262716342 3886.0874 - 89 -263.2704180028 0.426E-03 0.8365040730 0.0262522445 3926.4234 - 91 -263.2703509919 0.420E-03 0.8361209924 0.0262388134 4019.5642 - 92 -263.2703627048 0.415E-03 0.8361977853 0.0262399821 4040.1148 - 96 -263.2703200884 0.400E-03 0.8360477497 0.0262303203 4061.8808 - 97 -263.2703594734 0.405E-03 0.8362260465 0.0262389477 4100.2414 - 98 -263.2704017114 0.403E-03 0.8363661283 0.0262493339 4117.4122 - 103 -263.2704004584 0.397E-03 0.8361312386 0.0262533761 4174.9142 - 104 -263.2703725324 0.394E-03 0.8359866251 0.0262481902 4261.0609 - 107 -263.2703609898 0.387E-03 0.8359187878 0.0262460361 4284.5423 - 109 -263.2703938991 0.375E-03 0.8364088410 0.0262419367 4302.3486 - 110 -263.2703604514 0.373E-03 0.8361812748 0.0262372757 4342.6227 - 112 -263.2704266987 0.369E-03 0.8365755468 0.0262483610 4405.6994 - 115 -263.2704017575 0.362E-03 0.8363387749 0.0262456949 4434.5076 - 117 -263.2702852383 0.365E-03 0.8355495760 0.0262285035 4440.6203 - 120 -263.2702706943 0.352E-03 0.8359336542 0.0262114202 4566.0832 - 124 -263.2702557411 0.344E-03 0.8359333550 0.0262061961 4627.5261 - 125 -263.2702642576 0.342E-03 0.8361366954 0.0262036133 4630.5403 - 126 -263.2702540313 0.339E-03 0.8360658239 0.0262020789 4656.1743 - 128 -263.2702563543 0.335E-03 0.8361376347 0.0262002378 4658.5462 - 129 -263.2702265889 0.333E-03 0.8360301209 0.0261929682 4696.7553 - 131 -263.2702156047 0.333E-03 0.8361078786 0.0261853380 4787.4802 - 136 -263.2701909141 0.324E-03 0.8357528337 0.0261864599 4790.5343 - 137 -263.2701544992 0.324E-03 0.8355330936 0.0261805030 4826.5653 - 138 -263.2701256047 0.323E-03 0.8353767715 0.0261746416 4833.0963 - 139 -263.2701037531 0.321E-03 0.8352682094 0.0261704363 4842.9533 - 141 -263.2700995493 0.314E-03 0.8353166754 0.0261672128 4879.6300 - 142 -263.2701192417 0.312E-03 0.8353627351 0.0261724926 4973.5630 - 144 -263.2701115944 0.308E-03 0.8352566136 0.0261736416 5056.5873 - 151 -263.2700131418 0.296E-03 0.8346871483 0.0261561841 5070.8518 - 152 -263.2700098344 0.294E-03 0.8346614488 0.0261560947 5080.2573 - 153 -263.2699988862 0.292E-03 0.8346211747 0.0261536313 5122.4673 - 154 -263.2700352811 0.293E-03 0.8347815458 0.0261616320 5143.8052 - 155 -263.2700451611 0.291E-03 0.8348069781 0.0261651530 5173.4813 - 156 -263.2700775045 0.291E-03 0.8349396032 0.0261724923 5212.9317 - 158 -263.2700461032 0.291E-03 0.8347457926 0.0261678981 5268.3233 - 162 -263.2700339237 0.278E-03 0.8345012820 0.0261697731 5273.9063 - 163 -263.2700362260 0.276E-03 0.8345095937 0.0261704717 5311.5052 - 167 -263.2701299069 0.276E-03 0.8350368750 0.0261882018 5331.1116 - 169 -263.2701027953 0.273E-03 0.8348523593 0.0261844306 5371.9138 - 170 -263.2700995909 0.272E-03 0.8348382112 0.0261837151 5435.7196 + 3 -263.5698834742 0.245E-02 0.7866497966 0.0239013753 655.7440 + 4 -263.5702940215 0.204E-02 0.7949548577 0.0238476063 739.6159 + 5 -263.5704786762 0.159E-02 0.7948003778 0.0239019049 851.0263 + 6 -263.5711840477 0.148E-02 0.8010643896 0.0239595273 926.7087 + 7 -263.5712247758 0.124E-02 0.8009856652 0.0239620830 1044.2807 + 8 -263.5721380012 0.137E-02 0.8064204446 0.0241200039 1194.7137 + 9 -263.5722691662 0.122E-02 0.8069053598 0.0241462419 1232.0216 + 10 -263.5724720933 0.111E-02 0.8090196337 0.0241565484 1270.7866 + 11 -263.5728099885 0.106E-02 0.8105115208 0.0242245084 1307.7550 + 12 -263.5726010430 0.959E-03 0.8081246259 0.0242186688 1446.9517 + 14 -263.5726270380 0.867E-03 0.8089569132 0.0242192152 1526.3187 + 15 -263.5729281436 0.862E-03 0.8108285925 0.0242691866 1669.3146 + 18 -263.5732239343 0.738E-03 0.8118226918 0.0243365572 1739.6077 + 19 -263.5737397567 0.872E-03 0.8142991682 0.0244375093 1850.8273 + 20 -263.5735182746 0.856E-03 0.8129716176 0.0243972069 1925.2876 + 22 -263.5731827569 0.854E-03 0.8100284452 0.0243715378 1926.4503 + 23 -263.5731299367 0.818E-03 0.8095340353 0.0243653176 1964.3906 + 24 -263.5730635767 0.780E-03 0.8088082960 0.0243607304 2030.3537 + 26 -263.5726766672 0.773E-03 0.8064693013 0.0242930749 2040.1406 + 27 -263.5727965558 0.753E-03 0.8067139758 0.0243269082 2157.5497 + 28 -263.5726767787 0.735E-03 0.8059794417 0.0243039565 2258.3622 + 29 -263.5726873993 0.710E-03 0.8061496842 0.0243056447 2325.1112 + 30 -263.5728361490 0.696E-03 0.8068495818 0.0243359070 2402.9406 + 32 -263.5727690844 0.656E-03 0.8065411765 0.0243235948 2523.6517 + 34 -263.5727711608 0.637E-03 0.8071745765 0.0243057509 2590.2699 + 35 -263.5728297985 0.605E-03 0.8073358827 0.0243214378 2615.3235 + 37 -263.5728389622 0.572E-03 0.8078766676 0.0243073609 2695.4007 + 39 -263.5728932652 0.544E-03 0.8077011921 0.0243304788 2766.3136 + 41 -263.5728913269 0.515E-03 0.8082973682 0.0243108893 2836.0262 + 42 -263.5728905837 0.502E-03 0.8080409642 0.0243173106 2901.8566 + 43 -263.5728996672 0.490E-03 0.8081767433 0.0243155465 2961.1528 + 45 -263.5729546177 0.508E-03 0.8080935445 0.0243376418 2999.7215 + 47 -263.5730718577 0.491E-03 0.8082208512 0.0243773423 3152.0618 + 50 -263.5731383689 0.476E-03 0.8082701819 0.0243997344 3176.9312 + 52 -263.5733652353 0.487E-03 0.8095871558 0.0244415252 3220.3038 + 54 -263.5733578203 0.469E-03 0.8094272044 0.0244419416 3301.6878 + 55 -263.5732922775 0.465E-03 0.8089683684 0.0244330815 3350.4249 + 56 -263.5732433790 0.459E-03 0.8085713433 0.0244273113 3399.4750 + 58 -263.5733331411 0.442E-03 0.8087913211 0.0244515139 3405.3176 + 60 -263.5732502618 0.432E-03 0.8083396237 0.0244353648 3455.8997 + 63 -263.5731889523 0.416E-03 0.8079961314 0.0244242335 3469.5726 + 64 -263.5732637535 0.409E-03 0.8083519118 0.0244393255 3481.5427 + 65 -263.5732311955 0.404E-03 0.8081983743 0.0244344605 3516.9886 + 68 -263.5732093586 0.390E-03 0.8079506990 0.0244336118 3529.4007 + 69 -263.5732456810 0.386E-03 0.8082641172 0.0244373141 3585.7542 + 70 -263.5731870377 0.385E-03 0.8079259734 0.0244265012 3622.9126 + 71 -263.5731513380 0.381E-03 0.8077829977 0.0244190347 3647.1434 + 73 -263.5732768225 0.380E-03 0.8084257908 0.0244434872 3653.9084 + 74 -263.5732210494 0.379E-03 0.8080199172 0.0244358728 3716.3717 + 75 -263.5732337701 0.374E-03 0.8080025709 0.0244409004 3757.0676 + 77 -263.5731619061 0.371E-03 0.8072273190 0.0244379634 3805.3837 + 78 -263.5731503550 0.367E-03 0.8071358288 0.0244365373 3807.2616 + 80 -263.5730369551 0.368E-03 0.8064686363 0.0244167480 3849.6046 + 81 -263.5729904376 0.367E-03 0.8061820522 0.0244087377 3859.8787 + 82 -263.5729544429 0.364E-03 0.8059604631 0.0244026943 3909.7866 + 83 -263.5730363767 0.356E-03 0.8064978102 0.0244150143 3933.9156 + 85 -263.5730295446 0.355E-03 0.8065040565 0.0244113671 3937.1966 + 86 -263.5730484570 0.351E-03 0.8066908213 0.0244121000 3995.9663 + 87 -263.5731127525 0.353E-03 0.8071816161 0.0244208569 4004.7676 + 89 -263.5730804806 0.347E-03 0.8069635173 0.0244151273 4082.5130 + 91 -263.5731278886 0.350E-03 0.8071041904 0.0244272007 4094.6169 + 95 -263.5730406956 0.341E-03 0.8062841121 0.0244218056 4113.0856 + 96 -263.5730553771 0.338E-03 0.8064490637 0.0244228506 4168.2796 + 97 -263.5730726853 0.334E-03 0.8064629906 0.0244282079 4203.5237 + 101 -263.5731776800 0.326E-03 0.8072123324 0.0244420058 4221.6007 + 103 -263.5731179819 0.323E-03 0.8068790131 0.0244307734 4286.4565 + 104 -263.5731062648 0.320E-03 0.8067604522 0.0244297724 4301.4325 + 105 -263.5730932291 0.317E-03 0.8067503903 0.0244261929 4358.9297 + 107 -263.5731585672 0.324E-03 0.8071879636 0.0244352974 4373.0916 + 110 -263.5731139080 0.309E-03 0.8068175095 0.0244313241 4379.3167 + 111 -263.5731428101 0.307E-03 0.8070609653 0.0244343918 4444.5377 + 113 -263.5730868774 0.304E-03 0.8067128906 0.0244247390 4450.0147 + 114 -263.5731369770 0.306E-03 0.8069732683 0.0244340573 4457.8542 + 115 -263.5730946053 0.306E-03 0.8067025294 0.0244269279 4494.1084 + 117 -263.5730974139 0.301E-03 0.8067725775 0.0244256840 4508.9536 + 118 -263.5731028535 0.299E-03 0.8069223049 0.0244240330 4534.2526 + 119 -263.5731415403 0.298E-03 0.8073619575 0.0244233970 4572.9373 + 120 -263.5731504908 0.296E-03 0.8074837163 0.0244232781 4648.5826 + 125 -263.5731178354 0.288E-03 0.8072411504 0.0244179355 4667.3919 + 126 -263.5730947796 0.287E-03 0.8072014939 0.0244113751 4691.9057 + 128 -263.5731089320 0.283E-03 0.8074074393 0.0244111128 4752.0197 + 131 -263.5730915403 0.277E-03 0.8075096145 0.0244026300 4836.2728 + 137 -263.5730210216 0.270E-03 0.8069760468 0.0243929584 4843.6066 + 138 -263.5729961219 0.269E-03 0.8068142586 0.0243886275 4861.1280 + 141 -263.5729812341 0.264E-03 0.8067293096 0.0243864002 4870.5995 + 142 -263.5729660530 0.262E-03 0.8065707872 0.0243852906 4874.9382 + 143 -263.5729290647 0.263E-03 0.8064036392 0.0243780954 4880.2031 + 144 -263.5729069337 0.262E-03 0.8062329422 0.0243753988 4915.9864 + 145 -263.5729079002 0.260E-03 0.8062117168 0.0243759262 4932.9138 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 9.672935 GB ] [ VIRT MEM : 14.823570 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 13697.211119 s ] [ CPU TIME: 964380.263505 s ] <<<<< .. +.. >>>>> [ RES MEM : 9.575932 GB ] [ VIRT MEM : 14.314644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12699.764209 s ] [ CPU TIME: 891080.338561 s ] <<<<< .. -* Number of generators 5239285 +* Number of generators 5240183 -.. >>>>> [ RES MEM : 9.672935 GB ] [ VIRT MEM : 14.823570 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 13697.223131 s ] [ CPU TIME: 964380.274778 s ] <<<<< .. +.. >>>>> [ RES MEM : 9.575932 GB ] [ VIRT MEM : 14.314644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12699.775364 s ] [ CPU TIME: 891080.349630 s ] <<<<< .. -* Number of selectors 5239285 +* Number of selectors 5240183 * Number of comb teeth 100 -* pt2_n_tasks_max 524 +* pt2_n_tasks_max 525 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.8568200430216808 +* Correlation ratio 0.8459642389783132 Summary at N_det = 5242880 ----------------------------------- @@ -3933,26 +3889,26 @@ Summary at N_det = 5242880 # ============ ============================= State 1 # ============ ============================= -# E -263.12655267 -# PT2 -0.14354692 0.00027183 -# rPT2 -0.13988423 0.00026489 +# E -263.43615986 +# PT2 -0.13674804 0.00026041 +# rPT2 -0.13349400 0.00025421 # -# E+PT2 -263.27009959 0.00027183 -# E+rPT2 -263.26643690 0.00026489 +# E+PT2 -263.57290790 0.00026041 +# E+rPT2 -263.56965386 0.00025421 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 - < S^2 > = 7.632803587243479E-003 - E = -263.126552667867 - Variance = 0.834838211166958 - PT norm = 0.161813828605201 - PT2 = -0.143546923029691 - rPT2 = -0.139884234093311 - E+PT2 = -263.270099590897 +/- 2.718282982768948E-004 - E+rPT2 = -263.266436901961 +/- 2.648924303413080E-004 + < S^2 > = 6.530279218485732E-003 + E = -263.436159859293 + Variance = 0.806211716817027 + PT norm = 0.156127916171735 + PT2 = -0.136748040907427 + rPT2 = -0.133494000990065 + E+PT2 = -263.572907900200 +/- 2.604075697969761E-004 + E+rPT2 = -263.569653860283 +/- 2.542109426184111E-004 ----- Energy components @@ -3962,10 +3918,10 @@ Summary at N_det = 5242880 --------- Vnn = 209.082044377177 - Ven = -1031.97278131647 - Vee = 296.618946596770 + Ven = -1032.16159443561 + Vee = 296.509253421135 Vecp = 0.000000000000000E+000 - T = 263.145237674657 + T = 263.134136778008 @@ -3978,20 +3934,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.1410 -263.29711182 - -0.1421 -263.31658035 - -0.1442 -263.33633016 - -0.1501 -263.32520339 - -0.1665 -263.31025494 - -0.1965 -263.30689100 - -0.2380 -263.30615590 + -0.1348 -263.58907598 + -0.1364 -263.57673234 + -0.1384 -263.60046219 + -0.1426 -263.61225774 + -0.1519 -263.61346612 + -0.1705 -263.61026146 + -0.2052 -263.60621353 =========== =================== -* Number of unique beta determinants 1297431 -* Number of unique alpha determinants 1355062 +* Number of unique beta determinants 1196408 +* Number of unique alpha determinants 1246850 -.. >>>>> [ RES MEM : 10.420135 GB ] [ VIRT MEM : 18.160805 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 14225.502793 s ] [ CPU TIME: 1001069.706036 s ] <<<<< .. +.. >>>>> [ RES MEM : 9.923100 GB ] [ VIRT MEM : 16.924313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13313.775753 s ] [ CPU TIME: 933499.216388 s ] <<<<< .. Davidson Diagonalization @@ -4001,210 +3957,199 @@ Davidson Diagonalization * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 72 -* Memory(Gb) 17.90943804010749 +* Memory(Gb) 17.58976299688220 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -263.1265526682 0.007633 0.273E-03 - 2 -263.1278639854 0.008176 0.765E-05 - 3 -263.1278860560 0.008224 0.157E-05 - 4 -263.1278880366 0.008254 0.133E-06 - 5 -263.1278883385 0.008271 0.715E-07 - 6 -263.1278884325 0.008284 0.177E-07 - 7 -263.1278884879 0.008302 0.501E-08 - 8 -263.1278885053 0.008309 0.134E-08 - 9 -263.1278885086 0.008312 0.209E-09 - 10 -263.1278885092 0.008312 0.445E-10 + 1 -263.4361598595 0.006530 0.335E-03 + 2 -263.4378120340 0.007110 0.119E-04 + 3 -263.4378412948 0.007137 0.312E-05 + 4 -263.4378447458 0.007155 0.151E-06 + 5 -263.4378451930 0.007158 0.327E-07 + 6 -263.4378452664 0.007157 0.807E-08 + 7 -263.4378452868 0.007158 0.138E-08 + 8 -263.4378452908 0.007158 0.208E-09 + 9 -263.4378452913 0.007158 0.316E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 20.206852 GB ] [ VIRT MEM : 29.827709 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19444.373724 s ] [ CPU TIME: 1363474.623565 s ] <<<<< .. +.. >>>>> [ RES MEM : 19.581688 GB ] [ VIRT MEM : 28.930176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18746.362891 s ] [ CPU TIME: 1309475.174427 s ] <<<<< .. -.. >>>>> [ RES MEM : 10.050720 GB ] [ VIRT MEM : 17.794491 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19445.419670 s ] [ CPU TIME: 1363481.666389 s ] <<<<< .. +.. >>>>> [ RES MEM : 9.894306 GB ] [ VIRT MEM : 16.896957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18747.351527 s ] [ CPU TIME: 1309482.670196 s ] <<<<< .. -* Energy of state 1 -263.1278885091532 -* S^2 of state 1 0.8312144917980019E-02 +* Energy of state 1 -263.4378452913120 +* S^2 of state 1 0.7158081487419317E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 8.954498 GB ] [ VIRT MEM : 14.107567 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19575.153997 s ] [ CPU TIME: 1365155.416512 s ] <<<<< .. +.. >>>>> [ RES MEM : 8.708996 GB ] [ VIRT MEM : 13.460289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18876.903675 s ] [ CPU TIME: 1311110.864495 s ] <<<<< .. -* Number of generators 10477220 +* Number of generators 10478336 -.. >>>>> [ RES MEM : 8.954498 GB ] [ VIRT MEM : 14.107567 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19575.177049 s ] [ CPU TIME: 1365157.072566 s ] <<<<< .. +.. >>>>> [ RES MEM : 8.708996 GB ] [ VIRT MEM : 13.460289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18876.926702 s ] [ CPU TIME: 1311112.518750 s ] <<<<< .. -* Number of selectors 10477220 +* Number of selectors 10478336 * Number of comb teeth 100 * pt2_n_tasks_max 870 -* PT2 Energy denominator -263.1278885091532 +* PT2 Energy denominator -263.4378452913120 -.. >>>>> [ RES MEM : 10.729717 GB ] [ VIRT MEM : 15.884918 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19584.080293 s ] [ CPU TIME: 1365598.737137 s ] <<<<< .. +.. >>>>> [ RES MEM : 10.544010 GB ] [ VIRT MEM : 15.296734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18884.977466 s ] [ CPU TIME: 1311496.008468 s ] <<<<< .. -* Number of generators 10477220 +* Number of generators 10478336 -.. >>>>> [ RES MEM : 10.729717 GB ] [ VIRT MEM : 15.884918 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 19584.102291 s ] [ CPU TIME: 1365598.759021 s ] <<<<< .. +.. >>>>> [ RES MEM : 10.544010 GB ] [ VIRT MEM : 15.296734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18884.999490 s ] [ CPU TIME: 1311496.030379 s ] <<<<< .. -* Number of selectors 10477220 +* Number of selectors 10478336 * Number of comb teeth 100 * pt2_n_tasks_max 870 -* Number of tasks 11946251 -* Number of fragmented tasks 25223 +* Number of tasks 11545643 +* Number of fragmented tasks 17003 * Number of threads for PT2 72 -* Memory (Gb) 33.69753309115767 +* Memory (Gb) 33.69756331562996 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -263.2697681490 0.450E-03 0.8387089111 0.0253957123 1106.5973 - 4 -263.2694403018 0.469E-03 0.8284925212 0.0256048312 1389.6528 - 5 -263.2693836516 0.411E-03 0.8275305655 0.0256326433 1578.9894 - 6 -263.2694508731 0.339E-03 0.8272422949 0.0256839979 1833.4815 - 7 -263.2692806488 0.335E-03 0.8239983012 0.0257447738 2078.8044 - 8 -263.2696451709 0.423E-03 0.8264826876 0.0257898027 2292.5789 - 9 -263.2691642145 0.525E-03 0.8241238795 0.0257108861 2627.3238 - 