diff --git a/cyclopentadiene/cc-pvdz/cyclopentadiene.nofci.out b/cyclopentadiene/cc-pvdz/cyclopentadiene.nofci.out index 7b3678a..ccaefc0 100644 --- a/cyclopentadiene/cc-pvdz/cyclopentadiene.nofci.out +++ b/cyclopentadiene/cc-pvdz/cyclopentadiene.nofci.out @@ -4275,3 +4275,270 @@ Iter Energy S^2 Residual 5 -193.4249097242 0.010599 0.431E-07 6 -193.4249098274 0.010568 0.124E-07 7 -193.4249098653 0.010547 0.418E-08 + 8 -193.4249098738 0.010543 0.771E-09 + 9 -193.4249098758 0.010542 0.131E-09 + 10 -193.4249098761 0.010543 0.204E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 35.164505 GB ] [ VIRT MEM : 45.918667 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53916.706238 s ] [ CPU TIME: 3754692.817958 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.695953 GB ] [ VIRT MEM : 21.697456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53918.692584 s ] [ CPU TIME: 3754700.226620 s ] <<<<< .. + +* Energy of state 1 -193.4249098761376 +* S^2 of state 1 0.1054280912104339E-01 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.245102 GB ] [ VIRT MEM : 18.348869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54192.178790 s ] [ CPU TIME: 3758320.068512 s ] <<<<< .. + +* Number of generators 20959243 + +.. >>>>> [ RES MEM : 14.245102 GB ] [ VIRT MEM : 18.348869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54192.224567 s ] [ CPU TIME: 3758323.356021 s ] <<<<< .. + +* Number of selectors 20959243 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -193.4249098761376 + +.. >>>>> [ RES MEM : 17.841476 GB ] [ VIRT MEM : 21.946369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54211.222256 s ] [ CPU TIME: 3759227.884072 s ] <<<<< .. + +* Number of generators 20959243 + +.. >>>>> [ RES MEM : 17.841476 GB ] [ VIRT MEM : 21.946369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54211.265972 s ] [ CPU TIME: 3759227.927623 s ] <<<<< .. + +* Number of selectors 20959243 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* Number of tasks 21890985 +* Number of fragmented tasks 19462 +* Number of threads for PT2 72 +* Memory (Gb) 25.53255155909806 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5259521300 0.120E-02 0.5486887532 0.0194862139 1768.5257 + 4 -193.5265716713 0.105E-02 0.5504312321 0.0196487490 2197.0455 + 5 -193.5264692784 0.898E-03 0.5499591319 0.0196232885 2647.9418 + 6 -193.5255930966 0.117E-02 0.5447823877 0.0194703588 3044.6357 + 7 -193.5260410895 0.109E-02 0.5461086655 0.0195974541 3268.3312 + 8 -193.5259036185 0.908E-03 0.5460925332 0.0195411251 3699.5499 + 9 -193.5265475930 0.103E-02 0.5500917494 0.0196524975 4133.8196 + 10 -193.5266568846 0.921E-03 0.5507960579 0.0196739809 4253.0202 + 11 -193.5268156415 0.846E-03 0.5512804541 0.0197137635 4473.5189 + 12 -193.5268924634 0.775E-03 0.5522985682 0.0197018421 4609.7929 + 13 -193.5264046366 0.804E-03 0.5499054905 0.0196047423 4979.1014 + 14 -193.5260101114 0.845E-03 0.5475556963 0.0195368134 5157.9959 + 15 -193.5262352800 0.818E-03 0.5489623707 0.0195786058 5499.5540 + 16 -193.5265867145 0.844E-03 0.5508644558 0.0196473665 5533.3653 + 17 -193.5264387420 0.798E-03 0.5499430720 0.0196255241 5589.3617 + 18 -193.5261558712 0.804E-03 0.5482270163 0.0195831337 5922.2457 + 19 -193.5260341872 0.775E-03 0.5476437869 0.0195552741 6250.0683 + 20 -193.5263911710 0.819E-03 0.5497143078 0.0196210258 6522.6117 + 21 -193.5261131659 0.828E-03 0.5479227450 0.0195787278 6567.4330 + 22 -193.5259337876 0.768E-03 0.5470001323 0.0195438211 7057.3318 + 23 -193.5257348437 0.760E-03 0.5457530170 0.0195115883 7076.4111 + 24 -193.5255797099 0.744E-03 0.5445190509 0.0194942320 7240.5869 + 25 -193.5256803530 0.721E-03 0.5451610198 0.0195139183 7390.0703 + 27 -193.5258903367 0.651E-03 0.5462745250 0.0195548534 7709.1098 + 28 -193.5258168701 0.631E-03 0.5458395278 0.0195406230 7974.6781 + 29 -193.5258816952 0.612E-03 0.5460942673 0.0195554727 8230.0530 + 30 -193.5258808769 0.591E-03 0.5463278817 0.0195464926 8597.8839 + 32 -193.5259337341 0.556E-03 0.5467786553 0.0195537020 8996.0959 + 33 -193.5259826205 0.539E-03 0.5470611839 0.0195610912 9087.2664 + 34 -193.5258468743 0.541E-03 0.5462712414 0.0195383821 9360.4734 + 35 -193.5258865051 0.526E-03 0.5465122059 0.0195441580 9551.4079 + 37 -193.5258836881 0.494E-03 0.5467541826 0.0195343147 9661.8428 + 38 -193.5259010938 0.481E-03 0.5467993240 0.0195381980 9769.9589 + 39 -193.5258638493 