11 -263.2693200889 0.697E-03 0.8230161239 0.0258071283 2691.2003 - 12 -263.2691972084 0.647E-03 0.8221880385 0.0257838963 2913.3854 - 13 -263.2696233249 0.649E-03 0.8265336349 0.0258111857 3069.9246 - 14 -263.2699639735 0.693E-03 0.8279009832 0.0258911542 3172.9835 - 15 -263.2698278454 0.640E-03 0.8267419757 0.0258725190 3364.9579 - 17 -263.2698447983 0.633E-03 0.8271570635 0.0258743567 3409.2004 - 18 -263.2696096682 0.642E-03 0.8256384236 0.0258374137 3617.0904 - 19 -263.2698135770 0.588E-03 0.8270531101 0.0258644575 3892.6621 - 20 -263.2698427753 0.558E-03 0.8267934694 0.0258804909 3977.5894 - 21 -263.2695072733 0.630E-03 0.8250461250 0.0258170880 4063.4853 - 22 -263.2694540363 0.603E-03 0.8245920744 0.0258077185 4159.0964 - 23 -263.2695756531 0.588E-03 0.8248765858 0.0258410502 4221.3184 - 24 -263.2696409006 0.567E-03 0.8249347394 0.0258620697 4291.3566 - 25 -263.2695759589 0.548E-03 0.8244353843 0.0258516605 4362.3421 - 27 -263.2696459448 0.530E-03 0.8259808162 0.0258381480 4594.9113 - 28 -263.2698537291 0.552E-03 0.8274695025 0.0258669346 4822.4015 - 29 -263.2699566487 0.542E-03 0.8276759343 0.0258972199 5012.6851 - 30 -263.2698595566 0.533E-03 0.8269817830 0.0258822873 5135.8344 - 32 -263.2697748512 0.503E-03 0.8263093027 0.0258771932 5285.3292 - 33 -263.2701705622 0.689E-03 0.8286083128 0.0259476667 5298.6866 - 34 -263.2703160724 0.684E-03 0.8297318574 0.0259638786 5497.6304 - 35 -263.2703171744 0.664E-03 0.8293643069 0.0259745925 5609.6174 - 36 -263.2703405086 0.646E-03 0.8294094946 0.0259812340 5695.6613 - 38 -263.2703965033 0.632E-03 0.8298115151 0.0259874587 5767.7705 - 39 -263.2703761461 0.615E-03 0.8294879710 0.0259898472 5783.6216 - 40 -263.2705247237 0.618E-03 0.8303870428 0.0260130455 5945.5204 - 41 -263.2704997417 0.612E-03 0.8302232879 0.0260084918 6160.0972 - 42 -263.2704586220 0.598E-03 0.8299135738 0.0260020239 6199.1855 - 43 -263.2704228920 0.585E-03 0.8297656576 0.0259936715 6340.5524 - 44 -263.2704419570 0.572E-03 0.8298475509 0.0259968805 6372.4034 - 45 -263.2703910990 0.562E-03 0.8295028149 0.0259894632 6463.1824 - 46 -263.2704715243 0.545E-03 0.8300454113 0.0260017204 6468.4144 - 47 -263.2704627998 0.533E-03 0.8303400014 0.0259887334 6600.0542 - 48 -263.2704414680 0.522E-03 0.8303504078 0.0259798604 6673.0544 - 49 -263.2705067466 0.512E-03 0.8307810153 0.0259905542 6712.8763 - 50 -263.2705088138 0.502E-03 0.8308092102 0.0259890254 6944.6654 - 52 -263.2704743669 0.483E-03 0.8304444135 0.0259878249 7036.3503 - 55 -263.2704200742 0.463E-03 0.8304869385 0.0259673548 7093.8545 - 56 -263.2703731917 0.457E-03 0.8302688013 0.0259563557 7194.9699 - 58 -263.2703263346 0.463E-03 0.8296683220 0.0259580171 7238.8996 - 61 -263.2705101472 0.461E-03 0.8308985447 0.0259871799 7308.9444 - 62 -263.2705332131 0.454E-03 0.8311666126 0.0259869157 7361.5994 - 63 -263.2705301712 0.447E-03 0.8311551312 0.0259852730 7490.1334 - 64 -263.2704380793 0.449E-03 0.8307079177 0.0259657833 7532.1385 - 65 -263.2703285789 0.456E-03 0.8300447562 0.0259471857 7535.8125 - 67 -263.2704000271 0.451E-03 0.8304091235 0.0259624053 7575.9094 - 68 -263.2703398511 0.448E-03 0.8302519067 0.0259462666 7598.6813 - 69 -263.2704463838 0.455E-03 0.8307114762 0.0259698981 7662.5202 - 70 -263.2703975034 0.437E-03 0.8304222775 0.0259626754 7681.6367 - 71 -263.2704072391 0.431E-03 0.8305661037 0.0259615820 7834.6740 - 73 -263.2703260848 0.423E-03 0.8298096566 0.0259566477 7842.6974 - 74 -263.2704165605 0.427E-03 0.8303436057 0.0259715250 7955.1414 - 75 -263.2704529358 0.423E-03 0.8306688226 0.0259748030 7965.7404 - 76 -263.2705339690 0.425E-03 0.8310057129 0.0259924547 8073.3874 - 77 -263.2704954338 0.416E-03 0.8307584674 0.0259862090 8142.8175 - 78 -263.2705842053 0.420E-03 0.8310842409 0.0260075484 8186.8631 - 80 -263.2706557163 0.419E-03 0.8316382912 0.0260148367 8290.4055 - 81 -263.2705961600 0.418E-03 0.8312650033 0.0260060613 8304.0917 - 82 -263.2705774474 0.414E-03 0.8312542720 0.0259999948 8356.0649 - 83 -263.2706064050 0.410E-03 0.8315460682 0.0260011210 8389.5929 - 84 -263.2706418102 0.406E-03 0.8317916721 0.0260058770 8461.8274 - 85 -263.2705701527 0.408E-03 0.8312016342 0.0259986585 8511.4652 - 86 -263.2705559493 0.399E-03 0.8310792520 0.0259971726 8611.2373 - 88 -263.2705390343 0.391E-03 0.8309501844 0.0259947106 8666.9128 - 91 -263.2704769124 0.381E-03 0.8305618698 0.0259843728 8806.3565 - 92 -263.2704291883 0.374E-03 0.8302980293 0.0259746431 8837.6194 - 93 -263.2703910076 0.372E-03 0.8301138696 0.0259671051 8844.8487 - 94 -263.2703243457 0.374E-03 0.8298313450 0.0259519621 8871.7609 - 95 -263.2703172518 0.370E-03 0.8296568667 0.0259540083 8970.4820 - 96 -263.2702958001 0.367E-03 0.8295574795 0.0259487651 9036.1254 - 97 -263.2702542292 0.365E-03 0.8292121806 0.0259442962 9038.2638 - 98 -263.2702199023 0.363E-03 0.8290962775 0.0259354149 9041.5091 - 100 -263.2701967673 0.361E-03 0.8289811447 0.0259310860 9098.2444 - 101 -263.2702113817 0.358E-03 0.8290487625 0.0259352557 9151.9974 - 103 -263.2702393873 0.354E-03 0.8290871751 0.0259435772 9258.4067 - 104 -263.2702076681 0.350E-03 0.8289021161 0.0259372568 9416.3224 - 107 -263.2702494407 0.342E-03 0.8289523769 0.0259515387 9452.4772 - 108 -263.2702599451 0.339E-03 0.8289671721 0.0259543375 9468.6359 - 110 -263.2702812764 0.334E-03 0.8291411712 0.0259570476 9559.8964 - 111 -263.2702662108 0.331E-03 0.8290721896 0.0259541620 9566.5144 - 112 -263.2702601164 0.328E-03 0.8291412150 0.0259503112 9633.8184 - 113 -263.2701962542 0.331E-03 0.8287411804 0.0259399178 9691.8514 - 114 -263.2702215108 0.325E-03 0.8287932994 0.0259474407 9737.2026 - 115 -263.2702226571 0.322E-03 0.8287031291 0.0259503892 9748.8320 - 117 -263.2701802295 0.318E-03 0.8284997013 0.0259437607 9763.3795 - 118 -263.2701996666 0.316E-03 0.8286183742 0.0259466719 9849.7534 - 120 -263.2701097261 0.318E-03 0.8280895450 0.0259308213 10017.5984 - 123 -263.2701135543 0.312E-03 0.8280202068 0.0259335144 10026.1401 - 124 -263.2700761448 0.312E-03 0.8278552212 0.0259255484 10184.9051 - 126 -263.2701341623 0.311E-03 0.8282342335 0.0259342768 10242.1474 - 127 -263.2701742813 0.308E-03 0.8285775019 0.0259374304 10256.7334 - 128 -263.2702115686 0.308E-03 0.8288309353 0.0259426816 10347.3225 - 129 -263.2702078388 0.306E-03 0.8288279263 0.0259420893 10354.6934 - 131 -263.2702266563 0.301E-03 0.8288866950 0.0259485217 10461.2147 - 136 -263.2702685163 0.294E-03 0.8290030558 0.0259589153 10519.3653 - 137 -263.2702749904 0.292E-03 0.8289495379 0.0259623648 10564.4790 - 138 -263.2703221223 0.294E-03 0.8292106583 0.0259711858 10645.5734 - 141 -263.2703893034 0.288E-03 0.8295995319 0.0259818613 10651.0558 - 142 -263.2703964751 0.286E-03 0.8296077305 0.0259842835 10738.0345 - 143 -263.2703606426 0.286E-03 0.8294492066 0.0259771721 10797.7933 - 144 -263.2703952242 0.287E-03 0.8296615236 0.0259825018 10814.6644 - 145 -263.2703753560 0.285E-03 0.8294907846 0.0259810193 10852.8544 - 147 -263.2704297113 0.291E-03 0.8298190960 0.0259896337 10894.2454 - 148 -263.2704625516 0.291E-03 0.8300320432 0.0259948804 10916.4395 - 149 -263.2705399077 0.292E-03 0.8305590278 0.0260057540 10983.0154 - 151 -263.2705080545 0.289E-03 0.8303714643 0.0260002486 11048.5655 - 152 -263.2705125593 0.287E-03 0.8304141228 0.0260006293 11072.6509 - 153 -263.2705120434 0.285E-03 0.8304880434 0.0259986007 11212.0014 - 154 -263.2705135668 0.283E-03 0.8305108922 0.0259985257 11243.7270 - 156 -263.2705267034 0.280E-03 0.8306745663 0.0259986088 11268.5187 - 157 -263.2704935782 0.280E-03 0.8304832662 0.0259924062 11273.3066 - 158 -263.2704290843 0.273E-03 0.8300545611 0.0259828594 11315.8468 - 159 -263.2704335953 0.271E-03 0.8301030990 0.0259831236 11323.9343 + 3 -263.5728137808 0.187E-02 0.8025741927 0.0238819236 1307.5119 + 4 -263.5731444297 0.165E-02 0.8018567164 0.0240022633 1569.1597 + 5 -263.5735571114 0.137E-02 0.8042951760 0.0240765724 1825.1944 + 6 -263.5738113875 0.113E-02 0.8044369159 0.0241540929 2192.7229 + 7 -263.5740650581 0.986E-03 0.8043875826 0.0242394059 2292.5735 + 8 -263.5730664160 0.142E-02 0.7986677285 0.0240652626 2542.3548 + 9 -263.5734856168 0.125E-02 0.7999279921 0.0241751232 2765.1564 + 10 -263.5734648774 0.111E-02 0.8000004545 0.0241690856 2921.0871 + 11 -263.5732086957 0.104E-02 0.7992876459 0.0240941289 2969.5434 + 12 -263.5734700388 0.949E-03 0.8000629268 0.0241653935 3123.3613 + 13 -263.5737437539 0.915E-03 0.8028238608 0.0241864634 3258.3491 + 14 -263.5738399476 0.852E-03 0.8037721636 0.0241959895 3478.9452 + 15 -263.5738546094 0.792E-03 0.8030151597 0.0242209908 3638.2406 + 17 -263.5737000203 0.716E-03 0.8019508823 0.0241905177 3677.2983 + 18 -263.5736483661 0.677E-03 0.8009271119 0.0242004439 3816.6670 + 19 -263.5736429978 0.640E-03 0.8014421827 0.0241819018 4047.5415 + 20 -263.5733289752 0.674E-03 0.7993235291 0.0241378370 4312.7492 + 21 -263.5733696727 0.642E-03 0.7990181462 0.0241573984 4393.6470 + 22 -263.5730983509 0.671E-03 0.7972356792 0.0241159874 4414.5463 + 23 -263.5729890124 0.661E-03 0.7967715029 0.0240946823 4528.4710 + 24 -263.5730890659 0.641E-03 0.7977320126 0.0241064303 4559.2878 + 25 -263.5732475409 0.635E-03 0.7982872307 0.0241444929 4589.6620 + 26 -263.5731102644 0.625E-03 0.7974175853 0.0241219399 4606.8312 + 27 -263.5733504367 0.648E-03 0.7983450082 0.0241799949 4858.4012 + 28 -263.5732398410 0.635E-03 0.7975353452 0.0241627851 5140.2856 + 29 -263.5732539543 0.622E-03 0.7974413774 0.0241729395 5256.5285 + 30 -263.5732367604 0.601E-03 0.7976158121 0.0241621517 5423.8270 + 31 -263.5731788724 0.584E-03 0.7974586078 0.0241464892 5480.1363 + 32 -263.5732993666 0.578E-03 0.7983656290 0.0241618439 5594.8739 + 33 -263.5731621076 0.556E-03 0.7976034126 0.0241353472 5711.9063 + 34 -263.5730222109 0.558E-03 0.7968879100 0.0241059023 5921.1990 + 37 -263.5733769001 0.570E-03 0.7991982078 0.0241589288 6050.1659 + 39 -263.5735993139 0.567E-03 0.8005180213 0.0241999073 6175.1663 + 40 -263.5736257458 0.553E-03 0.8003533134 0.0242135156 6279.2940 + 41 -263.5737861853 0.567E-03 0.8015906291 0.0242346374 6414.7541 + 42 -263.5736707540 0.565E-03 0.8008327270 0.0242156805 6514.1801 + 43 -263.5736715756 0.552E-03 0.8008676552 0.0242149469 6689.5650 + 45 -263.5736562345 0.536E-03 0.8008683384 0.0242101988 6764.0890 + 46 -263.5737524847 0.533E-03 0.8016289716 0.0242223971 6848.0921 + 47 -263.5737697546 0.531E-03 0.8018490574 0.0242239911 6966.9802 + 48 -263.5736947264 0.526E-03 0.8012904293 0.0242128441 7060.6605 + 49 -263.5737137295 0.515E-03 0.8015238571 0.0242128628 7072.5011 + 50 -263.5736851959 0.514E-03 0.8014947719 0.0242025588 7167.9475 + 51 -263.5736029944 0.510E-03 0.8010277982 0.0241864597 7258.9561 + 52 -263.5736206702 0.501E-03 0.8011395381 0.0241902599 7306.8606 + 53 -263.5737375508 0.505E-03 0.8021301577 0.0242015138 7380.3770 + 55 -263.5737855431 0.487E-03 0.8025082019 0.0242061648 7450.7810 + 56 -263.5737109750 0.484E-03 0.8023060783 0.0241861612 7478.9431 + 58 -263.5737993473 0.472E-03 0.8029205816 0.0241986790 7621.9033 + 60 -263.5739506013 0.468E-03 0.8036295834 0.0242308267 7701.9540 + 61 -263.5739557138 0.451E-03 0.8037689255 0.0242269452 7762.4233 + 63 -263.5738873777 0.457E-03 0.8035417236 0.0242097179 7850.2790 + 65 -263.5738186639 0.456E-03 0.8030293191 0.0242011553 7905.3280 + 67 -263.5737805508 0.445E-03 0.8026221687 0.0241994265 7924.0521 + 68 -263.5737200972 0.437E-03 0.8021521571 0.0241913128 7966.3480 + 69 -263.5736970833 0.431E-03 0.8020282357 0.0241868553 8026.2928 + 71 -263.5737715551 0.422E-03 0.8024540923 0.0241998508 8206.6709 + 73 -263.5737559654 0.411E-03 0.8023351567 0.0241971743 8216.5970 + 74 -263.5737360510 0.406E-03 0.8022946052 0.0241921840 8349.0879 + 77 -263.5738756871 0.405E-03 0.8029707703 0.0242213620 8459.6874 + 78 -263.5738411252 0.402E-03 0.8026496188 0.0242185139 8517.1040 + 80 -263.5737943753 0.393E-03 0.8023388823 0.0242108215 8624.4306 + 82 -263.5736573751 0.396E-03 0.8016322631 0.0241840231 8657.6457 + 84 -263.5736771078 0.387E-03 0.8015819098 0.0241916224 8689.6661 + 85 -263.5736810136 0.383E-03 0.8016451150 0.0241907057 8773.4320 + 86 -263.5736718137 0.378E-03 0.8015774753 0.0241897567 8777.5850 + 87 -263.5736506317 0.375E-03 0.8013837727 0.0241879639 8972.1034 + 91 -263.5735066051 0.363E-03 0.8006142899 0.0241603534 9008.4080 + 92 -263.5734742405 0.360E-03 0.8004712004 0.0241536250 9069.2082 + 93 -263.5734805767 0.356E-03 0.8003697970 0.0241578596 9125.5851 + 94 -263.5734860731 0.352E-03 0.8002900273 0.0241613092 9135.8728 + 95 -263.5735005928 0.349E-03 0.8004615712 0.0241612294 9193.3379 + 96 -263.5734980819 0.345E-03 0.8005252658 0.0241581013 9242.8716 + 97 -263.5734600969 0.344E-03 0.8003437414 0.0241502926 9285.3900 + 100 -263.5735729084 0.339E-03 0.8010420916 0.0241696770 9300.6191 + 101 -263.5735665809 0.336E-03 0.8010606614 0.0241665396 9356.2221 + 103 -263.5735800251 0.334E-03 0.8011533600 0.0241689162 9411.0950 + 104 -263.5736226669 0.333E-03 0.8014513297 0.0241751627 9490.6344 + 105 -263.5736514564 0.331E-03 0.8015763542 0.0241806865 9542.5871 + 107 -263.5736685449 0.328E-03 0.8017703289 0.0241810990 9587.9920 + 109 -263.5736661528 0.326E-03 0.8017391957 0.0241816464 9660.3310 + 110 -263.5736775644 0.328E-03 0.8017781735 0.0241846440 9695.3301 + 111 -263.5736919172 0.326E-03 0.8019233260 0.0241853524 9802.4770 + 113 -263.5737301769 0.321E-03 0.8021062231 0.0241932861 9836.7940 + 114 -263.5737617416 0.320E-03 0.8022317929 0.0241998901 9878.5004 + 117 -263.5737653934 0.312E-03 0.8023013946 0.0241989526 9901.3800 + 118 -263.5737428523 0.311E-03 0.8022540713 0.0241927371 9907.5614 + 120 -263.5737322269 0.306E-03 0.8023299631 0.0241878005 10030.5853 + 122 -263.5737248258 0.303E-03 0.8022915305 0.0241868360 10144.9846 + 124 -263.5737683897 0.300E-03 0.8025355085 0.0241950722 10221.9922 + 125 -263.5737373986 0.300E-03 0.8023254637 0.0241901501 10225.3814 + 126 -263.5737307054 0.297E-03 0.8022757749 0.0241889751 10279.9156 + 128 -263.5737385567 0.297E-03 0.8022954104 0.0241909566 10385.3845 + 129 -263.5737662026 0.296E-03 0.8024169116 0.0241967423 10388.8923 + 131 -263.5737373541 0.293E-03 0.8022151771 0.0241927682 10493.4781 + 132 -263.5737391419 0.290E-03 0.8022592448 0.0241921250 10500.5240 + 136 -263.5737347071 0.286E-03 0.8022739872 0.0241913022 10508.5931 + 137 -263.5737221699 0.284E-03 0.8021966213 0.0241889606 10545.7592 + 138 -263.5737156607 0.282E-03 0.8021772443 0.0241875757 10585.7729 + 139 -263.5737396907 0.281E-03 0.8023525421 0.0241905662 10611.6937 + 141 -263.5737609726 0.278E-03 0.8023415995 0.0241978558 10615.0162 + 142 -263.5737567671 0.276E-03 0.8023614899 0.0241961622 10695.3988 + 143 -263.5737731236 0.274E-03 0.8024864062 0.0241983860 10707.2860 + 144 -263.5737927468 0.273E-03 0.8025830760 0.0242022902 10744.9056 + 145 -263.5737636767 0.273E-03 0.8024265304 0.0241970260 10796.6038 + 147 -263.5737168800 0.271E-03 0.8021327776 0.0241891021 10825.4100 + 148 -263.5737200446 0.270E-03 0.8020929054 0.0241908500 10858.5140 + 149 -263.5737245284 0.268E-03 0.8021530166 0.0241908006 10889.0813 + 150 -263.5737224546 0.264E-03 0.8022314638 0.0241881526 10898.0680 + 151 -263.5737095649 0.263E-03 0.8020912422 0.0241873562 10906.5916 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 12.373081 GB ] [ VIRT MEM : 17.592709 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 30949.947235 s ] [ CPU TIME: 2175969.855821 s ] <<<<< .. +.. >>>>> [ RES MEM : 13.103195 GB ] [ VIRT MEM : 17.695694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29833.512574 s ] [ CPU TIME: 2089889.505202 s ] <<<<< .. -* Number of generators 10477220 +* Number of generators 10478336 -.. >>>>> [ RES MEM : 12.373081 GB ] [ VIRT MEM : 17.592709 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 30949.971452 s ] [ CPU TIME: 2175969.879152 s ] <<<<< .. +.. >>>>> [ RES MEM : 13.103195 GB ] [ VIRT MEM : 17.695694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29833.534999 s ] [ CPU TIME: 2089889.527152 s ] <<<<< .. -* Number of selectors 10477220 +* Number of selectors 10478336 * Number of comb teeth 100 * pt2_n_tasks_max 870 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.8578477898720611 +* Correlation ratio 0.8470810282143642 Summary at N_det = 10485760 ----------------------------------- @@ -4212,26 +4157,26 @@ Summary at N_det = 10485760 # ============ ============================= State 1 # ============ ============================= -# E -263.12788851 -# PT2 -0.14254509 0.00027098 -# rPT2 -0.13893512 0.00026411 +# E -263.43784529 +# PT2 -0.13586427 0.00026293 +# rPT2 -0.13265568 0.00025672 # -# E+PT2 -263.27043360 0.00027098 -# E+rPT2 -263.26682363 0.00026411 +# E+PT2 -263.57370956 0.00026293 +# E+rPT2 -263.57050097 0.00025672 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 - < S^2 > = 8.312144917980019E-003 - E = -263.127888509153 - Variance = 0.830103098968457 - PT norm = 0.161192814974500 - PT2 = -0.142545086114115 - rPT2 = -0.138935117776628 - E+PT2 = -263.270433595267 +/- 2.709772024092870E-004 - E+rPT2 = -263.266823626930 +/- 2.641146780842084E-004 + < S^2 > = 7.158081487419317E-003 + E = -263.437845291312 + Variance = 0.802091242187470 + PT norm = 0.155522847785470 + PT2 = -0.135864273637905 + rPT2 = -0.132655683374390 + E+PT2 = -263.573709564950 +/- 2.629267620631126E-004 + E+rPT2 = -263.570500974686 +/- 2.567174457639522E-004 ----- Energy components @@ -4241,10 +4186,10 @@ Summary at N_det = 10485760 --------- Vnn = 209.082044377177 - Ven = -1031.97408185651 - Vee = 296.616465022274 + Ven = -1032.16276741456 + Vee = 296.505581974486 Vecp = 0.000000000000000E+000 - T = 263.147683947905 + T = 263.137295771585 @@ -4257,20 +4202,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.1399 -263.32343384 - -0.1410 -263.30895515 - -0.1421 -263.31640942 - -0.1442 -263.33126236 - -0.1501 -263.32482262 - -0.1665 -263.31096101 - -0.1965 -263.30732870 + -0.1335 -263.70454866 + -0.1348 -263.63010111 + -0.1364 -263.60112127 + -0.1384 -263.60882190 + -0.1426 -263.61448907 + -0.1519 -263.61427931 + -0.1705 -263.61078347 =========== =================== -* Number of unique beta determinants 2302414 -* Number of unique alpha determinants 2364950 +* Number of unique beta determinants 2079562 +* Number of unique alpha determinants 2133364 -.. >>>>> [ RES MEM : 14.443184 GB ] [ VIRT MEM : 24.124699 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 32971.338227 s ] [ CPU TIME: 2315305.339366 s ] <<<<< .. +.. >>>>> [ RES MEM : 14.503323 GB ] [ VIRT MEM : 22.928635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32191.001601 s ] [ CPU TIME: 2251721.345376 s ] <<<<< .. Davidson Diagonalization @@ -4278,255 +4223,249 @@ Davidson Diagonalization * Number of states 1 * Number of states in diagonalization 4 -* Number of determinants 20971204 +* Number of determinants 20971520 * Number of threads for diagonalization 72 -* Memory(Gb) 34.79863485321403 +* Memory(Gb) 34.11491294577718 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -263.1278885063 0.008312 0.392E-03 - 2 -263.1297737902 0.009034 0.132E-04 - 3 -263.1298093929 0.009082 0.287E-05 - 4 -263.1298130550 0.009116 0.221E-06 - 5 -263.1298135665 0.009129 0.127E-06 - 6 -263.1298137351 0.009140 0.287E-07 - 7 -263.1298138351 0.009156 0.982E-08 - 8 -263.1298138687 0.009163 0.229E-08 - 9 -263.1298138745 0.009166 0.421E-09 - 10 -263.1298138755 0.009167 0.856E-10 + 1 -263.4378452914 0.007158 0.480E-03 + 2 -263.4402266240 0.008024 0.204E-04 + 3 -263.4402709379 0.008073 0.516E-05 + 4 -263.4402768474 0.008103 0.172E-06 + 5 -263.4402774177 0.008107 0.350E-07 + 6 -263.4402774905 0.008107 0.757E-08 + 7 -263.4402775117 0.008108 0.157E-08 + 8 -263.4402775170 0.008108 0.309E-09 + 9 -263.4402775179 0.008108 0.693E-10 ====== ================ =========== =========== -.. >>>>> [ RES MEM : 34.738914 GB ] [ VIRT MEM : 48.163441 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 52786.963228 s ] [ CPU TIME: 3682456.837247 s ] <<<<< .. +.. >>>>> [ RES MEM : 33.878304 GB ] [ VIRT MEM : 46.993103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53113.890973 s ] [ CPU TIME: 3688272.316502 s ] <<<<< .. -.. >>>>> [ RES MEM : 14.270718 GB ] [ VIRT MEM : 23.944672 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 52788.958392 s ] [ CPU TIME: 3682463.938932 s ] <<<<< .. +.. >>>>> [ RES MEM : 14.347252 GB ] [ VIRT MEM : 22.771893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53115.748580 s ] [ CPU TIME: 3688279.469933 s ] <<<<< .. -* Energy of state 1 -263.1298138755487 -* S^2 of state 1 0.9167076744309265E-02 -* Saved determinants 20971204 +* Energy of state 1 -263.4402775179455 +* S^2 of state 1 0.8108168880207650E-02 +* Saved determinants 20971520 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 13.770748 GB ] [ VIRT MEM : 18.941067 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 53051.559828 s ] [ CPU TIME: 3685498.748147 s ] <<<<< .. +.. >>>>> [ RES MEM : 13.687809 GB ] [ VIRT MEM : 18.292339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53392.784767 s ] [ CPU TIME: 3691710.228380 s ] <<<<< .. -* Number of generators 20946908 +* Number of generators 20953386 -.. >>>>> [ RES MEM : 13.770748 GB ] [ VIRT MEM : 18.941067 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 53051.607108 s ] [ CPU TIME: 3685502.144285 s ] <<<<< .. +.. >>>>> [ RES MEM : 13.687809 GB ] [ VIRT MEM : 18.292339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53392.832185 s ] [ CPU TIME: 3691713.634592 s ] <<<<< .. -* Number of selectors 20946908 +* Number of selectors 20953386 * Number of comb teeth 100 * pt2_n_tasks_max 870 -* PT2 Energy denominator -263.1298138755487 +* PT2 Energy denominator -263.4402775179455 -.. >>>>> [ RES MEM : 17.440250 GB ] [ VIRT MEM : 22.611984 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 53068.047129 s ] [ CPU TIME: 3686203.150735 s ] <<<<< .. +.. >>>>> [ RES MEM : 17.279819 GB ] [ VIRT MEM : 21.885616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53411.674711 s ] [ CPU TIME: 3692590.220706 s ] <<<<< .. -* Number of generators 20946908 +* Number of generators 20953386 -.. >>>>> [ RES MEM : 17.440250 GB ] [ VIRT MEM : 22.611984 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 53068.092892 s ] [ CPU TIME: 3686203.196328 s ] <<<<< .. +.. >>>>> [ RES MEM : 17.279819 GB ] [ VIRT MEM : 21.885616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53411.720738 s ] [ CPU TIME: 3692590.266562 s ] <<<<< .. -* Number of selectors 20946908 +* Number of selectors 20953386 * Number of comb teeth 100 * pt2_n_tasks_max 870 -* Number of tasks 22413693 -* Number of fragmented tasks 25323 +* Number of tasks 22023128 +* Number of fragmented tasks 17120 * Number of threads for PT2 72 -* Memory (Gb) 34.76230864658952 +* Memory (Gb) 34.76250763319432 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= - 3 -263.2679429830 0.188E-02 0.8059231156 0.0250814313 1682.1568 - 4 -263.2681651025 0.129E-02 0.8049115732 0.0252097858 2120.3737 - 5 -263.2706650390 0.281E-02 0.8204155488 0.0256501491 2439.7779 - 6 -263.2704255709 0.228E-02 0.8186795026 0.0256267692 2860.0632 - 7 -263.2703816606 0.191E-02 0.8189704240 0.0256226551 3158.9129 - 8 -263.2702957502 0.169E-02 0.8212201377 0.0255031227 3495.6141 - 9 -263.2701302124 0.148E-02 0.8204567683 0.0254723737 3800.4322 - 10 -263.2703466603 0.134E-02 0.8217539314 0.0255089238 3974.6830 - 11 -263.2697616417 0.135E-02 0.8164749790 0.0254701487 4092.0020 - 12 -263.2701463183 0.129E-02 0.8181790915 0.0255580093 4411.7248 - 13 -263.2703127172 0.122E-02 0.8196825954 0.0255645287 4549.2260 - 14 -263.2704317010 0.113E-02 0.8195478379 0.0256034604 4933.6960 - 15 -263.2703475348 0.108E-02 0.8190004363 0.0255921704 5172.3690 - 17 -263.2702454205 0.948E-03 0.8180245962 0.0255782195 5332.9165 - 18 -263.2703773201 0.903E-03 0.8184765381 0.0256079322 5669.1808 - 19 -263.2703776780 0.878E-03 0.8183192705 0.0256144048 5836.9788 - 20 -263.2704116120 0.833E-03 0.8186191245 0.0256190214 6235.7350 - 21 -263.2704282910 0.792E-03 0.8187178061 0.0256215026 6250.6193 - 22 -263.2705875322 0.772E-03 0.8194100189 0.0256552295 6411.4062 - 23 -263.2706470151 0.740E-03 0.8195963180 0.0256729094 6481.9946 - 24 -263.2704317403 0.741E-03 0.8182073494 0.0256380884 6717.8164 - 25 -263.2702798040 0.729E-03 0.8169500567 0.0256264346 6832.3693 - 26 -263.2700858436 0.727E-03 0.8162297004 0.0255810664 6844.9254 - 27 -263.2699155329 0.720E-03 0.8152948252 0.0255460091 7255.2012 - 28 -263.2698839937 0.695E-03 0.8151811534 0.0255429550 7503.3223 - 29 -263.2699602147 0.674E-03 0.8154651523 0.0255634715 7789.1601 - 30 -263.2700837141 0.663E-03 0.8159559251 0.0255901211 7924.5964 - 31 -263.2702644704 0.667E-03 0.8171764575 0.0256186131 8044.1320 - 32 -263.2700377215 0.673E-03 0.8155711836 0.0255814214 8357.8930 - 33 -263.2702510486 0.687E-03 0.8169086008 0.0256145256 8428.8299 - 34 -263.2702116168 0.668E-03 0.8169240558 0.0256002402 8789.5304 - 35 -263.2702544818 0.649E-03 0.8169384714 0.0256141175 8813.0260 - 36 -263.2702716694 0.631E-03 0.8172296818 0.0256144849 8892.4878 - 37 -263.2703725862 0.649E-03 0.8177071483 0.0256323183 9026.3405 - 38 -263.2703662223 0.632E-03 0.8178248867 0.0256256916 9064.9340 - 39 -263.2703369470 0.616E-03 0.8173694612 0.0256283531 9219.7690 - 41 -263.2704148863 0.588E-03 0.8175530643 0.0256500291 9517.4081 - 42 -263.2703884503 0.569E-03 0.8173258280 0.0256465839 9749.4568 - 43 -263.2705305392 0.574E-03 0.8182440366 0.0256706290 10069.1979 - 45 -263.2705899827 0.559E-03 0.8183545842 0.0256860229 10270.3113 - 46 -263.2707221199 0.553E-03 0.8189652904 0.0257163614 10301.7593 - 47 -263.2708225227 0.550E-03 0.8196118485 0.0257321524 10410.9456 - 48 -263.2707955321 0.539E-03 0.8192932751 0.0257326308 10646.4858 - 49 -263.2709222865 0.532E-03 0.8203149714 0.0257457209 10691.2353 - 50 -263.2710607616 0.539E-03 0.8211513527 0.0257681235 10850.4229 - 51 -263.2710863889 0.529E-03 0.8212164471 0.0257734901 10924.2910 - 52 -263.2710474101 0.520E-03 0.8212798768 0.0257576483 11034.5842 - 53 -263.2709008030 0.512E-03 0.8207007109 0.0257214269 11055.8041 - 54 -263.2708333817 0.507E-03 0.8201773544 0.0257133976 11179.4910 - 55 -263.2708513918 0.498E-03 0.8204963529 0.0257103883 11344.6839 - 56 -263.2708432189 0.489E-03 0.8205234421 0.0257062088 11406.5659 - 58 -263.2707045110 0.486E-03 0.8197572109 0.0256818908 11654.8299 - 61 -263.2707935556 0.474E-03 0.8199530535 0.0257083778 11665.7109 - 62 -263.2708334990 0.468E-03 0.8201579414 0.0257149029 11735.6023 - 63 -263.2708534266 0.461E-03 0.8204884639 0.0257114343 11964.8916 - 67 -263.2708013308 0.437E-03 0.8199452765 0.0257100566 12038.3365 - 68 -263.2708808650 0.438E-03 0.8205610623 0.0257196598 12212.4861 - 69 -263.2709519086 0.438E-03 0.8210088149 0.0257314861 12289.7379 - 71 -263.2708242026 0.426E-03 0.8203312039 0.0257083060 12432.0470 - 72 -263.2708393638 0.420E-03 0.8204541465 0.0257097162 12434.0749 - 73 -263.2708129834 0.415E-03 0.8203248309 0.0257046962 12625.9641 - 74 -263.2708090497 0.409E-03 0.8201702101 0.0257076666 12701.0913 - 75 -263.2709435255 0.426E-03 0.8210282262 0.0257297858 12808.5650 - 76 -263.2709571435 0.420E-03 0.8212339204 0.0257294221 12927.4422 - 77 -263.2710024295 0.412E-03 0.8217313435 0.0257315291 13081.6970 - 79 -263.2709251698 0.409E-03 0.8211157317 0.0257230120 13114.5740 - 80 -263.2708530102 0.410E-03 0.8206408432 0.0257112621 13256.8317 - 81 -263.2709411912 0.415E-03 0.8211299708 0.0257270476 13406.3555 - 84 -263.2709276485 0.402E-03 0.8211534810 0.0257205759 13504.5069 - 85 -263.2708522433 0.404E-03 0.8206624174 0.0257086574 13561.0955 - 86 -263.2708013597 0.395E-03 0.8205469646 0.0256939988 13755.8909 - 87 -263.2707546693 0.394E-03 0.8203389294 0.0256843041 13779.5780 - 89 -263.2708599130 0.392E-03 0.8210305872 0.0257010585 13927.2843 - 91 -263.2709250114 0.391E-03 0.8215471715 0.0257092084 14046.3311 - 92 -263.2708435769 0.390E-03 0.8213020752 0.0256873003 14173.2229 - 93 -263.2708821886 0.388E-03 0.8216611589 0.0256899922 14220.9594 - 94 -263.2709260755 0.386E-03 0.8218997030 0.0256972395 14297.1479 - 95 -263.2708949989 0.383E-03 0.8216715433 0.0256930030 14317.8560 - 96 -263.2709752382 0.388E-03 0.8222241487 0.0257053015 14410.3219 - 97 -263.2709620613 0.384E-03 0.8221881670 0.0257026087 14478.6632 - 100 -263.2709998353 0.383E-03 0.8224830070 0.0257074882 14617.0302 - 101 -263.2710621795 0.384E-03 0.8228619262 0.0257184327 14706.5562 - 103 -263.2710967736 0.379E-03 0.8232188131 0.0257213565 14759.1884 - 104 -263.2711036519 0.368E-03 0.8233226984 0.0257194948 14867.6276 - 105 -263.2710691088 0.366E-03 0.8231432924 0.0257139461 14985.7959 - 106 -263.2710524422 0.363E-03 0.8229275418 0.0257140197 14988.3901 - 107 -263.2710652804 0.359E-03 0.8229335907 0.0257182615 15123.3695 - 110 -263.2710430482 0.355E-03 0.8227429827 0.0257145931 15190.5316 - 111 -263.2710450764 0.351E-03 0.8226922325 0.0257167485 15227.2759 - 112 -263.2710212910 0.349E-03 0.8226937315 0.0257085860 15294.9296 - 113 -263.2710374333 0.346E-03 0.8227992847 0.0257112183 15408.0236 - 115 -263.2710474668 0.342E-03 0.8229956929 0.0257089013 15567.4936 - 117 -263.2710755385 0.336E-03 0.8233261369 0.0257087815 15584.7631 - 118 -263.2710622689 0.334E-03 0.8232029727 0.0257075868 15589.9439 - 119 -263.2710346507 0.332E-03 0.8230107414 0.0257041086 15656.6079 - 120 -263.2710145198 0.330E-03 0.8230506434 0.0256965993 15779.8140 - 121 -263.2710357118 0.328E-03 0.8231585996 0.0256999107 15806.0216 - 122 -263.2710334846 0.325E-03 0.8230646586 0.0257023923 15931.3810 - 123 -263.2710250709 0.323E-03 0.8229690460 0.0257017763 15964.9204 - 124 -263.2710517036 0.321E-03 0.8231474555 0.0257058575 16139.7240 - 125 -263.2710371074 0.319E-03 0.8230566742 0.0257027602 16144.2007 - 126 -263.2710370593 0.316E-03 0.8231122293 0.0257017889 16328.3982 - 127 -263.2710154516 0.314E-03 0.8229917741 0.0256977588 16377.3445 - 128 -263.2710315695 0.312E-03 0.8231559265 0.0256989603 16436.2781 - 131 -263.2711064439 0.319E-03 0.8235420193 0.0257140832 16627.3433 - 133 -263.2711458236 0.319E-03 0.8236315666 0.0257243079 16667.3232 - 134 -263.2711454060 0.317E-03 0.8237248742 0.0257217787 16689.7290 - 135 -263.2711807813 0.316E-03 0.8239155477 0.0257282312 16731.5051 - 136 -263.2711867172 0.314E-03 0.8239975642 0.0257278529 16764.8805 - 137 -263.2711717324 0.312E-03 0.8239053500 0.0257248286 16886.8350 - 138 -263.2711593547 0.311E-03 0.8236975940 0.0257273678 16985.8193 - 140 -263.2711722045 0.306E-03 0.8236257405 0.0257333400 17013.0443 - 141 -263.2711497596 0.305E-03 0.8234516093 0.0257303441 17088.7781 - 142 -263.2712182404 0.311E-03 0.8238640920 0.0257427584 17110.5689 - 143 -263.2711879120 0.310E-03 0.8237100072 0.0257373784 17226.0695 - 144 -263.2711514279 0.310E-03 0.8235322063 0.0257296204 17300.6053 - 145 -263.2711189342 0.309E-03 0.8233085728 0.0257247104 17320.6458 - 146 -263.2711343277 0.308E-03 0.8234630538 0.0257257524 17408.5062 - 148 -263.2710728743 0.303E-03 0.8232701019 0.0257112722 17460.3039 - 150 -263.2710960451 0.300E-03 0.8234530627 0.0257146402 17537.1115 - 151 -263.2711387223 0.301E-03 0.8237242282 0.0257212956 17641.9797 - 152 -263.2711515996 0.299E-03 0.8238212424 0.0257233628 17645.5831 - 153 -263.2711821869 0.299E-03 0.8240002428 0.0257283347 17813.0818 - 154 -263.2711541368 0.298E-03 0.8238947136 0.0257223131 17848.1572 - 155 -263.2711479949 0.297E-03 0.8238840483 0.0257204945 17940.9163 - 156 -263.2711388727 0.295E-03 0.8238991924 0.0257172884 18024.3283 - 158 -263.2711645338 0.292E-03 0.8239389693 0.0257252030 18103.0946 - 159 -263.2711370232 0.290E-03 0.8237226543 0.0257219977 18169.0104 - 160 -263.2711314236 0.289E-03 0.8237034909 0.0257204419 18231.8647 - 162 -263.2710778654 0.288E-03 0.8233383025 0.0257124262 18253.3009 - 163 -263.2710899431 0.286E-03 0.8234102980 0.0257144859 18309.3340 - 165 -263.2710873441 0.283E-03 0.8234300425 0.0257134447 18454.8819 - 167 -263.2711159951 0.280E-03 0.8236679064 0.0257165049 18553.8717 - 168 -263.2710946448 0.280E-03 0.8235888643 0.0257118477 18625.1949 - 170 -263.2710581735 0.277E-03 0.8234100400 0.0257042713 18626.2396 - 171 -263.2710394329 0.276E-03 0.8232855646 0.0257012476 18653.2612 + 3 -263.5767332287 0.276E-02 0.8054416492 0.0242470533 2147.4535 + 4 -263.5752552819 0.216E-02 0.7987439947 0.0239643014 2627.7670 + 5 -263.5754716234 0.166E-02 0.8024231564 0.0239562108 3111.2637 + 6 -263.5752229819 0.136E-02 0.8007464726 0.0239175645 3502.9087 + 7 -263.5758757955 0.133E-02 0.8028323624 0.0240777614 3929.2914 + 8 -263.5758763274 0.112E-02 0.8027808721 0.0240718786 4383.6160 + 9 -263.5764611883 0.112E-02 0.8049713585 0.0242062080 4669.9696 + 10 -263.5764244812 0.996E-03 0.8047301699 0.0242006910 4854.3827 + 11 -263.5766316480 0.923E-03 0.8079713323 0.0241895035 5096.1625 + 12 -263.5766290011 0.853E-03 0.8080752312 0.0241845423 5421.8795 + 13 -263.5765552541 0.787E-03 0.8083110828 0.0241656371 5442.7736 + 14 -263.5764668195 0.733E-03 0.8078922769 0.0241487906 5864.4849 + 15 -263.5761831723 0.740E-03 0.8053998958 0.0241194781 6114.5806 + 16 -263.5763735290 0.718E-03 0.8058413797 0.0241687321 6144.7106 + 17 -263.5764779660 0.692E-03 0.8067595480 0.0241783275 6271.2345 + 18 -263.5765168572 0.653E-03 0.8067472184 0.0241900736 6582.0837 + 19 -263.5762484881 0.674E-03 0.8053599222 0.0241389874 7008.6786 + 20 -263.5761304821 0.670E-03 0.8049778025 