0.470E-03 0.5465996898 0.0195315354 9957.7617 + 40 -193.5259043686 0.460E-03 0.5469778558 0.0195340655 10145.9879 + 41 -193.5257495405 0.463E-03 0.5461112488 0.0195051313 10315.9007 + 42 -193.5258082877 0.455E-03 0.5464850913 0.0195150504 10502.2745 + 43 -193.5258805705 0.450E-03 0.5468777266 0.0195270746 10837.4252 + 45 -193.5258650547 0.437E-03 0.5469557154 0.0195206228 11096.8710 + 47 -193.5256833584 0.442E-03 0.5461090878 0.0194836193 11272.0578 + 48 -193.5257693923 0.441E-03 0.5467687434 0.0194937375 11403.3332 + 49 -193.5257725116 0.432E-03 0.5467626439 0.0194940883 11500.8721 + 50 -193.5258345462 0.428E-03 0.5471305576 0.0195036078 11669.3088 + 51 -193.5258830296 0.422E-03 0.5474144233 0.0195120705 11824.4876 + 53 -193.5260337047 0.423E-03 0.5482404700 0.0195410308 12054.5301 + 54 -193.5260820438 0.418E-03 0.5485940784 0.0195477877 12100.6908 + 55 -193.5260531215 0.411E-03 0.5483666523 0.0195451062 12122.4698 + 56 -193.5260731825 0.404E-03 0.5484787335 0.0195486078 12231.6939 + 58 -193.5259005838 0.395E-03 0.5473723419 0.0195222096 12395.6359 + 59 -193.5258337733 0.394E-03 0.5468943195 0.0195130968 12449.1880 + 61 -193.5259026993 0.389E-03 0.5473577229 0.0195232102 12608.2329 + 63 -193.5259603527 0.384E-03 0.5477926037 0.0195311075 12769.2169 + 64 -193.5259733560 0.378E-03 0.5478226861 0.0195337828 12771.1489 + 65 -193.5259379170 0.364E-03 0.5476961125 0.0195246901 12942.6859 + 67 -193.5259457905 0.354E-03 0.5478251818 0.0195230750 12951.1539 + 68 -193.5259055454 0.351E-03 0.5476364444 0.0195147818 13012.4958 + 69 -193.5259150895 0.346E-03 0.5477403496 0.0195145044 13107.4431 + 70 -193.5259652336 0.344E-03 0.5480037605 0.0195242175 13315.6904 + 71 -193.5258886741 0.345E-03 0.5475138792 0.0195124444 13352.0229 + 72 -193.5258686868 0.341E-03 0.5473539185 0.0195107362 13380.6639 + 74 -193.5258134356 0.334E-03 0.5469160130 0.0195042896 13710.7939 + 76 -193.5257865497 0.326E-03 0.5467388002 0.0194994695 13800.7928 + 77 -193.5257364565 0.322E-03 0.5465134438 0.0194880240 13920.8727 + 79 -193.5257675386 0.315E-03 0.5467187579 0.0194925085 14018.0599 + 80 -193.5257800977 0.311E-03 0.5467802895 0.0194944750 14184.5737 + 81 -193.5258031883 0.308E-03 0.5469343740 0.0194980214 14293.5880 + 82 -193.5258101973 0.305E-03 0.5469959669 0.0194982408 14373.0104 + 85 -193.5256961462 0.295E-03 0.5463859286 0.0194758811 14409.0218 + 86 -193.5256855245 0.292E-03 0.5462966447 0.0194745715 14641.3369 + 88 -193.5256765765 0.285E-03 0.5463068143 0.0194713392 14775.0518 + 89 -193.5256755121 0.282E-03 0.5463246200 0.0194711563 14908.1648 + 91 -193.5256339579 0.278E-03 0.5460854467 0.0194639802 14978.8759 + 92 -193.5256371567 0.275E-03 0.5462026423 0.0194618235 14980.1742 + 93 -193.5256268906 0.274E-03 0.5461190197 0.0194606850 15049.4079 + 94 -193.5256020901 0.272E-03 0.5459591487 0.0194568439 15205.7749 + 95 -193.5256101784 0.269E-03 0.5459788556 0.0194590166 15218.5398 + 97 -193.5256558659 0.266E-03 0.5461877741 0.0194692738 15545.2998 + 100 -193.5256675444 0.262E-03 0.5462798387 0.0194699994 15642.8768 + 103 -193.5255986856 0.260E-03 0.5459754931 0.0194552125 15743.9333 + 104 -193.5255914792 0.258E-03 0.5459204549 0.0194543801 15749.4419 + 105 -193.5255712971 0.256E-03 0.5458100138 0.0194505325 15865.5720 + 106 -193.5255814086 0.254E-03 0.5458634385 0.0194522676 15972.8553 + 107 -193.5255553380 0.253E-03 0.5457121532 0.0194479645 16028.3658 + 109 -193.5255311222 0.246E-03 0.5454599335 0.0194472664 16121.3579 + 112 -193.5255172206 0.240E-03 0.5454210911 0.0194434069 16236.6268 + 113 -193.5255243931 0.238E-03 0.5454913429 0.0194438836 16256.7358 + 114 -193.5255055925 0.236E-03 0.5453401486 0.0194415924 16450.7989 + 116 -193.5254756017 0.234E-03 0.5451719675 0.0194361642 16486.5348 + 117 -193.5254932879 0.232E-03 0.5452789318 0.0194390937 16530.3148 + 118 -193.5254859497 0.230E-03 0.5452979623 0.0194361028 16626.3419 + 120 -193.5254907120 0.230E-03 0.5452453476 0.0194390023 16834.1819 + 123 -193.5255248121 0.226E-03 0.5454909466 0.0194439119 16887.8968 + 124 -193.5255391312 0.225E-03 0.5456423981 0.0194448688 17011.0720 + 125 -193.5255262848 0.223E-03 0.5455776886 0.0194423306 17132.3568 + 126 -193.5255292125 0.221E-03 0.5456258758 0.0194421039 17373.3449 + 129 -193.5254893197 0.219E-03 0.5454323399 0.0194338969 17558.1501 + 132 -193.5255572841 0.213E-03 0.5459037631 0.0194421163 17633.1290 + 133 -193.5255334845 