0.0241036363 7339.4516 + 21 -263.5761185800 0.637E-03 0.8051732904 0.0240936966 7437.4959 + 22 -263.5759298292 0.636E-03 0.8037418231 0.0240714552 7531.3527 + 23 -263.5757077254 0.636E-03 0.8021037331 0.0240422484 7628.2748 + 24 -263.5756514267 0.612E-03 0.8013307954 0.0240427808 7768.3886 + 25 -263.5756737431 0.587E-03 0.8012326996 0.0240537636 7827.9473 + 26 -263.5755231974 0.584E-03 0.8000477699 0.0240343397 8106.5390 + 27 -263.5755816872 0.565E-03 0.8002398872 0.0240479301 8256.2225 + 28 -263.5754972461 0.550E-03 0.7994047247 0.0240432946 8665.5603 + 29 -263.5755542949 0.558E-03 0.7995303393 0.0240602545 9004.6703 + 30 -263.5754258068 0.554E-03 0.7986264322 0.0240405347 9238.8642 + 31 -263.5751487498 0.605E-03 0.7968601383 0.0239968385 9272.2687 + 32 -263.5750596617 0.592E-03 0.7963299872 0.0239788920 9613.7056 + 33 -263.5749883066 0.575E-03 0.7959532525 0.0239654940 9828.3615 + 34 -263.5750063255 0.558E-03 0.7966907380 0.0239513731 10044.2826 + 35 -263.5750893327 0.549E-03 0.7967434941 0.0239789106 10281.1030 + 37 -263.5747898249 0.600E-03 0.7944665042 0.0239378236 10359.5416 + 38 -263.5748925529 0.593E-03 0.7948862001 0.0239609072 10537.2275 + 39 -263.5747022731 0.609E-03 0.7935756008 0.0239325045 10626.3127 + 40 -263.5748574560 0.613E-03 0.7949731958 0.0239500068 10806.8600 + 41 -263.5747386657 0.610E-03 0.7942490876 0.0239294950 11110.8197 + 42 -263.5745394644 0.628E-03 0.7931287006 0.0238915632 11226.2775 + 43 -263.5745197723 0.613E-03 0.7927915696 0.0238927867 11605.4166 + 45 -263.5744102042 0.585E-03 0.7921257348 0.0238728945 11778.8607 + 47 -263.5742068632 0.579E-03 0.7912442545 0.0238278348 12085.0185 + 48 -263.5741965276 0.566E-03 0.7912183910 0.0238270193 12286.1061 + 49 -263.5741869982 0.555E-03 0.7912421360 0.0238231972 12354.8925 + 50 -263.5742090396 0.560E-03 0.7916814528 0.0238171933 12470.5059 + 52 -263.5740950394 0.545E-03 0.7908006641 0.0238020998 12664.6546 + 53 -263.5741036517 0.534E-03 0.7908046083 0.0238050492 12667.9747 + 54 -263.5741900579 0.532E-03 0.7912419473 0.0238217435 12707.1726 + 55 -263.5742050400 0.520E-03 0.7916535825 0.0238152556 12941.6676 + 56 -263.5741495378 0.513E-03 0.7914242178 0.0238029035 13015.0987 + 57 -263.5741708609 0.505E-03 0.7914450373 0.0238087246 13026.5506 + 58 -263.5740911624 0.502E-03 0.7909354146 0.0237958126 13197.9266 + 60 -263.5740484466 0.490E-03 0.7905004486 0.0237924112 13213.3905 + 61 -263.5739809321 0.486E-03 0.7901401232 0.0237801518 13387.2329 + 63 -263.5739241789 0.481E-03 0.7897180093 0.0237721902 13601.6835 + 64 -263.5739437313 0.474E-03 0.7897266614 0.0237784256 13633.0456 + 65 -263.5738717141 0.472E-03 0.7894089998 0.0237646726 13688.9696 + 67 -263.5739210741 0.464E-03 0.7900974871 0.0237647460 13786.2826 + 68 -263.5738650680 0.460E-03 0.7897343381 0.0237567463 13863.3148 + 69 -263.5738222978 0.456E-03 0.7894655987 0.0237493529 14019.5427 + 71 -263.5737439459 0.449E-03 0.7890201314 0.0237352494 14155.1076 + 72 -263.5736889951 0.446E-03 0.7885252280 0.0237299185 14214.6076 + 74 -263.5736184397 0.437E-03 0.7879994145 0.0237211986 14455.5021 + 75 -263.5737382401 0.448E-03 0.7887553819 0.0237400304 14527.4569 + 76 -263.5737525302 0.432E-03 0.7887452509 0.0237449055 14539.8518 + 77 -263.5737855248 0.427E-03 0.7888805382 0.0237516914 14636.2902 + 78 -263.5737942003 0.422E-03 0.7888866205 0.0237543272 14661.7626 + 79 -263.5737717310 0.417E-03 0.7886911038 0.0237519389 14737.0229 + 80 -263.5737363513 0.413E-03 0.7886424001 0.0237413320 14899.9447 + 81 -263.5736926370 0.410E-03 0.7883971843 0.0237333271 14973.2216 + 82 -263.5736823192 0.405E-03 0.7882661284 0.0237340911 14997.1851 + 83 -263.5737043137 0.401E-03 0.7883421641 0.0237394195 15117.2099 + 85 -263.5737172351 0.392E-03 0.7884764965 0.0237404741 15239.3030 + 86 -263.5737059360 0.382E-03 0.7884043696 0.0237381291 15347.8387 + 88 -263.5736631972 0.375E-03 0.7881474970 0.0237303092 15458.4177 + 89 -263.5736841799 0.371E-03 0.7883149373 0.0237332133 15508.6395 + 90 -263.5736420729 0.370E-03 0.7881002705 0.0237247539 15555.3957 + 91 -263.5736260869 0.366E-03 0.7880860002 0.0237198432 15796.8519 + 93 -263.5736018829 0.359E-03 0.7877985537 0.0237193271 15821.8288 + 94 -263.5735691374 0.360E-03 0.7876128302 0.0237133605 15951.5006 + 95 -263.5735573316 0.357E-03 0.7874753946 0.0237126484 15964.8186 + 96 -263.5735952606 0.355E-03 0.7877156289 0.0237188176 16092.1136 + 98 -263.5735415342 0.350E-03 0.7874315241 0.0237083971 16125.1426 + 100 -263.5737682252 0.364E-03 0.7889672151 0.0237420472 16359.7662 + 101 -263.5737167873 0.364E-03 0.7886388295 0.0237333893 16377.9655 + 103 -263.5737142899 0.358E-03 0.7885902955 0.0237339975 16508.9145 + 105 -263.5737181370 0.351E-03 0.7886089031 0.0237352640 16558.5406 + 106 -263.5737550261 0.350E-03 0.7889616925 0.0237378872 16651.2279 + 107 -263.5737745315 0.347E-03 0.7892326880 0.0237373679 16689.4844 + 108 -263.5737883176 0.340E-03 0.7892844266 0.0237403853 16808.9381 + 109 -263.5737633345 0.338E-03 0.7891102779 0.0237366351 16834.0008 + 110 -263.5737146226 0.338E-03 0.7887868157 0.0237287319 16937.2582 + 112 -263.5737331175 0.334E-03 0.7888729868 0.0237325938 17048.5897 + 113 -263.5737024525 0.333E-03 0.7887216906 0.0237264584 17099.8018 + 115 -263.5736440778 0.330E-03 0.7883336232 0.0237167889 17306.4275 + 117 -263.5736040491 0.326E-03 0.7882350685 0.0237059614 17329.0956 + 118 -263.5736195813 0.321E-03 0.7883878303 0.0237059639 17445.9405 + 119 -263.5735947632 0.319E-03 0.7883284396 0.0236994875 17465.8637 + 121 -263.5735876913 0.315E-03 0.7882839966 0.0236985264 17564.3256 + 122 -263.5736070650 0.313E-03 0.7885141032 0.0236997250 17647.5745 + 124 -263.5735728879 0.310E-03 0.7882270603 0.0236955223 17802.3285 + 126 -263.5735946119 0.306E-03 0.7883432809 0.0237001230 17854.8006 + 127 -263.5735999055 0.304E-03 0.7883560559 0.0237012753 18092.9631 + 129 -263.5736569264 0.299E-03 0.7887466215 0.0237097096 18134.7499 + 133 -263.5737028121 0.295E-03 0.7891430788 0.0237141150 18162.1158 + 134 -263.5736872940 0.293E-03 0.7890758975 0.0237111323 18223.4896 + 135 -263.5736498947 0.293E-03 0.7888512497 0.0237043787 18265.6419 + 136 -263.5736743372 0.292E-03 0.7890227813 0.0237077855 18294.5836 + 137 -263.5736898452 0.290E-03 0.7891734896 0.0237089128 18354.6865 + 138 -263.5736844349 0.288E-03 0.7891319625 0.0237079656 18442.1185 + 139 -263.5737011306 0.287E-03 0.7892482156 0.0237109188 18482.2038 + 141 -263.5737510023 0.285E-03 0.7894683542 0.0237214860 18508.1496 + 142 -263.5737409535 0.283E-03 0.7893759937 0.0237202878 18570.5810 + 143 -263.5737483297 0.281E-03 0.7894751419 0.0237204230 18668.0547 + 144 -263.5737173644 0.281E-03 0.7892528152 0.0237162086 18676.5981 + 145 -263.5737290958 0.279E-03 0.7893859815 0.0237164477 18720.0347 + 146 -263.5737623973 0.280E-03 0.7896261849 0.0237213791 18788.5608 + 147 -263.5737784288 0.278E-03 0.7897619510 0.0237232694 18859.7726 + 148 -263.5737675519 0.276E-03 0.7897154520 0.0237209961 18887.9208 + 149 -263.5737427371 0.270E-03 0.7896898156 0.0237128041 18921.2286 + 150 -263.5737112498 0.270E-03 0.7894717727 0.0237080628 18947.2965 + 151 -263.5736933131 0.269E-03 0.7893377090 0.0237055314 19025.9646 + 152 -263.5736490424 0.271E-03 0.7890653226 0.0236980428 19090.1816 + 153 -263.5736016124 0.273E-03 0.7887381945 0.0236909103 19147.6588 + 154 -263.5736030993 0.271E-03 0.7887403177 0.0236915889 19215.6962 + 155 -263.5736230093 0.270E-03 0.7889125843 0.0236934453 19270.6423 + 156 -263.5736421693 0.268E-03 0.7892500971 0.0236903672 19344.6875 + 157 -263.5736641332 0.267E-03 0.7894396754 0.0236925365 19371.1976 + 158 -263.5736348383 0.267E-03 0.7891864367 0.0236894726 19412.2214 + 159 -263.5736155350 0.266E-03 0.7890445408 0.0236864607 19442.5437 + 160 -263.5736411861 0.266E-03 0.7892328789 0.0236899669 19508.1001 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 18.245991 GB ] [ VIRT MEM : 23.880772 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 71800.642961 s ] [ CPU TIME: 5010771.132054 s ] <<<<< .. +.. >>>>> [ RES MEM : 21.971394 GB ] [ VIRT MEM : 26.627323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73005.712114 s ] [ CPU TIME: 5084150.331568 s ] <<<<< .. -* Number of generators 20946908 +* Number of generators 20953386 -.. >>>>> [ RES MEM : 18.245991 GB ] [ VIRT MEM : 23.880772 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 71800.686978 s ] [ CPU TIME: 5010771.175435 s ] <<<<< .. +.. >>>>> [ RES MEM : 21.971394 GB ] [ VIRT MEM : 26.627323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73005.758188 s ] [ CPU TIME: 5084150.377479 s ] <<<<< .. -* Number of selectors 20946908 +* Number of selectors 20953386 * Number of comb teeth 100 * pt2_n_tasks_max 870 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio 0.8592225033131984 +* Correlation ratio 0.8498063915045972 -Summary at N_det = 20971204 +Summary at N_det = 20971520 ----------------------------------- # ============ ============================= State 1 # ============ ============================= -# E -263.12981388 -# PT2 -0.14122556 0.00027643 -# rPT2 -0.13768683 0.00026950 +# E -263.44027752 +# PT2 -0.13339110 0.00026567 +# rPT2 -0.13030348 0.00025952 # -# E+PT2 -263.27103943 0.00027643 -# E+rPT2 -263.26750071 0.00026950 +# E+PT2 -263.57366862 0.00026567 +# E+rPT2 -263.57058099 0.00025952 # ============ ============================= - N_det = 20971204 + N_det = 20971520 N_states = 1 * State 1 - < S^2 > = 9.167076744309265E-003 - E = -263.129813875549 - Variance = 0.823285564617332 - PT norm = 0.160316086610369 - PT2 = -0.141225557311990 - rPT2 = -0.137686833899101 - E+PT2 = -263.271039432861 +/- 2.764292531968931E-004 - E+rPT2 = -263.267500709448 +/- 2.695026976292322E-004 + < S^2 > = 8.108168880207650E-003 + E = -263.440277517946 + Variance = 0.789358869704701 + PT norm = 0.153933930967004 + PT2 = -0.133391102556209 + rPT2 = -0.130303476322554 + E+PT2 = -263.573668620502 +/- 2.656657960030075E-004 + E+rPT2 = -263.570580994268 +/- 2.595163852446841E-004 ----- Energy components @@ -4536,10 +4475,10 @@ Summary at N_det = 20971204 --------- Vnn = 209.082044377177 - Ven = -1031.97576137343 - Vee = 296.612723505146 + Ven = -1032.16407521234 + Vee = 296.500102353568 Vecp = 0.000000000000000E+000 - T = 263.151179615555 + T = 263.141650963650 @@ -4552,20 +4491,20 @@ Extrapolated energies =========== =================== minimum PT2 Extrapolated energy =========== =================== - -0.1389 -263.34218352 - -0.1399 -263.33454824 - -0.1410 -263.32224723 - -0.1421 -263.32252323 - -0.1442 -263.33086789 - -0.1501 -263.32554162 - -0.1665 -263.31196323 + -0.1327 -263.57501378 + -0.1335 -263.60129166 + -0.1348 -263.60512449 + -0.1364 -263.59827098 + -0.1384 -263.60422922 + -0.1426 -263.61071511 + -0.1519 -263.61267636 =========== =================== -* Number of unique beta determinants 3945854 -* Number of unique alpha determinants 4036332 +* Number of unique beta determinants 3414113 +* Number of unique alpha determinants 3478468 -.. >>>>> [ RES MEM : 24.549026 GB ] [ VIRT MEM : 37.432484 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 79498.285003 s ] [ CPU TIME: 5532454.603126 s ] <<<<< .. +.. >>>>> [ RES MEM : 24.811100 GB ] [ VIRT MEM : 35.631428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82226.764071 s ] [ CPU TIME: 5709323.109181 s ] <<<<< .. Davidson Diagonalization @@ -4573,298 +4512,17 @@ Davidson Diagonalization * Number of states 1 * Number of states in diagonalization 4 -* Number of determinants 41922199 +* Number of determinants 41942943 * Number of threads for diagonalization 72 -* Memory(Gb) 67.52143636718392 +* Memory(Gb) 65.90093028917909 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== - 1 -263.1297475303 0.009211 0.663E-03 - 2 -263.1328759100 0.010300 0.293E-04 - 3 -263.1329439325 0.010353 0.607E-05 - 4 -263.1329521626 0.010400 0.491E-06 - 5 -263.1329533299 0.010411 0.323E-06 - 6 -263.1329537916 0.010420 0.685E-07 - 7 -263.1329540856 0.010427 0.197E-07 - 8 -263.1329541480 0.010440 0.377E-08 - 9 -263.1329541589 0.010447 0.878E-09 - 10 -263.1329541612 0.010450 0.181E-09 - 11 -263.1329541617 0.010451 0.322E-10 -====== ================ =========== =========== - - -.. >>>>> [ RES MEM : 67.031616 GB ] [ VIRT MEM : 85.534061 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 164134.247310 s ] [ CPU TIME: ************** s ] <<<<< .. - - -.. >>>>> [ RES MEM : 24.240620 GB ] [ VIRT MEM : 37.119980 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 164138.502218 s ] [ CPU TIME: ************** s ] <<<<< .. - -* Energy of state 1 -263.1329541616794 -* S^2 of state 1 0.1045123865023050E-01 -* Saved determinants 41922199 --------------------------------------------------------------------------------- - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 23.283390 GB ] [ VIRT MEM : 28.540966 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 164664.442651 s ] [ CPU TIME: ************** s ] <<<<< .. - -* Number of generators 41868955 - -.. >>>>> [ RES MEM : 23.283390 GB ] [ VIRT MEM : 28.540966 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 164664.536428 s ] [ CPU TIME: ************** s ] <<<<< .. - -* Number of selectors 41868955 -* Number of comb teeth 100 -* pt2_n_tasks_max 870 -* PT2 Energy denominator -263.1329541616794 - -.. >>>>> [ RES MEM : 30.542290 GB ] [ VIRT MEM : 35.801060 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 164705.211255 s ] [ CPU TIME: ************** s ] <<<<< .. - -* Number of generators 41868955 - -.. >>>>> [ RES MEM : 30.542290 GB ] [ VIRT MEM : 35.801060 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 164705.302437 s ] [ CPU TIME: ************** s ] <<<<< .. - -* Number of selectors 41868955 -* Number of comb teeth 100 -* pt2_n_tasks_max 870 -* Number of tasks 43328755 -* Number of fragmented tasks 25464 -* Number of threads for PT2 72 -* Memory (Gb) 36.88990829456598 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 3 -263.2728816266 0.125E-02 0.8223322737 0.0252180897 3029.6469 - 4 -263.2715194402 0.171E-02 0.8104146315 0.0251245645 3628.6752 - 5 -263.2725699434 0.155E-02 0.8181597543 0.0252637630 4321.6762 - 6 -263.2722007112 0.131E-02 0.8143355247 0.0252614029 5080.9866 - 7 -263.2713033085 0.144E-02 0.8093876218 0.0250961582 5599.0733 - 8 -263.2718593586 0.130E-02 0.8128709121 0.0251884033 6305.1516 - 9 -263.2714427781 0.122E-02 0.8094308032 0.0251358118 7017.3959 - 10 -263.2710898527 0.114E-02 0.8073214747 0.0250864658 7300.4829 - 11 -263.2712982010 0.101E-02 0.8080248618 0.0251370106 7588.4327 - 12 -263.2713745682 0.920E-03 0.8101763955 0.0250956155 7977.9806 - 13 -263.2719945370 0.106E-02 0.8143082986 0.0251909096 8334.0760 - 14 -263.2718937792 0.892E-03 0.8127607251 0.0251991433 8869.8313 - 15 -263.2720151736 0.838E-03 0.8138078148 0.0252135315 9345.1213 - 16 -263.2718267456 0.806E-03 0.8124615356 0.0251871016 9362.7932 - 17 -263.2721706160 0.833E-03 0.8146955469 0.0252365434 9502.5285 - 18 -263.2725163823 0.860E-03 0.8169269079 0.0252905526 10081.5453 - 19 -263.2728689105 0.831E-03 0.8188296305 0.0253563083 10580.5352 - 20 -263.2729485217 0.792E-03 0.8204989607 0.0253418019 11167.8679 - 21 -263.2731241218 0.773E-03 0.8210495468 0.0253841028 11297.8924 - 22 -263.2728784877 0.757E-03 0.8193719710 0.0253530298 11439.6129 - 23 -263.2730569665 0.745E-03 0.8198958490 0.0254027907 11774.2002 - 24 -263.2728238568 0.751E-03 0.8183664554 0.0253655203 11938.9632 - 25 -263.2727882312 0.721E-03 0.8183073824 0.0253546974 12212.2924 - 26 -263.2726808327 0.701E-03 0.8178228749 0.0253338309 12265.7362 - 27 -263.2725852935 0.681E-03 0.8168700216 0.0253299701 12873.0375 - 28 -263.2724683026 0.667E-03 0.8163862681 0.0252986678 13304.5046 - 29 -263.2722973426 0.651E-03 0.8152172147 0.0252747003 13724.2003 - 30 -263.2722527430 0.631E-03 0.8154549484 0.0252528211 14216.7642 - 31 -263.2720782223 0.635E-03 0.8144290131 0.0252221066 14320.5446 - 32 -263.2721102843 0.615E-03 0.8143540225 0.0252352127 14802.7352 - 33 -263.2720796527 0.597E-03 0.8144003974 0.0252189045 14979.6016 - 34 -263.2721015880 0.561E-03 0.8139238023 0.0252475951 15631.4227 - 35 -263.2721132548 0.544E-03 0.8140049690 0.0252475224 15790.3298 - 36 -263.2720788990 0.530E-03 0.8138104325 0.0252444221 16060.7520 - 37 -263.2719819625 0.525E-03 0.8133869488 0.0252206324 16318.3689 - 38 -263.2720999908 0.528E-03 0.8138119583 0.0252476058 16343.3974 - 39 -263.2720333314 0.519E-03 0.8131069779 0.0252457410 16698.9113 - 40 -263.2719878642 0.508E-03 0.8128159440 0.0252348611 16843.0885 - 41 -263.2720885778 0.505E-03 0.8134846614 0.0252502982 17158.3926 - 42 -263.2719078856 0.525E-03 0.8124429065 0.0252183105 17610.8808 - 