0.213E-03 0.5457668469 0.0194380269 17638.5786 + 134 -193.5255288852 0.212E-03 0.5458176716 0.0194351376 17646.1058 + 135 -193.5255177098 0.210E-03 0.5457779831 0.0194325808 17710.7220 + 137 -193.5254834876 0.209E-03 0.5455473440 0.0194272213 17792.4734 + 138 -193.5254854443 0.207E-03 0.5455365490 0.0194281825 17855.4867 + 139 -193.5255094246 0.207E-03 0.5457077054 0.0194314993 18127.5379 + 143 -193.5254352854 0.202E-03 0.5452519563 0.0194180252 18151.6758 + 144 -193.5254199032 0.201E-03 0.5451728048 0.0194148232 18164.7258 + 145 -193.5254264780 0.200E-03 0.5452190223 0.0194156067 18204.7900 + 146 -193.5254477799 0.200E-03 0.5453318680 0.0194199317 18262.0032 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.365097 GB ] [ VIRT MEM : 23.681385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72554.776610 s ] [ CPU TIME: 5065840.208218 s ] <<<<< .. + +* Number of generators 20959243 + +.. >>>>> [ RES MEM : 19.365097 GB ] [ VIRT MEM : 23.681385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72554.820419 s ] [ CPU TIME: 5065840.251864 s ] <<<<< .. + +* Number of selectors 20959243 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8621072422320069 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.42490988 +# PT2 -0.10053790 0.00019976 +# rPT2 -0.09862266 0.00019596 +# +# E+PT2 -193.52544778 0.00019976 +# E+rPT2 -193.52353253 0.00019596 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 1.054280912104339E-002 + E = -193.424909876138 + Variance = 0.545331868013677 + PT norm = 0.139355415194792 + PT2 = -0.100537903743664 + rPT2 = -9.862265844817736E-002 + E+PT2 = -193.525447779881 +/- 1.997633514156506E-004 + E+rPT2 = -193.523532534586 +/- 1.959578630897259E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.980911250773 + Vee = 219.429272882040 + Vecp = 0.000000000000000E+000 + T = 193.236712616431 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1005 -193.53867476 + -0.1020 -193.53170513 + -0.1030 -193.53636138 + -0.1043 -193.53397583 + -0.1064 -193.54013119 + -0.1115 -193.54372081 + -0.1224 -193.54610901 + =========== =================== + +* Number of unique beta determinants 2655307 +* Number of unique alpha determinants 2697422 + +.. >>>>> [ RES MEM : 25.141449 GB ] [ VIRT MEM : 34.040554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80888.694701 s ] [ CPU TIME: 5634909.849516 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943037 +* Number of threads for diagonalization 72 +* Memory(Gb) 63.59372384473681 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.4249098764 0.010543 0.773E-03 + 2 -193.4284651060 0.011808 0.502E-04 + 3 -193.4285372046 0.011870 0.103E-04 + 4 -193.4285493815 0.011888 0.298E-06 + 5 -193.4285504636 0.011868 0.108E-06 + 6 -193.4285506921 0.011842 0.300E-07 + 7 -193.4285507941 0.011814 0.108E-07 + 8 -193.4285508186 0.011808 0.162E-08 diff --git a/cyclopentadiene/cc-pvdz/slurm-486827.out b/cyclopentadiene/cc-pvdz/slurm-486827.out index 945d8e6..052d215 100644 --- a/cyclopentadiene/cc-pvdz/slurm-486827.out +++ b/cyclopentadiene/cc-pvdz/slurm-486827.out @@ -8248,3 +8248,6444 @@ 2.85 % in 312 seconds 3.04 % in 360 seconds 3.23 % in 410 seconds + 3.42 % in 459 seconds + 3.99 % in 473 seconds + 4.18 % in 488 seconds + 4.37 % in 501 seconds + 4.75 % in 512 seconds + 4.94 % in 526 seconds + 5.32 % in 539 seconds + 5.51 % in 549 seconds + 5.70 % in 559 seconds + 6.27 % in 578 seconds + 6.46 % in 592 seconds + 6.84 % in 607 seconds + 7.22 % in 621 seconds + 7.41 % in 631 seconds + 7.79 % in 642 seconds + 8.37 % in 658 seconds + 8.75 % in 671 seconds + 9.13 % in 688 seconds + 9.51 % in 698 seconds +10.27 % in 712 seconds +10.65 % in 726 seconds +11.03 % in 742 seconds +11.41 % in 755 seconds +12.36 % in 768 seconds +12.74 % in 781 seconds +13.12 % in 794 seconds +13.50 % in 808 seconds +14.64 % in 822 seconds +15.02 % in 833 seconds +15.40 % in 846 seconds +15.78 % in 862 seconds +17.11 % in 874 seconds +17.49 % in 886 seconds +17.87 % in 900 seconds +18.25 % in 917 seconds +19.77 % in 930 seconds +20.15 % in 941 seconds +20.53 % in 958 seconds +21.48 % in 968 seconds +22.05 % in 979 seconds +22.43 % in 991 seconds +22.81 % in 1008 seconds +23.76 % in 1018 seconds +24.71 % in 1029 seconds +25.10 % in 1041 seconds +25.48 % in 1057 seconds +26.24 % in 1067 seconds +27.38 % in 1077 seconds +27.76 % in 1089 seconds +28.14 % in 1106 seconds +28.71 % in 1116 seconds +30.23 % in 1129 seconds +30.61 % in 1141 seconds +30.99 % in 1157 seconds +31.75 % in 1167 seconds +33.08 % in 1177 seconds +33.46 % in 1189 seconds +33.84 % in 1206 seconds +34.60 % in 1216 seconds +35.93 % in 1226 seconds +36.31 % in 1238 seconds +36.69 % in 1252 seconds +38.40 % in 1263 seconds +38.78 % in 1274 seconds +39.16 % in 1286 seconds +40.68 % in 1296 seconds +41.06 % in 1310 seconds +41.63 % in 1320 seconds +43.16 % in 1332 seconds +43.54 % in 1346 seconds +44.30 % in 1356 seconds +45.63 % in 1366 seconds +46.01 % in 1379 seconds +46.58 % in 1389 seconds +48.10 % in 1400 seconds +48.48 % in 1411 seconds +48.86 % in 1422 seconds +50.57 % in 1433 seconds +51.14 % in 1449 seconds +52.09 % in 1459 seconds +53.23 % in 1471 seconds +53.61 % in 1485 seconds +55.32 % in 1496 seconds +55.89 % in 1509 seconds +56.46 % in 1519 seconds +57.98 % in 1529 seconds +58.56 % in 1546 seconds +59.89 % in 1556 seconds +60.84 % in 1571 seconds +61.79 % in 1581 seconds +63.12 % in 1596 seconds +63.50 % in 1607 seconds +65.21 % in 1617 seconds +65.59 % in 1632 seconds +67.11 % in 1642 seconds +67.68 % in 1657 seconds +69.20 % in 1668 seconds +69.77 % in 1678 seconds +70.53 % in 1688 seconds +71.67 % in 1700 seconds +72.05 % in 1711 seconds +73.57 % in 1724 seconds +74.14 % in 1734 seconds +75.48 % in 1752 seconds +76.81 % in 1763 seconds +77.57 % in 1778 seconds +79.09 % in 1789 seconds +79.47 % in 1800 seconds +80.99 % in 1813 seconds +81.37 % in 1823 seconds +82.89 % in 1840 seconds +83.84 % in 1850 seconds +84.60 % in 1863 seconds +85.93 % in 1874 seconds +86.31 % in 1885 seconds +87.45 % in 1895 seconds +88.21 % in 1908 seconds +89.54 % in 1925 seconds +90.87 % in 1935 seconds +91.25 % in 1947 seconds +92.40 % in 1958 seconds +93.35 % in 1969 seconds +93.92 % in 1980 seconds +95.06 % in 1990 seconds +95.82 % in 2000 seconds +96.39 % in 2011 seconds +97.53 % in 2026 seconds +98.48 % in 2037 seconds +99.43 % in 2047 seconds + 0.19 % in 17 seconds + 0.38 % in 35 seconds + 0.76 % in 51 seconds + 1.14 % in 67 seconds + 1.52 % in 83 seconds + 1.90 % in 99 seconds + 2.09 % in 125 seconds + 2.28 % in 173 seconds + 2.47 % in 222 seconds + 2.66 % in 270 seconds + 2.85 % in 320 seconds + 3.04 % in 370 seconds + 3.23 % in 419 seconds + 3.42 % in 467 seconds + 3.99 % in 481 seconds + 4.18 % in 496 seconds + 4.37 % in 509 seconds + 4.75 % in 520 seconds + 4.94 % in 534 seconds + 5.32 % in 546 seconds + 5.51 % in 556 seconds + 5.70 % in 567 seconds + 6.27 % in 585 seconds + 6.46 % in 600 seconds + 6.84 % in 615 seconds + 7.22 % in 629 seconds + 7.60 % in 647 seconds + 8.37 % in 666 seconds + 8.75 % in 679 seconds + 9.13 % in 697 seconds + 9.51 % in 707 seconds +10.27 % in 720 seconds +10.65 % in 734 seconds +11.03 % in 750 seconds +11.41 % in 762 seconds +12.36 % in 775 seconds +12.74 % in 788 seconds +13.12 % in 801 seconds +13.50 % in 816 seconds +14.64 % in 829 seconds +15.02 % in 840 seconds +15.40 % in 854 seconds +15.78 % in 869 seconds +17.11 % in 882 seconds +17.49 % in 894 seconds +17.87 % in 908 seconds +18.25 % in 925 seconds +19.58 % in 935 seconds +20.15 % in 949 seconds +20.34 % in 959 seconds +20.72 % in 971 seconds +21.86 % in 981 seconds +22.24 % in 994 seconds +22.62 % in 1008 seconds +23.00 % in 1022 seconds +24.52 % in 1032 seconds +24.90 % in 1043 seconds +25.29 % in 1058 seconds +25.67 % in 1073 seconds +27.19 % in 1083 seconds +27.57 % in 1093 seconds +27.95 % in 1107 seconds +28.33 % in 1123 seconds +29.85 % in 1133 seconds +30.42 % in 1145 seconds +30.80 % in 1159 seconds +31.18 % in 1173 seconds +32.70 % in 1183 seconds +33.27 % in 1193 seconds +33.65 % in 1207 seconds +34.03 % in 1222 seconds +35.55 % in 1232 seconds +36.31 % in 1248 seconds +36.69 % in 1260 seconds +38.21 % in 1270 seconds +38.78 % in 1282 seconds +39.16 % in 1294 seconds +40.68 % in 1305 seconds +41.06 % in 1319 seconds +41.63 % in 1329 seconds +43.16 % in 1341 seconds +43.54 % in 1356 seconds +44.49 % in 1366 seconds +45.82 % in 1380 seconds +46.20 % in 1396 seconds +47.72 % in 1406 seconds +48.48 % in 1420 seconds +48.86 % in 1432 seconds +50.57 % in 1442 seconds +51.14 % in 1458 seconds +52.09 % in 1468 seconds +53.23 % in 1480 seconds +53.61 % in 1494 seconds +55.13 % in 1504 seconds +55.89 % in 1518 seconds +56.46 % in 1528 seconds +57.98 % in 1538 seconds +58.56 % in 1554 seconds +59.89 % in 