43 -263.2718102585 0.522E-03 0.8116602933 0.0252077356 18086.4357 - 44 -263.2717470311 0.523E-03 0.8115815063 0.0251860367 18278.0347 - 45 -263.2718076160 0.515E-03 0.8119975621 0.0251934339 18487.1178 - 47 -263.2717662164 0.506E-03 0.8120183620 0.0251796922 18853.3841 - 48 -263.2717338185 0.497E-03 0.8117703137 0.0251740159 19092.4031 - 49 -263.2718079146 0.492E-03 0.8124177619 0.0251821600 19285.7328 - 50 -263.2718720589 0.486E-03 0.8128526462 0.0251901847 19676.3437 - 52 -263.2719226140 0.469E-03 0.8128623119 0.0252104243 20017.8935 - 54 -263.2719158851 0.457E-03 0.8122543034 0.0252271022 20335.7642 - 55 -263.2719268524 0.449E-03 0.8124337487 0.0252260374 20450.0470 - 56 -263.2717173166 0.489E-03 0.8111101461 0.0251927293 20620.3973 - 57 -263.2717333322 0.480E-03 0.8111808726 0.0251959127 20660.8692 - 58 -263.2717273262 0.472E-03 0.8112833741 0.0251909467 20829.9032 - 59 -263.2717384626 0.462E-03 0.8110928681 0.0252025000 20891.7122 - 60 -263.2717536681 0.454E-03 0.8113948591 0.0251990759 21054.7800 - 61 -263.2717625450 0.447E-03 0.8116740984 0.0251947519 21268.9982 - 62 -263.2717306525 0.441E-03 0.8114438930 0.0251885857 21332.3050 - 63 -263.2716423063 0.443E-03 0.8109997805 0.0251712123 21632.3097 - 64 -263.2715327219 0.449E-03 0.8104217957 0.0251519121 21696.1987 - 65 -263.2715202444 0.443E-03 0.8101388295 0.0251561611 21746.1866 - 67 -263.2715744792 0.435E-03 0.8103076174 0.0251682660 21898.9587 - 68 -263.2716141774 0.432E-03 0.8104714344 0.0251785664 21904.8079 - 69 -263.2715718672 0.428E-03 0.8101614180 0.0251725080 22082.2826 - 70 -263.2716610349 0.431E-03 0.8106664340 0.0251880155 22296.4277 - 71 -263.2715950371 0.430E-03 0.8103061910 0.0251762571 22487.8226 - 72 -263.2717009897 0.437E-03 0.8111546609 0.0251896915 22674.4672 - 74 -263.2716861527 0.426E-03 0.8110552686 0.0251870891 22912.3306 - 76 -263.2716102387 0.407E-03 0.8106751510 0.0251726332 23153.8132 - 77 -263.2715507593 0.406E-03 0.8102341065 0.0251642057 23379.3000 - 78 -263.2715911211 0.403E-03 0.8103302365 0.0251761345 23532.5562 - 79 -263.2715999603 0.398E-03 0.8103267315 0.0251791059 23708.6143 - 80 -263.2716093540 0.393E-03 0.8103380961 0.0251834472 23908.5251 - 81 -263.2715931915 0.388E-03 0.8103250068 0.0251777274 24059.4145 - 83 -263.2715435233 0.384E-03 0.8100432804 0.0251685210 24197.0165 - 84 -263.2715650663 0.380E-03 0.8102240178 0.0251716092 24206.8337 - 85 -263.2715513884 0.375E-03 0.8101007215 0.0251728563 24346.8970 - 86 -263.2715190465 0.372E-03 0.8099090625 0.0251668100 24573.1400 - 87 -263.2715158289 0.368E-03 0.8098604905 0.0251664741 24715.0002 - 88 -263.2715069059 0.364E-03 0.8100001597 0.0251602407 24852.3881 - 89 -263.2714965136 0.360E-03 0.8098014288 0.0251624579 24901.6938 - 90 -263.2714949715 0.356E-03 0.8097769107 0.0251631412 24995.6698 - 91 -263.2715275704 0.353E-03 0.8099066105 0.0251704910 25253.8120 - 92 -263.2715551475 0.351E-03 0.8099899071 0.0251770779 25316.8003 - 93 -263.2715419419 0.347E-03 0.8099461189 0.0251725735 25418.8419 - 94 -263.2715451554 0.343E-03 0.8099518713 0.0251730250 25615.9537 - 95 -263.2716079018 0.339E-03 0.8102038685 0.0251875678 25674.8099 - 96 -263.2715973944 0.336E-03 0.8100637657 0.0251881956 25782.1540 - 97 -263.2715697743 0.333E-03 0.8098742450 0.0251838809 25927.3125 - 98 -263.2715276932 0.332E-03 0.8096174501 0.0251776955 25989.9457 - 100 -263.2714696265 0.328E-03 0.8093718848 0.0251641975 26193.4991 - 101 -263.2715150665 0.319E-03 0.8096807215 0.0251707587 26207.7656 - 103 -263.2714866013 0.317E-03 0.8095124869 0.0251651920 26385.3246 - 104 -263.2714789266 0.314E-03 0.8095011782 0.0251626110 26641.6457 - 105 -263.2715415571 0.317E-03 0.8099407393 0.0251716856 26723.4700 - 106 -263.2715827971 0.317E-03 0.8100921732 0.0251811818 26799.7272 - 107 -263.2716008522 0.314E-03 0.8101658470 0.0251849630 26900.0511 - 108 -263.2716067425 0.311E-03 0.8101632332 0.0251865899 26901.1970 - 109 -263.2716228696 0.309E-03 0.8102080919 0.0251903264 27010.9386 - 110 -263.2715918465 0.308E-03 0.8100132367 0.0251855574 27085.1204 - 111 -263.2716228962 0.306E-03 0.8101888565 0.0251914569 27240.1301 - 112 -263.2715802924 0.307E-03 0.8098366925 0.0251863397 27350.7724 - 113 -263.2715536095 0.306E-03 0.8096595401 0.0251827538 27518.1342 - 114 -263.2715799824 0.304E-03 0.8099545695 0.0251840151 27535.7991 - 115 -263.2715755805 0.301E-03 0.8099606734 0.0251821594 27756.6920 - 117 -263.2715876119 0.297E-03 0.8099783340 0.0251864116 27849.7572 - 119 -263.2715765966 0.292E-03 0.8099959309 0.0251821965 27944.7767 - 120 -263.2715354832 0.293E-03 0.8096899322 0.0251761436 28048.2763 - 121 -263.2715763036 0.293E-03 0.8099658901 0.0251825335 28119.9771 - 122 -263.2715671568 0.291E-03 0.8099588625 0.0251798137 28293.6080 - 123 -263.2716081477 0.291E-03 0.8102180460 0.0251863243 28443.8524 - 124 -263.2716072682 0.287E-03 0.8103366920 0.0251828280 28766.8104 - 125 -263.2716154842 0.285E-03 0.8104341952 0.0251829663 28836.9152 - 126 -263.2716057255 0.283E-03 0.8103909268 0.0251807928 29060.8451 - 127 -263.2716647454 0.287E-03 0.8107177609 0.0251915211 29161.1365 - 128 -263.2716332314 0.287E-03 0.8105169468 0.0251865801 29238.4688 - 129 -263.2716453219 0.285E-03 0.8105801486 0.0251886619 29392.1934 - 131 -263.2716986550 0.283E-03 0.8107698345 0.0252016341 29473.7608 - 132 -263.2716845382 0.281E-03 0.8106913147 0.0251984799 29624.6260 - 133 -263.2716536087 0.274E-03 0.8105764945 0.0251910515 29639.6524 - 134 -263.2716654523 0.273E-03 0.8107841440 0.0251895029 29760.6554 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 34.048222 GB ] [ VIRT MEM : 39.764141 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 194628.147809 s ] [ CPU TIME: ************** s ] <<<<< .. - -* Number of generators 41868955 - -.. >>>>> [ RES MEM : 34.048222 GB ] [ VIRT MEM : 39.764141 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 194628.270062 s ] [ CPU TIME: ************** s ] <<<<< .. - -* Number of selectors 41868955 -* Number of comb teeth 100 -* pt2_n_tasks_max 870 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.8617788091890932 - -Summary at N_det = 41922199 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -263.13295416 -# PT2 -0.13869661 0.00027097 -# rPT2 -0.13528932 0.00026431 -# -# E+PT2 -263.27165077 0.00027097 -# E+rPT2 -263.26824348 0.00026431 -# ============ ============================= - - N_det = 41922199 - N_states = 1 - - * State 1 - < S^2 > = 1.045123865023050E-002 - E = -263.132954161679 - Variance = 0.810750012486853 - PT norm = 0.158698473704224 - PT2 = -0.138696605331094 - rPT2 = -0.135289316095687 - E+PT2 = -263.271650767010 +/- 2.709669065660649E-004 - E+rPT2 = -263.268243477775 +/- 2.643101998522258E-004 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 209.082044377177 - Ven = -1031.97898508320 - Vee = 296.606885557109 - Vecp = 0.000000000000000E+000 - T = 263.157100987237 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.1377 -263.31015708 - -0.1389 -263.31953259 - -0.1399 -263.32194186 - -0.1410 -263.31934566 - -0.1421 -263.32016075 - -0.1442 -263.32615627 - -0.1501 -263.32442335 - =========== =================== - -* Number of unique beta determinants 6630124 -* Number of unique alpha determinants 6729871 - -.. >>>>> [ RES MEM : 44.678299 GB ] [ VIRT MEM : 62.943516 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 224747.629648 s ] [ CPU TIME: ************** s ] <<<<< .. - - -Davidson Diagonalization ------------------------- - -* Number of states 1 -* Number of states in diagonalization 4 -* Number of determinants 83679396 -* Number of threads for diagonalization 72 -* Memory(Gb) 130.8571030199528 - -===== ================ =========== =========== -Iter Energy S^2 Residual -===== ================ =========== =========== - 1 -263.1322471139 0.010895 0.136E-02 - 2 -263.1380557249 0.012096 0.876E-04 - 3 -263.1382430530 0.012217 0.155E-04 - 4 -263.1382682330 0.012294 0.264E-05 - 5 -263.1382736383 0.012292 0.150E-05 - 6 -263.1382761748 0.012300 0.633E-06 - 7 -263.1382778031 0.012309 0.180E-06 - 8 -263.1382782981 0.012328 0.373E-07 + 1 -263.4402775175 0.008108 0.824E-03 + 2 -263.4444061077 0.009538 0.497E-04 + 3 -263.4444903055 0.009609 0.102E-04 + 4 -263.4445037372 0.009659 0.312E-06 + 5 -263.4445048228 0.009658 0.955E-07 + 6 -263.4445049950 0.009654 0.156E-07 + 7 -263.4445050501 0.009651 0.431E-08 diff --git a/pyrazine/cc-pvdz/slurm-493750.out b/pyrazine/cc-pvdz/slurm-493750.out index 7a5c74a..c5a3cc9 100644 --- a/pyrazine/cc-pvdz/slurm-493750.out +++ b/pyrazine/cc-pvdz/slurm-493750.out @@ -394,3 +394,12870 @@ 0.33 % in 11 seconds 0.78 % in 21 seconds 1.41 % in 31 seconds + 1.96 % in 41 seconds + 2.55 % in 51 seconds + 3.11 % in 61 seconds + 3.65 % in 71 seconds + 4.22 % in 81 seconds + 4.71 % in 91 seconds + 5.26 % in 101 seconds + 5.87 % in 111 seconds + 6.43 % in 121 seconds + 6.87 % in 131 seconds + 7.40 % in 141 seconds + 7.92 % in 151 seconds + 8.49 % in 161 seconds + 8.98 % in 171 seconds + 9.47 % in 181 seconds + 9.95 % in 191 seconds +10.42 % in 201 seconds +10.91 % in 211 seconds +11.27 % in 221 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 0.00 % in 3 seconds + 0.12 % in 13 seconds + 0.37 % in 23 seconds + 0.65 % in 33 seconds + 0.99 % in 43 seconds + 1.28 % in 53 seconds + 1.68 % in 63 seconds + 2.02 % in 74 seconds + 2.30 % in 84 seconds + 2.65 % in 94 seconds + 2.97 % in 104 seconds + 3.27 % in 114 seconds + 3.60 % in 124 seconds + 3.93 % in 134 seconds + 4.20 % in 144 seconds + 4.49 % in 154 seconds + 4.78 % in 164 seconds + 5.18 % in 174 seconds + 5.49 % in 184 seconds + 5.78 % in 194 seconds + 6.07 % in 204 seconds + 6.33 % in 214 seconds + 6.64 % in 224 seconds + 7.03 % in 234 seconds + 7.30 % in 245 seconds + 7.54 % in 255 seconds + 7.85 % in 265 seconds + 8.11 % in 275 seconds + 8.39 % in 285 seconds + 8.61 % in 295 seconds + 8.86 % in 305 seconds + 9.11 % in 315 seconds + 9.36 % in 325 seconds + 9.62 % in 335 seconds + 9.93 % in 345 seconds +10.22 % in 355 seconds +10.44 % in 365 seconds +10.68 % in 375 seconds +10.98 % in 385 seconds +11.21 % in 395 seconds +11.45 % in 405 seconds +11.71 % in 415 seconds +11.87 % in 425 seconds +11.97 % in 436 seconds + 5.56 % in 1 seconds +83.33 % in 11 seconds + 5.56 % in 1 seconds +88.89 % in 11 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds +83.33 % in 11 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds +88.89 % in 11 seconds + 5.56 % in 0 seconds +83.33 % in 10 seconds + 5.56 % in 0 seconds +83.33 % in 10 seconds + 5.56 % in 0 seconds +83.33 % in 10 seconds + 0.00 % in 6 seconds + 0.02 % in 16 seconds + 0.12 % in 26 seconds + 0.36 % in 36 seconds + 0.44 % in 46 seconds + 0.71 % in 56 seconds + 0.85 % in 66 seconds + 1.04 % in 76 seconds + 1.25 % in 86 seconds + 1.46 % in 97 seconds + 1.65 % in 107 seconds + 1.91 % in 119 seconds + 2.08 % in 129 seconds + 2.26 % in 139 seconds + 2.44 % in 149 seconds + 2.67 % in 159 seconds + 2.82 % in 169 seconds + 3.06 % in 179 seconds + 3.23 % in 189 seconds + 3.44 % in 199 seconds + 3.59 % in 209 seconds + 3.79 % in 220 seconds + 3.98 % in 230 seconds + 4.13 % in 240 seconds + 4.33 % in 250 seconds + 4.52 % in 260 seconds + 4.74 % in 271 seconds + 4.96 % in 281 seconds + 5.13 % in 291 seconds + 5.31 % in 301 seconds + 5.53 % in 312 seconds + 5.69 % in 323 seconds + 5.80 % in 333 seconds + 5.96 % in 343 seconds + 6.17 % in 353 seconds + 6.36 % in 363 seconds + 6.56 % in 373 seconds + 6.69 % in 383 seconds + 6.92 % in 393 seconds + 7.03 % in 403 seconds + 7.20 % in 413 seconds + 7.36 % in 423 seconds + 7.53 % in 433 seconds + 7.65 % in 443 seconds + 7.81 % in 453 seconds + 8.03 % in 463 seconds + 8.19 % in 473 seconds + 8.32 % in 483 seconds + 8.53 % in 493 seconds + 8.68 % in 503 seconds + 8.81 % in 513 seconds + 8.99 % in 523 seconds + 9.19 % in 533 seconds + 9.33 % in 543 seconds + 9.49 % in 553 seconds + 9.64 % in 563 seconds + 9.77 % in 574 seconds + 9.92 % in 584 seconds +10.09 % in 594 seconds +10.27 % in 604 seconds +10.41 % in 614 seconds +10.56 % in 624 seconds +10.66 % in 634 seconds +10.86 % in 644 seconds +11.05 % in 654 seconds +11.18 % in 664 seconds +11.35 % in 674 seconds +11.46 % in 684 seconds +11.63 % in 694 seconds +11.76 % in 704 seconds +11.93 % in 714 seconds +12.10 % in 724 seconds +12.23 % in 734 seconds +12.30 % in 744 seconds +12.36 % in 756 seconds +12.39 % in 769 seconds + 2.94 % in 1 seconds +20.59 % in 11 seconds +73.53 % in 21 seconds + 2.94 % in 2 seconds +23.53 % in 12 seconds +76.47 % in 22 seconds + 2.94 % in 1 seconds +20.59 % in 11 seconds +73.53 % in 21 seconds + 2.94 % in 1 seconds +20.59 % in 11 seconds +73.53 % in 21 seconds + 2.94 % in 1 seconds +20.59 % in 11 seconds +70.59 % in 21 seconds + 2.94 % in 1 seconds +20.59 % in 11 seconds +73.53 % in 21 seconds + 2.94 % in 1 seconds +20.59 % in 11 seconds +73.53 % in 21 seconds + 2.94 % in 1 seconds +23.53 % in 11 seconds +76.47 % in 21 seconds + 2.94 % in 1 seconds +20.59 % in 11 seconds +73.53 % in 21 seconds + 2.94 % in 1 seconds +23.53 % in 11 seconds +73.53 % in 21 seconds + 2.94 % in 1 seconds +20.59 % in 11 seconds +73.53 % in 21 seconds + 0.00 % in 9 seconds + 0.01 % in 21 seconds + 0.03 % in 31 seconds + 0.08 % in 41 seconds + 0.18 % in 51 seconds + 0.26 % in 61 seconds + 0.38 % in 71 seconds + 0.46 % in 85 seconds + 0.52 % in 95 seconds + 0.69 % in 105 seconds + 0.81 % in 115 seconds + 0.87 % in 125 seconds + 1.02 % in 135 seconds + 1.12 % in 147 seconds + 1.22 % in 157 seconds + 1.34 % in 167 seconds + 1.44 % in 177 seconds + 1.55 % in 188 seconds + 1.69 % in 198 seconds + 1.78 % in 208 seconds + 1.89 % in 218 seconds + 1.99 % in 228 seconds + 2.12 % in 238 seconds + 2.20 % in 248 seconds + 2.29 % in 258 seconds + 2.40 % in 269 seconds + 2.51 % in 279 seconds + 2.61 % in 289 seconds + 2.71 % in 299 seconds + 2.83 % in 309 seconds + 2.90 % in 319 seconds + 3.06 % in 329 seconds + 3.14 % in 339 seconds + 3.24 % in 350 seconds + 3.34 % in 360 seconds + 3.46 % in 370 seconds + 3.56 % in 380 seconds + 3.63 % in 390 seconds + 3.76 % in 400 seconds + 3.85 % in 412 seconds + 3.94 % in 422 seconds + 4.04 % in 432 seconds + 4.15 % in 443 seconds + 4.24 % in 453 seconds + 4.38 % in 463 seconds + 4.49 % in 473 seconds + 4.60 % in 483 seconds + 4.70 % in 493 seconds + 4.80 % in 503 seconds + 4.90 % in 513 seconds + 5.03 % in 523 seconds + 5.13 % in 533 seconds + 5.19 % in 543 seconds + 5.37 % in 553 seconds + 5.46 % in 563 seconds + 5.51 % in 574 seconds + 5.63 % in 584 seconds + 5.72 % in 594 seconds + 5.76 % in 605 seconds + 5.88 % in 615 seconds + 5.99 % in 625 seconds + 6.07 % in 635 seconds + 6.20 % in 645 seconds + 6.34 % in 655 seconds + 6.43 % in 665 seconds + 6.51 % in 675 seconds + 6.63 % in 685 seconds + 6.71 % in 695 seconds + 6.82 % in 705 seconds + 6.91 % in 715 seconds + 7.03 % in 725 seconds + 7.11 % in 735 seconds + 7.18 % in 745 seconds + 7.24 % in 755 seconds + 7.37 % in 766 seconds + 7.43 % in 777 seconds + 7.57 % in 787 seconds + 7.63 % in 797 seconds + 7.74 % in 807 seconds + 7.80 % in 817 seconds + 7.89 % in 827 seconds + 7.96 % in 837 seconds + 8.04 % in 847 seconds + 8.15 % in 857 seconds + 8.24 % in 867 seconds + 8.34 % in 877 seconds + 8.41 % in 887 seconds + 8.48 % in 897 seconds + 8.56 % in 907 seconds + 8.65 % in 917 seconds + 8.76 % in 927 seconds + 8.86 % in 937 seconds + 8.97 % in 947 seconds + 9.04 % in 957 seconds + 9.15 % in 967 seconds + 9.23 % in 977 seconds + 9.31 % in 987 seconds + 9.40 % in 997 seconds + 9.47 % in 1007 seconds + 9.56 % in 1017 seconds + 9.65 % in 1027 seconds + 9.75 % in 1037 seconds + 9.83 % in 1047 seconds + 9.91 % in 1058 seconds +10.02 % in 1068 seconds +10.12 % in 1078 seconds +10.20 % in 1088 seconds +10.27 % in 1098 seconds +10.36 % in 1108 seconds +10.45 % in 1118 seconds +10.52 % in 1128 seconds +10.63 % in 1138 seconds +10.71 % in 1148 seconds +10.81 % in 1158 seconds +10.87 % in 1168 seconds +10.94 % in 1178 seconds +11.03 % in 1188 seconds +11.10 % in 1198 seconds +11.17 % in 1209 seconds +11.30 % in 1219 seconds +11.36 % in 1229 seconds +11.46 % in 1239 seconds +11.55 % in 1249 seconds +11.62 % in 1259 seconds +11.73 % in 1269 seconds +11.83 % in 1279 seconds +11.90 % in 1289 seconds +11.98 % in 1299 seconds +12.04 % in 1309 seconds +12.10 % in 1319 seconds +12.19 % in 1329 seconds +12.27 % in 1339 seconds +12.34 % in 1349 seconds +12.41 % in 1359 seconds +12.49 % in 1369 seconds +12.58 % in 1380 seconds +12.64 % in 1390 seconds +12.70 % in 1400 seconds +12.79 % in 1410 seconds +12.89 % in 1420 seconds +12.96 % in 1430 seconds +13.03 % in 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7.92 % in 6338 