1564 seconds +60.65 % in 1574 seconds +61.03 % in 1586 seconds +62.55 % in 1596 seconds +63.12 % in 1606 seconds +63.50 % in 1616 seconds +65.02 % in 1626 seconds +65.59 % in 1642 seconds +67.11 % in 1652 seconds +67.68 % in 1668 seconds +69.20 % in 1678 seconds +69.77 % in 1689 seconds +70.53 % in 1699 seconds +71.67 % in 1710 seconds +72.05 % in 1721 seconds +73.57 % in 1735 seconds +74.33 % in 1746 seconds +75.48 % in 1762 seconds +76.62 % in 1772 seconds +77.38 % in 1782 seconds +78.14 % in 1792 seconds +79.28 % in 1806 seconds +80.42 % in 1817 seconds +81.18 % in 1831 seconds +82.51 % in 1841 seconds +83.08 % in 1854 seconds +84.41 % in 1864 seconds +84.79 % in 1875 seconds +86.12 % in 1885 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2.19 % in 394 seconds + 2.29 % in 440 seconds diff --git a/cyclopentadiene/cc-pvtz/cyclopentadiene.fci.out b/cyclopentadiene/cc-pvtz/cyclopentadiene.fci.out index 3c5a9ba..1f89493 100644 --- a/cyclopentadiene/cc-pvtz/cyclopentadiene.fci.out +++ b/cyclopentadiene/cc-pvtz/cyclopentadiene.fci.out @@ -3478,3 +3478,237 @@ Iter Energy S^2 Residual 86 -193.6912274660 0.375E-03 0.9401376139 0.0228460320 34393.8162 91 -193.6913526123 0.362E-03 0.9410168804 0.0228634379 35906.0120 96 -193.6913239526 0.358E-03 0.9409313858 0.0228470834 36737.6863 + 97 -193.6913507280 0.355E-03 0.9412131130 0.0228500596 39334.3141 + 113 -193.6912982938 0.328E-03 0.9404918580 0.0228480784 41084.8571 + 123 -193.6913711675 0.304E-03 0.9408002749 0.0228632947 41449.6133 + 124 -193.6913602098 0.302E-03 0.9407201917 0.0228621786 41566.0732 + 125 -193.6913291227 0.301E-03 0.9404831417 0.0228578738 42453.7683 + 128 -193.6912941711 0.295E-03 0.9399563725 0.0228565588 42606.1433 + 131 -193.6913177200 0.290E-03 0.9398068491 0.0228652187 43399.3912 + 134 -193.6913110538 0.284E-03 0.9394946297 0.0228680312 43428.0223 + 135 -193.6913124496 0.282E-03 0.9394156587 0.0228695681 43689.2578 + 136 -193.6912955896 0.280E-03 0.9392728409 0.0228673925 44681.3662 + 138 -193.6913023508 0.276E-03 0.9391943205 0.0228711799 44983.9292 + 141 -193.6912701258 0.268E-03 0.9393247557 0.0228570285 45372.6210 + 142 -193.6912890185 0.267E-03 0.9394079302 0.0228621409 46678.3031 + 143 -193.6912853271 0.265E-03 0.9394682093 0.0228599404 47165.2451 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 24.876247 GB ] [ VIRT MEM : 28.718983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94947.329946 s ] [ CPU TIME: 6745619.683493 s ] <<<<< .. + +* Number of generators 2621434 + +.. >>>>> [ RES MEM : 24.876247 GB ] [ VIRT MEM : 28.718983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94947.336550 s ] [ CPU TIME: 6745620.152377 s ] <<<<< .. + +* Number of selectors 2621434 +* 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 0.8391756467393500 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.55468885 +# PT2 -0.13659648 0.00026515 +# rPT2 -0.13354368 0.00025923 +# +# E+PT2 -193.69128533 0.00026515 +# E+rPT2 -193.68823253 0.00025923 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 1.504950573694084E-003 + E = -193.554688847587 + Variance = 0.939468209296127 + PT norm = 0.151195040821503 + PT2 = -0.136596479538327 + rPT2 = -0.133543678999734 + E+PT2 = -193.691285327126 +/- 2.651514271726570E-004 + E+rPT2 = -193.688232526587 +/- 2.592255466344675E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -763.214991624719 + Vee = 219.464664225875 + Vecp = 0.000000000000000E+000 + T = 193.305622675092 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1429 -193.71518674 + -0.1692 -193.72098006 + -0.2179 -193.70985694 + -0.2741 -193.71149067 + -0.3356 -193.71277612 + -0.3945 -193.71502944 + -0.4485 -193.71735872 + =========== =================== + +* Number of unique beta determinants 646298 +* Number of unique alpha determinants 631818 + +.. >>>>> [ RES MEM : 27.164162 GB ] [ VIRT MEM : 31.685364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97209.399819 s ] [ CPU TIME: 6893205.218567 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) 9.555917780846357 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.5546888479 0.001505 0.114E-02 + 2 -193.5595014260 0.002641 0.287E-03 + 3 -193.5598061964 0.002922 0.483E-04 + 4 -193.5599276121 0.003138 0.174E-04 + 5 -193.5599608024 0.003192 0.124E-05 + 6 -193.5599647295 0.003168 0.206E-06 + 7 -193.5599651754 0.003156 0.112E-07 + 8 -193.5599652027 0.003151 0.994E-09 + 9 -193.5599652048 0.003149 0.881E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 31.933395 GB ] [ VIRT MEM : 37.624340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117259.189067 s ] [ CPU TIME: 8199907.497379 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.089886 GB ] [ VIRT MEM : 31.606747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117259.729992 s ] [ CPU TIME: 8199913.784743 s ] <<<<< .. + +* Energy of state 1 -193.5599652048467 +* S^2 of state 1 0.3149127056743814E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.811470 GB ] [ VIRT MEM : 29.824699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117365.519955 s ] [ CPU TIME: 8201432.041001 s ] <<<<< .. + +* Number of generators 5242815 + +.. >>>>> [ RES MEM : 25.811470 GB ] [ VIRT MEM : 29.824699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117365.531712 s ] [ CPU TIME: 8201432.885676 s ] <<<<< .. + +* Number of selectors 5242815 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -193.5599652048467 + +.. >>>>> [ RES MEM : 27.441170 GB ] [ VIRT MEM : 31.456078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117369.862160 s ] [ CPU TIME: 8201606.891113 s ] <<<<< .. + +* Number of generators 5242815 + +.. >>>>> [ RES MEM : 27.441170 GB ] [ VIRT MEM : 31.456078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117369.873332 s ] [ CPU TIME: 8201606.902200 s ] <<<<< .. + +* Number of selectors 5242815 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 9217115 +* Number of fragmented tasks 107455 +* Number of threads for PT2 72 +* Memory (Gb) 102.1437992790714 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.6966756012 0.161E-02 0.9655117525 0.0221392020 11378.6595 + 8 -193.6953974860 0.116E-02 0.9455793743 0.0222639573 12414.3589 + 9 -193.6940958285 0.169E-02 0.9349923229 0.0220781515 15506.9935 + 15 -193.6932548558 0.118E-02 0.9235089457 0.0220304006 15535.7957 + 17 -193.6930500960 0.119E-02 0.9225697865 0.0219793108 15872.5642 + 18 -193.6926539995 0.119E-02 0.9207311321 0.0218970938 17192.3539 + 19 -193.6925292302 0.113E-02 0.9201388711 0.0218754243 21084.4346 + 23 -193.6924144586 0.951E-03 0.9198839455 0.0218648722 22897.3900 + 29 -193.6925447153 0.858E-03 0.9222880038 0.0218433596 26398.3448 + 34 -193.6926990464 0.744E-03 0.9233752481 0.0218701450 27267.9162 + 35 -193.6927917893 0.749E-03 0.9232417122 0.0219001858 27363.3637 + 36 -193.6929017626 0.736E-03 0.9243264578 0.0219113287 27874.1887 + 37 -193.6929833572 0.720E-03 0.9249772783 0.0219225792 28164.6188 + 38 -193.6928887386 0.707E-03 0.9244943746 0.0219052288 28856.3833 + 39 -193.6928758578 0.689E-03 0.9243377094 0.0219056755 29715.7805 + 40 -193.6930013383 0.683E-03 0.9252905848 0.0219237513 32109.7516 + 41 -193.6929619367 0.667E-03 0.9249227821 0.0219163086 32767.6867 + 44 -193.6931245884 0.640E-03 0.9267327417 0.0219338456 35384.0227 + 48 -193.6931659319 0.591E-03 0.9272522326 0.0219360552 37100.2716 + 54 -193.6930541488 0.528E-03 0.9258304769 0.0219385479 37751.2286 + 55 -193.6929624378 0.527E-03 0.9252920551 0.0219195600 37993.8587 + 56 -193.6929661802 0.517E-03 0.9253702364 0.0219200810 39600.0225 + 57 -193.6929396712 0.509E-03 0.9252101436 0.0219167799 39676.6576 + 60 -193.6930285849 0.491E-03 0.9259865290 0.0219262299 39766.4959 + 61 -193.6929548919 0.488E-03 0.9256101165 0.0219141778 40219.7883 + 62 -193.6929728044 0.480E-03 0.9258022180 0.0219191666 41442.5776 + 63 -193.6930936345 0.488E-03 0.9264797860 0.0219442510 41641.4014 + 65 -193.6930919157 0.473E-03 0.9265127107 0.0219406546 41919.3670 + 67 -193.6931102734 0.463E-03 0.9265886280 0.0219471664 42461.6157 + 68 -193.6931223198 0.457E-03 0.9266408321 0.0219509344 43168.7512 + 69 -193.6930192078 0.422E-03 0.9255760958 0.0219466462 43532.7359 + 70 -193.6930735921 0.419E-03 0.9261450159 0.0219520413 43610.3849 + 71 -193.6930877751 0.413E-03 0.9265181246 0.0219500532 44411.4178 + 72 -193.6930885184 0.408E-03 0.9263972773 0.0219531513 45112.6244 + 74 -193.6931109074 0.398E-03 0.9263271211 0.0219629629 48248.4465 + 76 -193.6931632807 0.390E-03 0.9268519119 0.0219675999 51915.6995 + 87 -193.6931782594 0.356E-03 0.9268676268 0.0219726286 52138.1837 + 89 -193.6932181109 0.350E-03 0.9269108157 0.0219831755 52295.3065 + 90 -193.6932052958 0.347E-03 0.9267283650 0.0219825544 52431.6700 + 91 -193.6932536468 0.338E-03 0.9274917870 0.0219806939 54483.7960 + 93 -193.6932763851 