seconds + 7.93 % in 6349 seconds + 7.94 % in 6359 seconds + 7.95 % in 6371 seconds + 7.96 % in 6381 seconds + 7.97 % in 6391 seconds + 7.98 % in 6401 seconds + 7.99 % in 6411 seconds + 8.01 % in 6421 seconds + 8.03 % in 6431 seconds + 8.03 % in 6441 seconds + 8.05 % in 6451 seconds + 8.07 % in 6461 seconds + 8.09 % in 6472 seconds + 8.10 % in 6484 seconds + 8.11 % in 6494 seconds + 8.13 % in 6505 seconds + 8.13 % in 6516 seconds + 8.14 % in 6526 seconds + 8.16 % in 6536 seconds + 8.17 % in 6546 seconds + 8.18 % in 6556 seconds + 8.19 % in 6566 seconds + 8.20 % in 6577 seconds + 8.22 % in 6587 seconds + 8.22 % in 6598 seconds + 8.24 % in 6608 seconds + 8.26 % in 6618 seconds + 8.28 % in 6628 seconds + 8.29 % in 6638 seconds + 8.31 % in 6648 seconds + 8.31 % in 6659 seconds + 8.32 % in 6669 seconds + 8.33 % in 6679 seconds + 8.35 % in 6689 seconds + 8.36 % in 6699 seconds + 8.38 % in 6709 seconds + 8.39 % in 6719 seconds + 8.40 % in 6730 seconds + 8.41 % in 6741 seconds + 8.42 % in 6751 seconds + 8.43 % in 6762 seconds + 8.44 % in 6772 seconds + 8.46 % in 6782 seconds + 8.47 % in 6792 seconds + 8.48 % in 6803 seconds + 8.50 % in 6813 seconds + 8.52 % in 6823 seconds + 8.53 % in 6833 seconds + 8.55 % in 6843 seconds + 8.55 % in 6853 seconds + 8.56 % in 6863 seconds + 8.57 % in 6873 seconds + 8.58 % in 6883 seconds + 8.60 % in 6894 seconds + 8.61 % in 6904 seconds + 8.62 % in 6914 seconds + 8.62 % in 6925 seconds + 8.64 % in 6935 seconds + 8.64 % in 6945 seconds + 8.65 % in 6955 seconds + 8.67 % in 6965 seconds + 8.68 % in 6975 seconds + 8.69 % in 6985 seconds + 8.71 % in 6996 seconds + 8.72 % in 7006 seconds + 8.73 % in 7016 seconds + 8.74 % in 7026 seconds + 8.75 % in 7036 seconds + 8.76 % in 7046 seconds + 8.77 % in 7056 seconds + 8.78 % in 7066 seconds + 8.80 % in 7077 seconds + 8.81 % in 7087 seconds + 8.82 % in 7098 seconds + 8.82 % in 7108 seconds + 8.84 % in 7118 seconds + 8.85 % in 7128 seconds + 8.86 % in 7138 seconds + 8.87 % in 7148 seconds + 8.89 % in 7159 seconds + 8.90 % in 7169 seconds + 8.91 % in 7179 seconds + 8.92 % in 7189 seconds + 8.93 % in 7199 seconds + 8.94 % in 7209 seconds + 8.96 % in 7220 seconds + 8.97 % in 7230 seconds + 8.98 % in 7240 seconds + 9.00 % in 7251 seconds + 9.01 % in 7261 seconds + 9.01 % in 7271 seconds + 9.03 % in 7281 seconds + 9.04 % in 7291 seconds + 9.05 % in 7301 seconds + 9.06 % in 7311 seconds + 9.07 % in 7321 seconds + 9.09 % in 7331 seconds + 9.11 % in 7341 seconds + 9.13 % in 7351 seconds + 9.14 % in 7361 seconds + 9.15 % in 7374 seconds + 9.16 % in 7384 seconds + 9.18 % in 7394 seconds + 9.18 % in 7404 seconds + 9.19 % in 7414 seconds + 9.20 % in 7424 seconds + 9.21 % in 7435 seconds + 9.22 % in 7445 seconds + 9.24 % in 7455 seconds + 9.25 % in 7465 seconds + 9.26 % in 7475 seconds + 9.27 % in 7485 seconds + 9.28 % in 7495 seconds + 9.29 % in 7506 seconds + 9.30 % in 7516 seconds + 9.31 % in 7526 seconds + 9.32 % in 7538 seconds + 9.34 % in 7548 seconds + 9.35 % in 7558 seconds + 9.36 % in 7569 seconds + 9.36 % in 7580 seconds + 9.37 % in 7591 seconds + 9.38 % in 7601 seconds + 9.40 % in 7611 seconds + 9.41 % in 7621 seconds + 9.43 % in 7631 seconds + 9.44 % in 7641 seconds + 9.45 % in 7652 seconds + 9.47 % in 7662 seconds + 9.48 % in 7672 seconds + 9.49 % in 7682 seconds + 9.50 % in 7692 seconds + 9.51 % in 7702 seconds + 9.52 % in 7713 seconds + 9.52 % in 7723 seconds + 9.53 % in 7733 seconds + 9.55 % in 7743 seconds + 9.55 % in 7753 seconds + 9.57 % in 7764 seconds + 9.57 % in 7774 seconds + 9.59 % in 7784 seconds + 9.60 % in 7794 seconds + 9.62 % in 7804 seconds + 9.63 % in 7814 seconds + 9.64 % in 7824 seconds + 9.66 % in 7834 seconds + 9.68 % in 7844 seconds + 9.69 % in 7854 seconds + 9.71 % in 7865 seconds + 9.71 % in 7875 seconds + 9.72 % in 7885 seconds + 9.74 % in 7895 seconds + 9.75 % in 7905 seconds + 9.76 % in 7915 seconds + 9.78 % in 7925 seconds + 9.80 % in 7935 seconds + 9.81 % in 7945 seconds + 9.82 % in 7955 seconds + 9.83 % in 7965 seconds + 9.85 % in 7975 seconds + 9.86 % in 7986 seconds + 9.87 % in 7996 seconds + 9.88 % in 8006 seconds + 9.90 % in 8016 seconds + 9.92 % in 8026 seconds + 9.93 % in 8037 seconds + 9.93 % in 8048 seconds + 9.94 % in 8058 seconds + 9.95 % in 8068 seconds + 9.96 % in 8079 seconds + 9.97 % in 8090 seconds + 9.98 % in 8100 seconds + 9.99 % in 8110 seconds +10.00 % in 8120 seconds +10.02 % in 8130 seconds +10.03 % in 8140 seconds +10.03 % in 8150 seconds +10.05 % in 8160 seconds +10.06 % in 8170 seconds +10.07 % in 8180 seconds +10.08 % in 8190 seconds +10.09 % in 8200 seconds +10.10 % in 8211 seconds +10.11 % in 8221 seconds +10.12 % in 8231 seconds +10.13 % in 8241 seconds +10.15 % in 8251 seconds +10.16 % in 8261 seconds +10.17 % in 8271 seconds +10.20 % in 8282 seconds +10.21 % in 8293 seconds +10.22 % in 8303 seconds +10.23 % in 8313 seconds +10.25 % in 8324 seconds +10.26 % in 8334 seconds +10.27 % in 8344 seconds +10.28 % in 8354 seconds +10.30 % in 8364 seconds +10.31 % in 8374 seconds +10.31 % in 8384 seconds +10.32 % in 8394 seconds +10.33 % in 8405 seconds +10.34 % in 8415 seconds +10.35 % in 8425 seconds +10.36 % in 8435 seconds +10.36 % in 8445 seconds +10.37 % in 8455 seconds +10.38 % in 8465 seconds +10.40 % in 8475 seconds +10.41 % in 8485 seconds +10.42 % in 8496 seconds +10.44 % in 8507 seconds +10.45 % in 8517 seconds +10.46 % in 8527 seconds +10.48 % in 8537 seconds +10.50 % in 8547 seconds +10.50 % in 8557 seconds +10.51 % in 8567 seconds +10.53 % in 8577 seconds +10.54 % in 8589 seconds +10.55 % in 8600 seconds +10.57 % in 8610 seconds +10.58 % in 8620 seconds +10.59 % in 8630 seconds +10.61 % in 8640 seconds +10.62 % in 8650 seconds +10.63 % in 8661 seconds +10.65 % in 8672 seconds +10.67 % in 8682 seconds +10.68 % in 8693 seconds +10.68 % in 8703 seconds +10.70 % in 8713 seconds +10.71 % in 8723 seconds +10.72 % in 8734 seconds +10.74 % in 8745 seconds +10.76 % in 8755 seconds +10.77 % in 8765 seconds +10.77 % in 8776 seconds +10.79 % in 8786 seconds +10.80 % in 8796 seconds +10.81 % in 8806 seconds +10.82 % in 8816 seconds +10.84 % in 8827 seconds +10.85 % in 8838 seconds +10.85 % in 8848 seconds +10.87 % in 8858 seconds +10.88 % in 8868 seconds +10.89 % in 8878 seconds +10.90 % in 8888 seconds +10.92 % in 8899 seconds +10.94 % in 8910 seconds +10.94 % in 8921 seconds +10.95 % in 8931 seconds +10.97 % in 8941 seconds +10.98 % in 8951 seconds +10.98 % in 8961 seconds +10.99 % in 8972 seconds +11.01 % in 8982 seconds +11.02 % in 8992 seconds +11.04 % in 9002 seconds +11.05 % in 9013 seconds +11.06 % in 9023 seconds +11.07 % in 9033 seconds +11.08 % in 9043 seconds +11.09 % in 9053 seconds +11.10 % in 9063 seconds +11.11 % in 9073 seconds +11.12 % in 9083 seconds +11.13 % in 9093 seconds +11.14 % in 9103 seconds +11.15 % in 9113 seconds +11.16 % in 9123 seconds +11.17 % in 9133 seconds +11.18 % in 9165 seconds +11.21 % in 9175 seconds +11.22 % in 9196 seconds +11.22 % in 9211 seconds +11.22 % in 9225 seconds +11.23 % in 9245 seconds +11.23 % in 9259 seconds +11.23 % in 9281 seconds + + unset COMMAND ++ qp run save_natorb ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' pyrazine +++ qp_run save_natorb pyrazine ++ unset COMMAND ++ qp set determinants n_det_max 1e8 ++ case $1 in ++ ezfio set determinants n_det_max 1e8 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e8 ++ _require_ezfio_file ++ [[ -z pyrazine ]] ++ [[ ! -d pyrazine ]] ++ _require_first_argument determinants n_det_max 1e8 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e8 ++ [[ -z n_det_max ]] ++ [[ -z 1e8 ]] ++ _ezfio_py set determinants n_det_max ++ echo 1e8 ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max ++ return 0 ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' pyrazine +++ qp_run fci pyrazine + 0.02 % in 2 seconds + 50.00 % in 1 seconds + 16.67 % in 0 seconds + 9.09 % in 0 seconds + 4.76 % in 0 seconds + 2.44 % in 1 seconds + 1.23 % in 1 seconds + 0.62 % in 1 seconds + 0.31 % in 1 seconds + 0.16 % in 1 seconds + 0.08 % in 0 seconds + 0.04 % in 1 seconds + 0.02 % in 1 seconds + 0.01 % in 0 seconds + 8.67 % in 10 seconds + 0.00 % in 1 seconds + 4.21 % in 11 seconds + 8.74 % in 21 seconds + 0.00 % in 1 seconds + 1.94 % in 11 seconds + 4.41 % in 21 seconds + 6.87 % in 31 seconds + 9.18 % in 41 seconds +11.24 % in 51 seconds + 0.00 % in 1 seconds + 0.97 % in 11 seconds + 2.04 % in 21 seconds + 3.22 % in 31 seconds + 4.35 % in 41 seconds + 5.49 % in 51 seconds + 6.60 % in 61 seconds + 7.73 % in 71 seconds + 8.75 % in 81 seconds + 9.79 % in 91 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 0.00 % in 2 seconds + 0.36 % in 12 seconds + 1.00 % in 22 seconds + 1.69 % in 32 seconds + 2.28 % in 42 seconds + 2.92 % in 52 seconds + 3.53 % in 62 seconds + 4.13 % in 72 seconds + 4.67 % in 82 seconds + 5.23 % in 92 seconds + 5.89 % in 102 seconds + 6.44 % in 112 seconds + 6.89 % in 122 seconds + 7.51 % in 132 seconds + 8.06 % in 142 seconds + 8.53 % in 152 seconds + 9.08 % in 162 seconds + 9.57 % in 172 seconds +10.01 % in 182 seconds +10.24 % in 193 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 0.00 % in 3 seconds + 0.16 % in 13 seconds + 0.44 % in 23 seconds + 0.84 % in 33 seconds + 1.27 % in 43 seconds + 1.72 % in 53 seconds + 2.10 % in 63 seconds + 2.42 % in 73 seconds + 2.77 % in 83 seconds + 3.08 % in 93 seconds + 3.46 % in 103 seconds + 3.79 % in 113 seconds + 4.08 % in 123 seconds + 4.39 % in 133 seconds + 4.79 % in 143 seconds + 5.10 % in 153 seconds + 5.46 % in 163 seconds + 5.70 % in 173 seconds + 5.94 % in 183 seconds + 6.34 % in 193 seconds + 6.62 % in 203 seconds + 6.91 % in 213 seconds + 7.14 % in 223 seconds + 7.41 % in 233 seconds + 7.72 % in 243 seconds + 7.95 % in 253 seconds + 8.24 % in 263 seconds + 8.44 % in 273 seconds + 8.74 % in 283 seconds + 9.01 % in 293 seconds + 9.18 % in 303 seconds + 9.46 % in 313 seconds + 9.70 % in 323 seconds + 9.95 % in 333 seconds +10.15 % in 343 seconds +10.39 % in 353 seconds +10.64 % in 364 seconds +10.91 % in 374 seconds +11.07 % in 384 seconds +11.15 % in 394 seconds + 5.56 % in 0 seconds + 5.56 % in 0 seconds + 5.56 % in 1 seconds + 5.56 % in 0 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds + 5.56 % in 0 seconds + 5.56 % in 0 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds + 0.00 % in 5 seconds + 0.03 % in 16 seconds + 0.20 % in 26 seconds + 0.42 % in 36 seconds + 0.58 % in 46 seconds + 0.84 % in 56 seconds + 1.06 % in 66 seconds + 1.26 % in 76 seconds + 1.56 % in 86 seconds + 1.75 % in 96 seconds + 1.92 % in 106 seconds + 2.20 % in 116 seconds + 2.39 % in 126 seconds + 2.54 % in 136 seconds + 2.77 % in 146 seconds + 2.95 % in 156 seconds + 3.17 % in 166 seconds + 3.40 % in 176 seconds + 3.58 % in 186 seconds + 3.77 % in 196 seconds + 3.89 % in 206 seconds + 4.08 % in 216 seconds + 4.27 % in 226 seconds + 4.54 % in 236 seconds + 4.71 % in 246 seconds + 4.92 % in 256 seconds + 5.10 % in 266 seconds + 5.23 % in 276 seconds + 5.37 % in 286 seconds + 5.52 % in 296 seconds + 5.70 % in 306 seconds + 5.96 % in 316 seconds + 6.13 % in 326 seconds + 6.32 % in 336 seconds + 6.44 % in 346 seconds + 6.62 % in 356 seconds + 6.75 % in 366 seconds + 6.92 % in 376 seconds + 7.06 % in 386 seconds + 7.23 % in 396 seconds + 7.36 % in 406 seconds + 7.51 % in 417 seconds + 7.70 % in 427 seconds + 7.84 % in 437 seconds + 7.97 % in 447 seconds + 8.14 % in 457 seconds + 8.28 % in 467 seconds + 8.40 % in 477 seconds + 8.52 % in 487 seconds + 8.70 % in 497 seconds + 8.83 % in 509 seconds + 8.94 % in 519 seconds + 9.09 % in 529 seconds + 9.24 % in 540 seconds + 9.37 % in 550 seconds + 9.48 % in 560 seconds + 9.61 % in 570 seconds + 9.74 % in 580 seconds + 9.82 % in 590 seconds + 9.87 % in 600 seconds + 9.90 % in 620 seconds + 2.94 % in 1 seconds +26.47 % in 11 seconds +94.12 % in 21 seconds + 2.94 % in 1 seconds +26.47 % in 11 seconds +94.12 % in 21 seconds + 2.94 % in 1 seconds +26.47 % in 11 seconds +94.12 % in 21 seconds + 2.94 % in 1 seconds +26.47 % in 11 seconds +91.18 % in 21 seconds + 2.94 % in 1 seconds +29.41 % in 11 seconds + 2.94 % in 2 seconds +32.35 % in 12 seconds + 2.94 % in 2 seconds +29.41 % in 12 seconds + 2.94 % in 1 seconds +26.47 % in 11 seconds +94.12 % in 21 seconds + 2.94 % in 1 seconds +26.47 % in 11 seconds +91.18 % in 21 seconds + 2.94 % in 2 seconds +32.35 % in 12 seconds + 2.94 % in 1 seconds +29.41 % in 11 seconds + 0.00 % in 8 seconds + 0.01 % in 19 seconds + 0.06 % in 29 seconds + 0.13 % in 39 seconds + 0.22 % in 49 seconds + 0.30 % in 59 seconds + 0.47 % in 69 seconds + 0.54 % in 83 seconds + 0.63 % in 93 seconds + 0.87 % in 103 seconds + 0.96 % in 114 seconds + 1.03 % in 124 seconds + 1.20 % in 134 seconds + 1.35 % in 144 seconds + 1.42 % in 154 seconds + 1.56 % in 164 seconds + 1.68 % in 174 seconds + 1.75 % in 184 seconds + 1.88 % in 194 seconds + 2.09 % in 205 seconds + 2.17 % in 215 seconds + 2.26 % in 226 seconds + 2.37 % in 236 seconds + 2.49 % in 247 seconds + 2.58 % in 257 seconds + 2.65 % in 267 seconds + 2.78 % in 277 seconds + 2.85 % in 287 seconds + 2.98 % in 297 seconds + 3.08 % in 307 seconds + 3.15 % in 317 seconds + 3.27 % in 327 seconds + 3.42 % in 337 seconds + 3.52 % in 348 seconds + 3.63 % in 358 seconds + 3.71 % in 368 seconds + 3.81 % in 378 seconds + 3.90 % in 389 seconds + 4.01 % in 401 seconds + 4.09 % in 411 seconds + 4.22 % in 421 seconds + 4.33 % in 431 seconds + 4.41 % in 441 seconds + 4.57 % in 452 seconds + 4.66 % in 462 seconds + 4.78 % in 472 seconds + 4.91 % in 482 seconds + 4.96 % in 492 seconds + 5.04 % in 502 seconds + 5.13 % in 512 seconds + 5.21 % in 522 seconds + 5.30 % in 532 seconds + 5.38 % in 542 seconds + 5.46 % in 552 seconds + 5.58 % in 564 seconds + 5.69 % in 575 seconds + 5.77 % in 585 seconds + 5.85 % in 595 seconds + 5.97 % in 605 seconds + 6.04 % in 615 seconds + 6.13 % in 625 seconds + 6.23 % in 635 seconds + 6.29 % in 645 seconds + 6.37 % in 655 seconds + 6.44 % in 665 seconds + 6.50 % in 675 seconds + 6.55 % in 686 seconds + 6.61 % in 697 seconds + 6.71 % in 707 seconds + 6.81 % in 717 seconds + 6.91 % in 727 seconds + 6.97 % in 737 seconds + 7.03 % in 747 seconds + 7.13 % in 757 seconds + 7.24 % in 767 seconds + 7.29 % in 777 seconds + 7.36 % in 787 seconds + 7.41 % in 798 seconds + 7.46 % in 808 seconds + 7.52 % in 819 seconds + 7.61 % in 829 seconds + 7.67 % in 839 seconds + 7.77 % in 850 seconds + 7.85 % in 860 seconds + 7.91 % in 871 seconds + 7.97 % in 881 seconds + 8.03 % in 891 seconds + 8.09 % in 901 seconds + 8.17 % in 911 seconds + 8.25 % in 921 seconds + 8.30 % in 932 seconds + 8.37 % in 942 seconds + 8.44 % in 952 seconds + 8.51 % in 962 seconds + 8.58 % in 972 seconds + 8.66 % in 982 seconds + 8.71 % in 992 seconds + 8.77 % in 1002 seconds + 8.82 % in 1012 seconds + 8.91 % in 1022 seconds + 8.97 % in 1033 seconds + 9.03 % in 1043 seconds + 9.08 % in 1053 seconds + 9.16 % in 1063 seconds + 9.20 % in 1073 seconds + 9.24 % in 1083 seconds + 9.27 % in 1093 seconds + 9.27 % in 1104 seconds + 9.31 % in 1114 seconds + 9.32 % in 1124 seconds + 9.33 % in 1155 seconds + 9.34 % in 1179 seconds + 9.35 % in 1216 seconds + 1.49 % in 2 seconds + 5.97 % in 14 seconds +19.40 % in 24 seconds +43.28 % in 34 seconds +68.66 % in 44 seconds +95.52 % in 54 seconds + 1.49 % in 2 seconds + 5.97 % in 14 seconds +19.40 % in 24 seconds +41.79 % in 34 seconds +67.16 % in 44 seconds +94.03 % in 54 seconds + 1.49 % in 2 seconds + 5.97 % in 14 seconds +19.40 % in 24 seconds +43.28 % in 34 seconds +70.15 % in 44 seconds +95.52 % in 54 seconds + 1.49 % in 2 seconds + 5.97 % in 14 seconds +17.91 % in 24 seconds +41.79 % in 34 seconds +67.16 % in 44 seconds +92.54 % in 54 seconds + 1.49 % in 2 seconds + 5.97 % in 14 seconds +19.40 % in 24 seconds +44.78 % in 34 seconds +70.15 % in 44 seconds +95.52 % in 54 seconds + 1.49 % in 2 seconds + 5.97 % in 14 seconds +19.40 % in 24 seconds +41.79 % in 34 seconds +67.16 % in 44 seconds +94.03 % in 54 seconds + 1.49 % in 2 seconds + 5.97 % in 14 seconds +19.40 % in 24 seconds +43.28 % in 34 seconds +68.66 % in 44 seconds +95.52 % in 54 seconds + 1.49 % in 2 seconds + 5.97 % in 14 seconds +19.40 % in 24 seconds +41.79 % in 34 seconds +67.16 % in 44 seconds +94.03 % in 54 seconds + 1.49 % in 3 seconds + 5.97 % in 15 seconds +19.40 % in 25 seconds +43.28 % in 35 seconds +70.15 % in 45 seconds +95.52 % in 55 seconds + 1.49 % in 2 seconds + 5.97 % in 14 seconds +19.40 % in 24 seconds +43.28 % in 34 seconds +68.66 % in 44 seconds +94.03 % in 54 seconds + 0.00 % in 12 seconds + 0.01 % in 25 seconds + 0.02 % in 35 seconds + 0.04 % in 45 seconds + 0.07 % in 60 seconds + 0.13 % in 70 seconds + 0.15 % in 80 seconds + 0.23 % in 90 seconds + 0.28 % in 102 seconds + 0.34 % in 112 seconds + 0.43 % in 122 seconds + 0.46 % in 133 seconds + 0.47 % in 143 seconds + 0.59 % in 153 seconds + 0.67 % in 165 seconds + 0.70 % in 176 seconds + 0.79 % in 187 seconds + 0.86 % in 197 seconds + 0.89 % in 207 seconds + 0.95 % in 217 seconds + 1.04 % in 227 seconds + 1.08 % in 237 seconds + 1.11 % in 247 seconds + 1.22 % in 257 seconds + 1.28 % in 267 seconds + 1.31 % in 277 seconds + 1.38 % in 287 seconds + 1.46 % in 297 seconds + 1.53 % in 307 seconds + 1.57 % in 317 seconds + 1.63 % in 327 seconds + 1.72 % in 339 seconds + 1.76 % in 349 seconds + 1.78 % in 359 seconds + 1.89 % in 369 seconds + 1.95 % in 380 seconds + 1.97 % in 390 seconds + 2.03 % in 400 seconds + 2.14 % in 411 seconds + 2.17 % in 421 seconds + 2.20 % in 431 seconds + 2.26 % in 441 seconds + 2.31 % in 452 seconds + 2.37 % in 462 seconds + 2.42 % in 472 seconds + 2.48 % in 482 seconds + 2.53 % in 492 seconds + 2.56 % in 502 seconds + 2.62 % in 512 seconds + 2.69 % in 522 seconds + 2.71 % in 532 seconds + 2.76 % in 542 seconds + 2.84 % in 552 seconds + 2.89 % in 562 seconds + 2.93 % in 572 seconds + 2.97 % in 584 seconds + 3.04 % in 594 seconds + 3.08 % in 604 seconds + 3.11 % in 614 seconds + 3.19 % in 624 seconds + 3.24 % in 634 seconds + 3.27 % in 644 seconds + 3.33 % in 654 seconds + 3.40 % in 665 seconds + 3.46 % in 675 seconds + 3.49 % in 685 seconds + 3.55 % in 695 seconds + 3.60 % in 705 seconds + 3.61 % in 715 seconds + 3.65 % in 725 seconds + 3.71 % in 735 seconds + 3.75 % in 745 seconds + 3.79 % in 755 seconds + 3.83 % in 765 seconds + 3.89 % in 775 seconds + 3.94 % in 785 seconds + 3.99 % in 795 seconds + 4.04 % in 805 seconds + 4.08 % in 815 seconds + 4.14 % in 825 seconds + 4.19 % in 835 seconds + 4.24 % in 845 seconds + 4.31 % in 855 seconds + 4.36 % in 865 seconds + 4.40 % in 876 seconds + 4.47 % in 886 seconds + 4.52 % in 896 seconds + 4.56 % in 906 seconds + 4.64 % in 916 seconds + 4.68 % in 926 seconds + 4.70 % in 936 seconds + 4.76 % in 946 seconds + 4.81 % in 957 seconds + 4.85 % in 967 seconds + 4.89 % in 977 seconds + 4.92 % in 988 seconds + 4.95 % in 998 seconds + 5.01 % in 1008 seconds + 5.06 % in 1018 seconds + 5.08 % in 1029 seconds + 5.13 % in 1039 seconds + 5.17 % in 1049 seconds + 5.22 % in 1059 seconds + 5.27 % in 1069 seconds + 5.33 % in 1079 seconds + 5.38 % in 1090 seconds + 5.46 % in 1100 seconds + 5.48 % in 1110 seconds + 5.52 % in 1120 seconds + 5.58 % in 1130 seconds + 5.64 % in 1140 seconds + 5.67 % in 1150 seconds + 5.72 % in 1161 seconds + 5.78 % in 1171 seconds + 5.83 % in 1181 seconds + 5.86 % in 1192 seconds + 5.90 % in 1202 seconds + 5.94 % in 1212 seconds + 5.96 % in 1222 seconds + 6.01 % in 1232 seconds + 6.04 % in 1242 seconds + 6.06 % in 1252 seconds 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seconds +19.14 % in 4147 seconds +19.24 % in 4166 seconds +19.33 % in 4181 seconds +19.71 % in 4192 seconds +20.10 % in 4203 seconds +20.48 % in 4214 seconds +20.76 % in 4231 seconds +20.95 % in 4245 seconds +21.14 % in 4266 seconds +21.24 % in 4279 seconds +21.33 % in 4290 seconds diff --git a/pyridazine/cc-pvdz/pyridazine.nofci.out b/pyridazine/cc-pvdz/pyridazine.nofci.out index 35be156..789ec65 100644 --- a/pyridazine/cc-pvdz/pyridazine.nofci.out +++ b/pyridazine/cc-pvdz/pyridazine.nofci.out @@ -4813,3 +4813,7 @@ Iter Energy S^2 Residual ===== ================ =========== =========== 1 -263.4092711096 0.008754 0.173E-02 2 -263.4172711767 0.011025 0.186E-03 + 3 -263.4175093342 0.011205 0.265E-04 + 4 -263.4175536426 0.011365 0.128E-05 + 5 -263.4175578774 0.011394 0.291E-06 + 6 -263.4175584918 0.011402 0.496E-07 diff --git a/pyridazine/cc-pvdz/slurm-490138.out b/pyridazine/cc-pvdz/slurm-490138.out index 73da679..4569302 100644 --- a/pyridazine/cc-pvdz/slurm-490138.out +++ b/pyridazine/cc-pvdz/slurm-490138.out @@ -27862,3 +27862,5993 @@ 4.10 % in 9915 seconds 4.14 % in 10197 seconds 4.19 % in 10479 seconds + 4.24 % in 10723 seconds + 4.29 % in 10772 seconds + 4.34 % in 10808 seconds + 4.38 % in 10818 seconds + 4.43 % in 10828 seconds + 4.48 % in 10844 seconds + 4.57 % in 10859 seconds + 4.67 % in 10873 seconds + 4.72 % in 10941 seconds + 4.76 % in 11008 seconds + 4.81 % in 11074 seconds + 4.86 % in 11144 seconds + 4.91 % in 11216 seconds + 4.95 % in 11286 seconds + 5.00 % in 11302 seconds + 5.10 % in 11314 seconds + 5.19 % in 11326 seconds + 5.24 % in 11343 seconds + 5.29 % in 11411 seconds + 5.34 % in 11478 seconds + 5.38 % in 11547 seconds + 5.43 % in 11615 seconds + 5.48 % in 11637 seconds + 5.57 % in 11648 seconds + 5.67 % in 11690 seconds + 5.72 % in 11755 seconds + 5.76 % in 11822 seconds + 5.81 % in 11883 seconds + 5.86 % in 11914 seconds + 5.91 % in 11942 seconds + 5.96 % in 11957 seconds + 6.00 % in 11986 seconds + 6.05 % in 12020 seconds + 6.10 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28633 seconds +48.31 % in 28646 seconds +48.40 % in 28656 seconds +48.50 % in 28666 seconds +48.59 % in 28677 seconds +48.69 % in 28689 seconds +48.79 % in 28699 seconds +48.93 % in 28714 seconds +49.02 % in 28724 seconds +49.12 % in 28735 seconds +49.21 % in 28746 seconds +49.31 % in 28756 seconds +49.40 % in 28767 seconds +49.50 % in 28780 seconds +49.60 % in 28791 seconds +49.69 % in 28802 seconds +49.79 % in 28813 seconds +49.88 % in 28824 seconds +49.98 % in 28834 seconds +50.07 % in 28844 seconds +50.17 % in 28874 seconds +50.21 % in 28899 seconds +50.26 % in 28925 seconds +50.31 % in 28956 seconds +50.36 % in 28992 seconds +50.40 % in 29019 seconds +50.45 % in 29051 seconds +50.50 % in 29089 seconds +50.55 % in 29134 seconds +50.60 % in 29175 seconds +50.64 % in 29199 seconds +50.74 % in 29211 seconds +50.83 % in 29225 seconds +50.93 % in 29237 seconds +51.07 % in 29252 seconds diff --git a/pyridine/cc-pvdz/pyridine.nofci.out b/pyridine/cc-pvdz/pyridine.nofci.out index 4eaa5b0..862ae76 100644 --- a/pyridine/cc-pvdz/pyridine.nofci.out +++ b/pyridine/cc-pvdz/pyridine.nofci.out @@ -4523,3 +4523,302 @@ Iter Energy S^2 Residual 4 -247.4305946678 0.008573 0.375E-06 5 -247.4305958630 0.008581 0.771E-07 6 -247.4305960228 0.008583 0.149E-07 + 7 -247.4305960598 0.008583 0.243E-08 + 8 -247.4305960671 0.008583 0.365E-09 + 9 -247.4305960682 0.008582 0.655E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 64.368019 GB ] [ VIRT MEM : 82.812374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202266.535359 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.305748 GB ] [ VIRT MEM : 34.372414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202270.386897 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -247.4305960681592 +* S^2 of state 1 0.8582463534178231E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.973087 GB ] [ VIRT MEM : 27.964550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202835.540434 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41920905 + +.. >>>>> [ RES MEM : 23.973087 GB ] [ VIRT MEM : 27.964550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202835.631411 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41920905 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -247.4305960681592 + +.. >>>>> [ RES MEM : 31.475700 GB ] [ VIRT MEM : 35.469284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202875.905762 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41920905 + +.. >>>>> [ RES MEM : 31.475700 GB ] [ VIRT MEM : 35.469284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202875.992466 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41920905 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 43794867 +* Number of fragmented tasks 30584 +* Number of threads for PT2 72 +* Memory (Gb) 40.93880061563105 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5586297603 0.546E-03 0.7292764004 0.0236196817 4389.1354 + 4 -247.5589902253 0.641E-03 0.7325159728 0.0236872809 5351.6660 + 5 -247.5596806091 0.883E-03 0.7381315740 0.0237452184 6339.8304 + 6 -247.5596941406 0.711E-03 0.7381655556 0.0237534907 7309.2171 + 7 -247.5614723833 0.195E-02 0.7489856696 0.0240561722 8163.3339 + 8 -247.5613675199 0.163E-02 0.7466181110 0.0241054312 9128.3169 + 9 -247.5611913463 0.144E-02 0.7468216827 0.0240306184 10082.9615 + 10 -247.5610878467 0.129E-02 0.7485879647 0.0239421998 10406.9413 + 11 -247.5620144614 0.154E-02 0.7537893792 0.0241157074 10844.5085 + 12 -247.5618670496 0.141E-02 0.7520904363 0.0241132475 11670.8877 + 13 -247.5615175387 0.135E-02 0.7505506709 0.0240388871 12291.5543 + 14 -247.5616063318 0.125E-02 0.7505080237 0.0240650667 13216.5174 + 15 -247.5616929769 0.116E-02 0.7504174517 0.0241004010 14098.9512 + 16 -247.5616739769 0.109E-02 0.7503636001 0.0240900059 14269.6920 + 17 -247.5618184277 0.103E-02 0.7517680866 0.0240994390 14699.6766 + 18 -247.5618374335 0.958E-03 0.7515982430 0.0241080690 15331.4329 + 19 -247.5618221456 0.906E-03 0.7519267152 0.0240996007 16280.6349 + 20 -247.5617440434 0.862E-03 0.7514629127 0.0240882708 17261.7718 + 22 -247.5619910566 0.854E-03 0.7523452738 0.0241474055 17932.7355 + 23 -247.5619871484 0.815E-03 0.7526066068 0.0241433579 18378.6370 + 24 -247.5621054843 0.703E-03 0.7535648557 0.0241588119 18929.8641 + 25 -247.5621421558 0.675E-03 0.7530996013 0.0241834792 19402.4675 + 26 -247.5624203077 0.706E-03 0.7546648438 0.0242399907 19627.3955 + 27 -247.5625605809 0.694E-03 0.7552712876 0.0242689995 20450.5115 + 28 -247.5628968512 0.750E-03 0.7573592863 0.0243247670 21225.7532 + 29 -247.5628845662 0.723E-03 0.7571971258 0.0243270380 22014.3574 + 30 -247.5628713696 0.699E-03 0.7571308950 0.0243226002 22889.9152 + 31 -247.5627154208 0.694E-03 0.7562426881 0.0242970584 23209.2840 + 32 -247.5627538358 0.673E-03 0.7562329732 0.0243118579 23974.6536 + 33 -247.5627382698 0.641E-03 0.7558678073 0.0243198383 24508.4838 + 34 -247.5628085184 0.625E-03 0.7562048515 0.0243342038 25265.4497 + 35 -247.5627682126 0.608E-03 0.7558327992 0.0243307928 25660.0968 + 36 -247.5628282899 0.594E-03 0.7561268007 0.0243450537 26019.4350 + 37 -247.5629388448 0.582E-03 0.7568537766 0.0243589434 26273.9060 + 38 -247.5631068098 0.591E-03 0.7578399756 0.0243867817 26398.0544 + 39 -247.5631900918 0.582E-03 0.7583256929 0.0244013382 26739.9329 + 40 -247.5630931661 0.575E-03 0.7579362324 0.0243770830 27233.2080 + 41 -247.5629442182 0.581E-03 0.7570232008 0.0243537744 28026.6429 + 42 -247.5630339128 0.574E-03 0.7576709307 0.0243648420 28725.4486 + 43 -247.5630155684 0.560E-03 0.7575465312 0.0243640513 29534.4518 + 44 -247.5630434037 0.546E-03 0.7580536807 0.0243574533 29604.1859 + 45 -247.5630626416 0.534E-03 0.7582401449 0.0243591409 30044.5752 + 46 -247.5629446400 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0.308E-03 0.7567174081 0.0243212682 51614.9011 + 127 -247.5628241879 0.306E-03 0.7567564670 0.0243223451 51819.1479 + 128 -247.5628218369 0.303E-03 0.7566756992 0.0243240547 52042.8666 + 129 -247.5627818494 0.304E-03 0.7565107133 0.0243153350 52296.3021 + 131 -247.5627482584 0.300E-03 0.7563176103 0.0243094832 52439.7238 + 132 -247.5627173930 0.299E-03 0.7560497466 0.0243064842 52677.2529 + 133 -247.5627209923 0.301E-03 0.7561718530 0.0243043018 52836.3211 + 134 -247.5627297896 0.299E-03 0.7561510697 0.0243078732 52895.4132 + 135 -247.5627510327 0.297E-03 0.7563433558 0.0243098834 53127.9953 + 136 -247.5627286404 0.296E-03 0.7561087171 0.0243084028 53257.9032 + 137 -247.5627301129 0.294E-03 0.7561135117 0.0243088647 53661.2827 + 138 -247.5626858579 0.295E-03 0.7558555419 0.0243012298 53926.0246 + 139 -247.5627112909 0.294E-03 0.7559622430 0.0243067333 54162.8763 + 140 -247.5627401589 0.293E-03 0.7561445545 0.0243111128 54373.8699 + 142 -247.5627171268 0.289E-03 0.7559228735 0.0243093857 54495.9761 + 143 -247.5627357075 0.288E-03 0.7561031007 0.0243113118 54868.2718 + 144 -247.5627604998 0.287E-03 0.7562320840 0.0243162020 55154.6479 + 145 -247.5627308347 0.283E-03 0.7560397346 0.0243115347 55299.5910 + 146 -247.5627089043 0.282E-03 0.7559365673 0.0243069444 55396.0120 + 147 -247.5627278471 0.281E-03 0.7560660487 0.0243101671 55626.6797 + 148 -247.5627377964 0.279E-03 0.7561229798 0.0243116774 55741.6969 + 149 -247.5627058731 0.279E-03 0.7559395748 0.0243058776 55948.5282 + 150 -247.5627064398 0.277E-03 0.7559322736 0.0243062753 56177.4059 + 151 -247.5627275445 0.276E-03 0.7560297233 0.0243108911 56268.7179 + 152 -247.5627374953 0.274E-03 0.7561624595 0.0243111414 56625.5570 + 153 -247.5627116311 0.274E-03 0.7559915567 0.0243072092 56910.8234 + 154 -247.5627044878 0.272E-03 0.7559416236 0.0243064011 57205.1211 + 155 -247.5627340111 0.267E-03 0.7561353505 0.0243105969 57445.7699 + 156 -247.5627515213 0.266E-03 0.7561979089 0.0243145285 57573.1029 + 157 -247.5627537739 0.264E-03 0.7562084801 0.0243148738 57770.8781 + 158 -247.5627788798 0.264E-03 0.7563502115 0.0243190923 57921.9692 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 31.405190 GB ] [ VIRT MEM : 35.733288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261114.684991 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41920905 + +.. >>>>> [ RES MEM : 31.405190 GB ] [ VIRT MEM : 35.733288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261114.772643 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41920905 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8471861455161166 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.43059607 +# PT2 -0.13218281 0.00026402 +# rPT2 -0.12904456 0.00025775 +# +# E+PT2 -247.56277888 0.00026402 +# E+rPT2 -247.55964063 0.00025775 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 8.582463534178231E-003 + E = -247.430596068159 + Variance = 0.756350211463320 + PT norm = 0.155945799394113 + PT2 = -0.132182811638782 + rPT2 = -0.129044564946748 + E+PT2 = -247.562778879798 +/- 2.640165295986240E-004 + E+rPT2 = -247.559640633106 +/- 2.577483242973227E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.846778462174 + Vee = 287.739513876080 + Vecp = 0.000000000000000E+000 + T = 247.154691166040 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1322 -247.60487729 + -0.1344 -247.59288270 + -0.1359 -247.58812169 + -0.1375 -247.58443109 + -0.1387 -247.58498828 + -0.1421 -247.58651963 + -0.1485 -247.60168478 + =========== =================== + +* Number of unique beta determinants 4556106 +* Number of unique alpha determinants 4632008 + +.. >>>>> [ RES MEM : 46.854202 GB ] [ VIRT MEM : 58.601643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 300730.847818 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 72 +* Memory(Gb) 124.9337951280177 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.4305960684 0.008582 0.173E-02 diff --git a/pyridine/cc-pvdz/slurm-490268.out b/pyridine/cc-pvdz/slurm-490268.out index be53529..334e4e6 100644 --- a/pyridine/cc-pvdz/slurm-490268.out +++ b/pyridine/cc-pvdz/slurm-490268.out @@ -18391,3 +18391,9473 @@ 2.86 % in 704 seconds 2.95 % in 828 seconds 3.05 % in 951 seconds + 3.14 % in 1074 seconds + 3.24 % in 1197 seconds + 3.33 % in 1321 seconds + 3.43 % in 1445 seconds + 3.52 % in 1568 seconds + 3.62 % in 1691 seconds + 3.71 % in 1815 seconds + 3.81 % in 1937 seconds + 3.90 % in 2061 seconds + 4.00 % in 2178 seconds + 4.10 % in 2304 seconds + 4.19 % in 2427 seconds + 4.29 % in 2545 seconds + 4.38 % in 2593 seconds + 4.48 % in 2603 seconds + 4.67 % in 2615 seconds + 4.86 % in 2653 seconds + 4.95 % in 2688 seconds + 5.05 % in 2723 seconds + 5.14 % in 2742 seconds + 5.43 % in 2775 seconds + 5.52 % in 2807 seconds + 5.62 % in 2817 seconds + 5.81 % in 2845 seconds + 5.90 % in 2875 seconds + 6.00 % in 2891 seconds + 6.10 % in 2905 seconds + 6.19 % in 2922 seconds + 6.29 % in 2941 seconds + 6.38 % in 2966 seconds + 6.48 % in 2988 seconds + 6.57 % in 3012 seconds + 6.67 % in 3022 seconds + 6.95 % in 3055 seconds + 7.05 % in 3087 seconds + 7.24 % in 3097 seconds + 7.43 % in 3119 seconds + 7.52 % in 3152 seconds + 7.62 % in 3184 seconds + 7.71 % in 3195 seconds + 7.90 % in 3227 seconds + 8.00 % in 3246 seconds + 8.10 % in 3258 seconds + 8.19 % in 3276 seconds + 8.29 % in 3296 seconds + 8.38 % in 3318 seconds + 8.48 % in 3340 seconds + 8.57 % in 3359 seconds + 8.76 % in 3372 seconds + 8.95 % in 3382 seconds + 9.33 % in 3419 seconds + 9.43 % in 3440 seconds + 9.62 % in 3457 seconds + 9.71 % in 3486 seconds + 9.90 % in 3506 seconds +10.00 % in 3528 seconds +10.10 % in 3540 seconds +10.19 % in 3554 seconds +10.29 % in 3573 seconds +10.38 % in 3593 seconds +10.48 % in 3617 seconds +10.57 % in 3627 seconds +10.86 % in 3640 seconds +11.14 % in 3656 seconds +11.24 % in 3668 seconds +11.33 % in 3678 seconds +11.43 % in 3697 seconds +11.62 % in 3716 seconds +11.71 % in 3743 seconds +11.81 % in 3763 seconds +11.90 % in 3776 seconds +12.00 % in 3793 seconds +12.10 % in 3810 seconds +12.19 % in 3832 seconds +12.29 % in 3853 seconds +12.38 % in 3873 seconds +12.48 % in 3895 seconds +12.57 % in 3917 seconds +12.86 % in 3927 seconds +13.14 % in 3937 seconds +13.52 % in 3954 seconds +13.62 % in 3964 seconds +13.71 % in 3975 seconds +13.90 % in 3999 seconds +14.00 % in 4020 seconds +14.10 % in 4033 seconds +14.19 % in 4043 seconds +14.29 % in 4063 seconds +14.38 % in 4080 seconds +14.48 % in 4099 seconds +14.57 % in 4117 seconds +14.67 % in 4137 seconds +14.76 % in 4157 seconds +14.86 % in 4178 seconds +14.95 % in 4200 seconds +15.05 % in 4214 seconds +15.33 % in 4224 seconds +15.62 % in 4234 seconds +16.00 % in 4245 seconds +16.29 % in 4260 seconds +16.48 % in 4277 seconds +16.57 % in 4293 seconds +16.67 % in 4308 seconds +16.76 % in 4325 seconds +16.86 % in 4335 seconds +16.95 % in 4359 seconds +17.05 % in 4374 seconds +17.14 % in 4393 seconds +17.24 % in 4411 seconds +17.33 % in 4431 seconds +17.43 % in 4451 seconds +17.52 % in 4472 seconds +17.71 % in 4484 seconds +18.10 % in 4496 seconds +18.48 % in 4508 seconds +18.86 % in 4519 seconds +19.05 % in 4540 seconds +19.24 % in 4563 seconds +19.43 % in 4587 seconds +19.52 % in 4602 seconds +19.62 % in 4624 seconds +19.71 % in 4642 seconds +19.81 % in 4660 seconds +19.90 % in 4678 seconds +20.00 % in 4698 seconds +20.10 % in 4716 seconds +20.19 % in 4739 seconds +20.29 % in 4753 seconds +20.57 % in 4763 seconds +20.95 % in 4775 seconds +21.33 % in 4786 seconds +21.71 % in 4797 seconds +21.90 % in 4812 seconds +22.00 % in 4824 seconds +22.10 % in 4834 seconds +22.19 % in 4847 seconds +22.29 % in 4857 seconds +22.38 % in 4869 seconds +22.48 % in 4885 seconds +22.57 % in 4908 seconds +22.67 % in 4925 seconds +22.76 % in 4940 seconds +22.86 % in 4958 seconds +22.95 % in 4979 seconds +23.05 % in 5000 seconds +23.14 % in 5021 seconds +23.24 % in 5033 seconds +23.52 % in 5043 seconds +23.90 % in 5054 seconds +24.29 % in 5065 seconds +24.67 % in 5077 seconds +24.95 % in 5095 seconds +25.05 % in 5105 seconds +25.24 % in 5127 seconds +25.33 % in 5140 seconds +25.43 % in 5150 seconds +25.52 % in 5167 seconds +25.62 % in 5182 seconds +25.71 % in 5200 seconds +25.81 % in 5217 seconds +25.90 % in 5238 seconds +26.00 % in 5257 seconds +26.10 % in 5277 seconds +26.19 % in 5300 seconds +26.29 % in 5311 seconds +26.57 % in 5321 seconds +26.95 % in 5332 seconds +27.33 % in 5343 seconds +27.71 % in 5354 seconds +28.00 % in 5367 seconds +28.10 % in 5377 seconds +28.29 % in 5400 seconds +28.38 % in 5416 seconds +28.48 % in 5427 seconds +28.57 % in 5440 seconds +28.67 % in 5457 seconds +28.76 % in 5482 seconds +28.86 % in 5501 seconds +28.95 % in 5522 seconds +29.05 % in 5542 seconds +29.14 % in 5563 seconds +29.33 % in 5574 seconds +29.71 % in 5585 seconds +30.10 % in 5596 seconds +30.48 % in 5608 seconds +30.86 % in 5620 seconds +31.05 % in 5635 seconds +31.14 % in 5646 seconds +31.24 % in 5659 seconds +31.33 % in 5672 seconds +31.43 % in 5682 seconds +31.52 % in 5704 seconds +31.62 % in 5719 seconds +31.71 % in 5738 seconds +31.81 % in 5757 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seconds +80.51 % in 34968 seconds +80.56 % in 35006 seconds +80.61 % in 35031 seconds +80.66 % in 35064 seconds +80.71 % in 35097 seconds +80.75 % in 35137 seconds +80.80 % in 35172 seconds +80.90 % in 35186 seconds +80.99 % in 35197 seconds +81.13 % in 35210 seconds +81.28 % in 35220 seconds +81.32 % in 35230 seconds +81.47 % in 35244 seconds +81.61 % in 35258 seconds +81.75 % in 35272 seconds +81.85 % in 35283 seconds +81.94 % in 35293 seconds +82.04 % in 35305 seconds +82.13 % in 35317 seconds +82.23 % in 35328 seconds +82.32 % in 35340 seconds +82.42 % in 35369 seconds +82.47 % in 35395 seconds +82.52 % in 35428 seconds +82.56 % in 35461 seconds +82.61 % in 35499 seconds +82.66 % in 35543 seconds +82.71 % in 35557 seconds +82.80 % in 35570 seconds +82.90 % in 35580 seconds +83.04 % in 35594 seconds +83.13 % in 35604 seconds +83.23 % in 35614 seconds +83.33 % in 35624 seconds +83.47 % in 35638 seconds +83.56 % in 35649 seconds +83.66 % in 35660 seconds +83.75 % in 35672 seconds 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36369 seconds +87.23 % in 36381 seconds +87.28 % in 36394 seconds +87.33 % in 36424 seconds +87.37 % in 36460 seconds +87.42 % in 36499 seconds +87.47 % in 36542 seconds +87.52 % in 36577 seconds +87.61 % in 36589 seconds +87.71 % in 36599 seconds +87.85 % in 36612 seconds +87.99 % in 36626 seconds +88.14 % in 36640 seconds +88.23 % in 36650 seconds +88.33 % in 36661 seconds +88.42 % in 36672 seconds +88.57 % in 36687 seconds +88.66 % in 36698 seconds +88.76 % in 36708 seconds +88.85 % in 36720 seconds +88.95 % in 36732 seconds +88.99 % in 36758 seconds +89.04 % in 36795 seconds +89.09 % in 36831 seconds +89.14 % in 36871 seconds +89.19 % in 36904 seconds +89.28 % in 36916 seconds +89.38 % in 36926 seconds +89.52 % in 36939 seconds +89.66 % in 36954 seconds +89.76 % in 36964 seconds +89.90 % in 36978 seconds +90.00 % in 36988 seconds +90.09 % in 36998 seconds +90.19 % in 37009 seconds +90.28 % in 37019 seconds +90.38 % in 37031 seconds +90.47 % in 37043 seconds +90.57 % in 37055 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seconds + 0.52 % in 440 seconds + 0.57 % in 478 seconds + 0.62 % in 518 seconds + 0.67 % in 556 seconds + 0.71 % in 589 seconds + 0.76 % in 624 seconds + 0.81 % in 660 seconds + 0.86 % in 702 seconds + 0.91 % in 739 seconds + 0.95 % in 772 seconds + 1.00 % in 804 seconds + 1.05 % in 840 seconds + 1.10 % in 875 seconds + 1.14 % in 921 seconds + 1.19 % in 954 seconds + 1.24 % in 987 seconds + 1.29 % in 1024 seconds + 1.33 % in 1062 seconds + 1.38 % in 1103 seconds + 1.43 % in 1149 seconds + 1.48 % in 1187 seconds + 1.52 % in 1224 seconds + 1.57 % in 1260 seconds + 1.62 % in 1299 seconds + 1.67 % in 1342 seconds + 1.72 % in 1382 seconds + 1.76 % in 1417 seconds + 1.81 % in 1453 seconds + 1.86 % in 1494 seconds + 1.91 % in 1536 seconds + 1.95 % in 1572 seconds + 2.00 % in 1608 seconds + 2.05 % in 1647 seconds + 2.10 % in 1687 seconds + 2.14 % in 1723 seconds + 2.19 % in 1765 seconds + 2.24 % in 1805 seconds + 2.29 % in 1841 seconds + 2.33 % in 1880 seconds + 2.38 % in 1917 seconds + 2.43 % in 1956 seconds + 2.48 % in 1993 seconds + 2.53 % in 2028 seconds + 2.57 % in 2065 seconds + 2.62 % in 2099 seconds + 2.67 % in 2139 seconds + 2.72 % in 2171 seconds + 2.76 % in 2410 seconds + 2.81 % in 2696 seconds + 2.86 % in 2971 seconds + 2.91 % in 3254 seconds + 2.95 % in 3534 seconds + 3.00 % in 3810 seconds + 3.05 % in 4085 seconds + 3.10 % in 4362 seconds + 3.14 % in 4640 seconds + 3.19 % in 4913 seconds + 3.24 % in 5186 seconds + 3.29 % in 5462 seconds + 3.33 % in 5737 seconds + 3.38 % in 6024 seconds + 3.43 % in 6303 seconds + 3.48 % in 6577 seconds + 3.53 % in 6856 seconds + 3.57 % in 7135 seconds + 3.62 % in 7409 seconds + 3.67 % in 7691 seconds + 3.72 % in 7980 seconds + 3.76 % in 8259 seconds + 3.81 % in 8545 seconds + 3.86 % in 8826 seconds + 3.91 % in 9102 seconds + 3.95 % in 9381 seconds + 4.00 % in 9654 seconds + 4.05 % in 9934 seconds + 4.10 % in 10212 seconds + 4.14 % in 10439 seconds + 4.19 % in 10482 seconds + 4.24 % in 10517 seconds + 4.29 % in 10527 seconds + 4.34 % in 10537 seconds + 4.38 % in 10552 seconds + 4.48 % in 10567 seconds + 4.57 % in 10581 seconds + 4.62 % in 10636 seconds + 4.67 % in 10704 seconds + 4.72 % in 10769 seconds + 4.76 % in 10836 seconds + 4.81 % in 10901 seconds + 4.86 % in 10969 seconds + 4.91 % in 11002 seconds + 5.00 % in 11014 seconds + 5.10 % in 11024 seconds + 5.15 % in 11057 seconds + 5.19 % in 11124 seconds + 5.24 % in 11188 seconds + 5.29 % in 11253 seconds + 5.34 % in 11283 seconds + 5.48 % in 11297 seconds + 5.53 % in 11347 seconds + 5.57 % in 11411 seconds + 5.62 % in 11469 seconds + 5.67 % in 11509 seconds + 5.72 % in 11536 seconds + 5.76 % in 11564 seconds + 5.81 % in 11589 seconds + 5.86 % in 11628 seconds + 5.91 % in 11663 seconds + 5.96 % in 11699 seconds + 6.00 % in 11740 seconds + 6.05 % in 11782 seconds + 6.10 % in 11822 seconds + 6.15 % in 11877 seconds + 6.19 % in 11921 seconds + 6.24 % in 11974 seconds + 6.29 % in 12023 seconds + 6.34 % in 12070 seconds + 6.43 % in 12085 seconds + 6.53 % in 12095 seconds + 6.62 % in 12141 seconds + 6.67 % in 12204 seconds diff --git a/pyrimidine/cc-pvdz/pyrimidine.nofci.out b/pyrimidine/cc-pvdz/pyrimidine.nofci.out index 11e30e2..9381cb4 100644 --- a/pyrimidine/cc-pvdz/pyrimidine.nofci.out +++ b/pyrimidine/cc-pvdz/pyrimidine.nofci.out @@ -4725,3 +4725,153 @@ Iter Energy S^2 Residual 120 -263.5807600499 0.349E-03 0.7973025993 0.0242194360 46502.5151 121 -263.5807816050 0.347E-03 0.7974836844 0.0242216405 46687.8584 122 -263.5807602814 0.345E-03 0.7974449945 0.0242162976 46779.9650 + 123 -263.5807528638 0.342E-03 0.7973295309 0.0242169462 47151.3900 + 124 -263.5807463631 0.339E-03 0.7973240050 0.0242149009 47576.3580 + 125 -263.5807441447 0.337E-03 0.7971834824 0.0242175227 47857.6630 + 126 -263.5807561369 0.334E-03 0.7972871244 0.0242184129 48256.2769 + 127 -263.5807579767 0.332E-03 0.7972825016 0.0242191028 48439.2471 + 128 -263.5807742161 0.329E-03 0.7973570970 0.0242220368 48689.6129 + 129 -263.5807670730 0.327E-03 0.7973123190 0.0242213026 48949.0119 + 131 -263.5806901343 0.330E-03 0.7968016097 0.0242100966 49127.9639 + 132 -263.5807428313 0.332E-03 0.7971570430 0.0242178140 49379.2441 + 134 -263.5807233153 0.328E-03 0.7970826158 0.0242136088 49603.7899 + 135 -263.5807586030 0.328E-03 0.7972422097 0.0242209198 49713.0790 + 136 -263.5807197754 0.327E-03 0.7969939528 0.0242146349 49926.6558 + 137 -263.5807404975 0.326E-03 0.7970607791 0.0242192537 50270.7281 + 138 -263.5807423286 0.323E-03 0.7971409865 0.0242182001 50522.3572 + 139 -263.5807158010 0.322E-03 0.7969903293 0.0242134501 50804.3219 + 140 -263.5807023968 0.313E-03 0.7969198929 0.0242107538 50842.9509 + 142 -263.5807095902 0.310E-03 0.7969578872 0.0242116301 50938.0176 + 143 -263.5807059418 0.308E-03 0.7969191421 0.0242115188 51225.9319 + 144 -263.5806957756 0.306E-03 0.7968339055 0.0242105482 51411.9633 + 145 -263.5806766251 0.304E-03 0.7967222301 0.0242067907 51660.8660 + 146 -263.5806805855 0.302E-03 0.7967061796 0.0242082235 51743.7679 + 147 -263.5806933024 0.300E-03 0.7967570244 0.0242108481 51943.8823 + 148 -263.5806724653 0.299E-03 0.7966231220 0.0242071894 52220.7915 + 149 -263.5806645034 0.297E-03 0.7966485383 0.0242044423 52340.1750 + 150 -263.5806044185 0.300E-03 0.7961928465 0.0241970662 52504.5769 + 151 -263.5805951977 0.298E-03 0.7961482184 0.0241951404 52572.7560 + 152 -263.5805786254 0.297E-03 0.7961085082 0.0241905593 52885.9028 + 153 -263.5805977395 0.295E-03 0.7961335119 0.0241959172 53130.6179 + 154 -263.5805662306 0.295E-03 0.7959054458 0.0241918296 53369.2560 + 155 -263.5805422551 0.294E-03 0.7957332870 0.0241884299 53658.4701 + 156 -263.5805817744 0.295E-03 0.7959710070 0.0241948616 53784.0161 + 157 -263.5805997027 0.294E-03 0.7960857224 0.0241977821 53928.6678 + 158 -263.5805982565 0.292E-03 0.7960655445 0.0241977381 54152.4589 + 159 -263.5806139326 0.290E-03 0.7961594604 0.0242001116 54330.8030 + 160 -263.5806651389 0.285E-03 0.7965250445 0.0242073254 54565.5919 + 161 -263.5806560966 0.283E-03 0.7963967397 0.0242075059 54814.2348 + 163 -263.5806372919 0.281E-03 0.7963348687 0.0242030843 55072.7148 + 165 -263.5806445590 0.277E-03 0.7963782797 0.0242039920 55259.3153 + 166 -263.5806241783 0.276E-03 0.7962627575 0.0242001016 55433.6029 + 167 -263.5806286374 0.275E-03 0.7962543337 0.0242022271 55557.6448 + 168 -263.5806013049 0.275E-03 0.7961135368 0.0241973403 55690.3790 + 169 -263.5805838092 0.273E-03 0.7960577574 0.0241933944 55846.3671 + 170 -263.5805909273 0.272E-03 0.7960800728 0.0241951680 56063.3729 + 171 -263.5805841655 0.270E-03 0.7960556197 0.0241937432 56246.9779 + 172 -263.5805514501 0.271E-03 0.7958417044 0.0241883139 56513.1869 + 173 -263.5806249460 0.268E-03 0.7962762249 0.0242008568 56682.4567 + 174 -263.5806015761 0.267E-03 0.7960850239 0.0241985744 56794.0179 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 31.331238 GB ] [ VIRT MEM : 35.931080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255009.003246 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41916380 + +.. >>>>> [ RES MEM : 31.331238 GB ] [ VIRT MEM : 35.931080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255009.091631 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41916380 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8471496401889480 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.44538165 +# PT2 -0.13521992 0.00026722 +# rPT2 -0.13202510 0.00026091 +# +# E+PT2 -263.58060158 0.00026722 +# E+rPT2 -263.57740676 0.00026091 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 8.647023235895541E-003 + E = -263.445381653345 + Variance = 0.796085023865179 + PT norm = 0.155558909877652 + PT2 = -0.135219922798416 + rPT2 = -0.132025103503042 + E+PT2 = -263.580601576144 +/- 2.672230613840836E-004 + E+rPT2 = -263.577406756848 +/- 2.609094252348346E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.54287270855 + Vee = 296.722884774046 + Vecp = 0.000000000000000E+000 + T = 263.123066059706 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1352 -263.62696943 + -0.1375 -263.61267950 + -0.1386 -263.61645084 + -0.1402 -263.61432572 + -0.1414 -263.61429940 + -0.1446 -263.61473156 + -0.1519 -263.61396071 + =========== =================== + +* Number of unique beta determinants 4556957 +* Number of unique alpha determinants 4607649 + +.. >>>>> [ RES MEM : 46.115498 GB ] [ VIRT MEM : 58.053070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 296220.637240 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 72 +* Memory(Gb) 124.8618348613381 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4453816537 0.008647 0.178E-02 + 2 -263.4537690981 0.011079 0.199E-03 + 3 -263.4540177634 0.011259 0.265E-04 diff --git a/pyrimidine/cc-pvdz/slurm-490240.out b/pyrimidine/cc-pvdz/slurm-490240.out index c225fb9..3164687 100644 --- a/pyrimidine/cc-pvdz/slurm-490240.out +++ b/pyrimidine/cc-pvdz/slurm-490240.out @@ -22868,3 +22868,6338 @@ 2.17 % in 47004 seconds 2.17 % in 47028 seconds 2.17 % in 47042 seconds + 2.17 % in 47057 seconds + 2.17 % in 47069 seconds + 2.17 % in 47080 seconds + 2.17 % in 47090 seconds + 2.17 % in 47100 seconds + 2.18 % in 47110 seconds + 2.18 % in 47120 seconds + 2.18 % in 47130 seconds + 2.18 % in 47140 seconds + 2.18 % in 47150 seconds + 2.18 % in 47160 seconds + 2.18 % in 47170 seconds + 2.18 % in 47180 seconds + 2.18 % in 47190 seconds + 2.18 % in 47200 seconds + 2.18 % in 47210 seconds + 2.18 % in 47220 seconds + 2.18 % in 47230 seconds + 2.18 % in 47240 seconds + 2.18 % in 47250 seconds + 2.18 % in 47260 seconds + 2.18 % in 47270 seconds + 2.18 % in 47280 seconds + 2.18 % in 47290 seconds + 2.19 % in 47300 seconds + 2.19 % in 47310 seconds + 2.19 % in 47320 seconds + 2.19 % in 47335 seconds + 2.19 % in 47345 seconds + 2.19 % in 47355 seconds + 2.19 % in 47365 seconds + 2.19 % in 47375 seconds + 2.19 % in 47385 seconds + 2.19 % in 47395 seconds + 2.19 % in 47405 seconds + 2.19 % in 47417 seconds + 2.19 % in 47465 seconds + 2.19 % in 47475 seconds + 2.19 % in 47489 seconds + 2.19 % in 47501 seconds + 2.19 % in 47511 seconds + 2.19 % in 47521 seconds + 2.19 % in 47531 seconds + 2.20 % in 47541 seconds + 2.20 % in 47551 seconds + 2.20 % in 47561 seconds + 2.20 % in 47571 seconds + 2.20 % in 47581 seconds + 2.20 % in 47591 seconds + 2.20 % in 47601 seconds + 2.20 % in 47611 seconds + 2.20 % in 47621 seconds + 2.20 % in 47631 seconds + 2.20 % in 47641 seconds + 2.20 % in 47651 seconds + 2.20 % in 47661 seconds + 2.20 % in 47672 seconds + 2.20 % in 47682 seconds + 2.20 % in 47692 seconds + 2.20 % in 47703 seconds + 2.20 % in 47740 seconds + 2.20 % in 47768 seconds + 2.20 % in 47786 seconds + 2.20 % in 47797 seconds + 2.20 % in 47810 seconds + 2.21 % in 47821 seconds + 2.21 % in 47833 seconds + 2.21 % in 47843 seconds + 2.21 % in 47853 seconds + 2.21 % in 47863 seconds + 2.21 % in 47873 seconds + 2.21 % in 47883 seconds + 2.21 % in 47893 seconds + 2.21 % in 47903 seconds + 2.21 % in 47913 seconds + 2.21 % in 47923 seconds + 2.21 % in 47933 seconds + 2.21 % in 47943 seconds + 2.21 % in 47953 seconds + 2.21 % in 47965 seconds + 2.21 % in 47975 seconds + 2.21 % in 47985 seconds + 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