0.332E-03 0.9274413446 0.0219906551 55635.7818 + 97 -193.6932228346 0.322E-03 0.9268743604 0.0219889983 55776.1418 + 98 -193.6931987769 0.320E-03 0.9267039840 0.0219853394 56236.7845 + 99 -193.6931994909 0.317E-03 0.9267657953 0.0219846364 56382.2227 + 100 -193.6932361881 0.316E-03 0.9269878883 0.0219901864 56591.9348 + 101 -193.6931944812 0.315E-03 0.9268304140 0.0219811469 56787.4197 + 102 -193.6931655669 0.313E-03 0.9265805660 0.0219754862 57068.9722 + 103 -193.6932127625 0.314E-03 0.9267048810 0.0219859634 57642.7047 + 104 -193.6932329045 0.312E-03 0.9270734552 0.0219832297 58425.1678 + 105 -193.6932348869 0.309E-03 0.9271733885 0.0219816989 58707.2922 + 107 -193.6932606923 0.303E-03 0.9271401822 0.0219907095 59104.0017 + 108 -193.6932656696 0.301E-03 0.9270881828 0.0219931465 59296.9510 + 109 -193.6932728001 0.298E-03 0.9271443125 0.0219926798 60103.0941 + 110 -193.6932514818 0.294E-03 0.9268376865 0.0219935609 60645.7070 + 111 -193.6932383813 0.291E-03 0.9266666255 0.0219919041 60867.5198 + 113 -193.6932327858 0.290E-03 0.9265468446 0.0219933487 61389.4526 + 114 -193.6932369279 0.288E-03 0.9266759193 0.0219919951 62123.0665 + 115 -193.6932592677 0.286E-03 0.9268409710 0.0219949670 62737.9658 + 118 -193.6932097947 0.282E-03 0.9265397211 0.0219878282 62926.8298 + 119 -193.6932252883 0.280E-03 0.9267757529 0.0219892374 63218.5277 + 120 -193.6932321285 0.278E-03 0.9266572577 0.0219931798 63960.9717 + 122 -193.6932335168 0.273E-03 0.9267498581 0.0219917366 64571.4714 diff --git a/cyclopentadiene/cc-pvtz/slurm-486865.out b/cyclopentadiene/cc-pvtz/slurm-486865.out index 7d16e90..7e2e0b4 100644 --- a/cyclopentadiene/cc-pvtz/slurm-486865.out +++ b/cyclopentadiene/cc-pvtz/slurm-486865.out @@ -8028,3 +8028,8125 @@ 9.88 % in 38998 seconds 9.88 % in 39008 seconds 9.88 % in 39018 seconds + 9.88 % in 39028 seconds + 9.89 % in 39038 seconds + 9.89 % in 39048 seconds + 9.89 % in 39058 seconds + 9.90 % in 39068 seconds + 9.90 % in 39078 seconds + 9.90 % in 39088 seconds + 9.91 % in 39098 seconds + 9.91 % in 39108 seconds + 9.91 % in 39118 seconds + 9.92 % in 39129 seconds + 9.92 % in 39139 seconds + 9.92 % in 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seconds +11.17 % in 68689 seconds +11.17 % in 68699 seconds diff --git a/imidazole/cc-pvdz/imidazole.fci.out b/imidazole/cc-pvdz/imidazole.fci.out index f7975d8..f749711 100644 --- a/imidazole/cc-pvdz/imidazole.fci.out +++ b/imidazole/cc-pvdz/imidazole.fci.out @@ -3165,3 +3165,1299 @@ Iter Energy S^2 Residual 141 -225.5831404876 0.253E-03 0.7081760001 0.0215924595 1119.2079 142 -225.5831265620 0.252E-03 0.7080037903 0.0215918552 1132.1730 143 -225.5831364884 0.250E-03 0.7080399178 0.0215941793 1133.4480 + 145 -225.5831513748 0.248E-03 0.7080904518 0.0215981049 1151.8790 + 148 -225.5831455595 0.243E-03 0.7080440083 0.0215975070 1162.9410 + 149 -225.5831572679 0.242E-03 0.7080257185 0.0216015988 1172.3119 + 151 -225.5831677471 0.228E-03 0.7078435200 0.0216114999 1185.4669 + 152 -225.5831446740 0.228E-03 0.7077177954 0.0216072722 1189.6178 + 153 -225.5831799209 0.229E-03 0.7079819811 0.0216117139 1202.6609 + 155 -225.5831189008 0.230E-03 0.7075207406 0.0216033537 1211.7794 + 156 -225.5831298452 0.229E-03 0.7076659155 0.0216034621 1213.3845 + 158 -225.5832190805 0.235E-03 0.7081442392 0.0216197334 1226.5320 + 160 -225.5831825066 0.233E-03 0.7078472365 0.0216148974 1244.3732 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.418526 GB ] [ VIRT MEM : 9.447792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2403.384612 s ] [ CPU TIME: 170766.722469 s ] <<<<< .. + +* Number of generators 655356 + +.. >>>>> [ RES MEM : 3.418526 GB ] [ VIRT MEM : 9.447792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2403.386486 s ] [ CPU TIME: 170766.855532 s ] <<<<< .. + +* Number of selectors 655356 +* 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 0.8440440415287040 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.46444217 +# PT2 -0.11875030 0.00023043 +# rPT2 -0.11623757 0.00022555 +# +# E+PT2 -225.58319247 0.00023043 +# E+rPT2 -225.58067974 0.00022555 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 1.191698430059806E-003 + E = -225.464442169195 + Variance = 0.707865603966537 + PT norm = 0.147027883289984 + PT2 = -0.118750296552565 + rPT2 = -0.116237566018877 + E+PT2 = -225.583192465747 +/- 2.304290574729975E-004 + E+rPT2 = -225.580679735214 +/- 2.255532285667097E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.936569518008 + Vee = 238.841782979264 + Vecp = 0.000000000000000E+000 + T = 225.125994648486 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1278 -225.61594215 + -0.1629 -225.60553459 + -0.2138 -225.60510140 + -0.2716 -225.60502521 + -0.3300 -225.60469167 + -0.3849 -225.60439113 + -0.4337 -225.60422847 + =========== =================== + +* Number of unique beta determinants 161111 +* Number of unique alpha determinants 164635 + +.. >>>>> [ RES MEM : 3.556309 GB ] [ VIRT MEM : 9.639435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2461.794515 s ] [ CPU TIME: 174920.022771 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) 2.224763169884682 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4644421868 0.001192 0.783E-03 + 2 -225.4676288880 0.001525 0.148E-03 + 3 -225.4677829517 0.001591 0.202E-04 + 4 -225.4678244701 0.001666 0.563E-05 + 5 -225.4678320795 0.001688 0.323E-06 + 6 -225.4678327657 0.001687 0.647E-07 + 7 -225.4678328925 0.001684 0.817E-08 + 8 -225.4678329114 0.001683 0.941E-09 + 9 -225.4678329134 0.001683 0.841E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.438057 GB ] [ VIRT MEM : 10.815575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2968.913120 s ] [ CPU TIME: 210675.886074 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.266193 GB ] [ VIRT MEM : 9.349255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2969.057833 s ] [ CPU TIME: 210681.118034 s ] <<<<< .. + +* Energy of state 1 -225.4678329134319 +* S^2 of state 1 0.1683351073407312E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.085873 GB ] [ VIRT MEM : 9.109661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2985.403696 s ] [ CPU TIME: 210944.299375 s ] <<<<< .. + +* Number of generators 1310711 + +.. >>>>> [ RES MEM : 3.085873 GB ] [ VIRT MEM : 9.109661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2985.407100 s ] [ CPU TIME: 210944.544093 s ] <<<<< .. + +* Number of selectors 1310711 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -225.4678329134319 + +.. >>>>> [ RES MEM : 3.261147 GB ] [ VIRT MEM : 9.288887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2986.129148 s ] [ CPU TIME: 210995.559470 s ] <<<<< .. + +* Number of generators 1310711 + +.. >>>>> [ RES MEM : 3.261147 GB ] [ VIRT MEM : 9.288887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2986.132562 s ] [ CPU TIME: 210995.804906 s ] <<<<< .. + +* Number of selectors 1310711 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 2088404 +* Number of fragmented tasks 53170 +* Number of threads for PT2 72 +* Memory (Gb) 14.20485668245703 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5828329941 0.144E-02 0.6957102071 0.0206155488 175.1708 + 4 -225.5832109543 0.106E-02 0.6982953224 0.0206110271 229.6966 + 5 -225.5822993173 0.126E-02 0.6929870905 0.0204675418 269.7896 + 7 -225.5831290196 0.117E-02 0.6986535190 0.0205840753 284.0046 + 8 -225.5826520533 0.101E-02 0.6945578580 0.0205503527 337.6026 + 9 -225.5838397251 0.151E-02 0.7024567478 0.0207402451 349.0531 + 10 -225.5843126537 0.143E-02 0.7065267794 0.0207915470 363.6746 + 11 -225.5843076637 0.129E-02 0.7062498647 0.0207982125 365.3986 + 12 -225.5845137170 0.115E-02 0.7073939973 0.0208366349 415.9276 + 13 -225.5842437660 0.109E-02 0.7057247833 0.0207936162 436.6332 + 15 -225.5840245379 0.990E-03 0.7038750273 0.0207831692 495.3356 + 18 -225.5845330949 0.902E-03 0.7061048955 0.0209005461 522.9766 + 19 -225.5844297582 0.859E-03 0.7056279500 0.0208780142 538.6566 + 20 -225.5845757256 0.828E-03 0.7070174289 0.0208966778 595.5204 + 23 -225.5840965900 0.935E-03 0.7034820134 0.0208240902 613.0096 + 24 -225.5841888976 0.900E-03 0.7036190962 0.0208523553 651.7229 + 25 -225.5841526492 0.864E-03 0.7032507571 0.0208519667 664.7516 + 26 -225.5840177568 0.932E-03 0.7017052324 0.0208546187 672.5086 + 27 -225.5839009799 0.904E-03 0.7003902031 0.0208498836 687.1487 + 28 -225.5840543587 0.885E-03 0.7010638810 0.0208791812 696.8526 + 29 -225.5839611143 0.858E-03 0.7006092484 0.0208547565 742.5406 + 30 -225.5840551992 0.834E-03 0.7015684842 0.0208570349 754.8701 + 31 -225.5839208274 0.818E-03 0.7004375677 0.0208406015 781.8266 + 32 -225.5838177023 0.799E-03 0.6994911903 0.0208314603 790.0876 + 33 -225.5837734655 0.775E-03 0.6991817256 0.0208215373 814.7476 + 35 -225.5840449138 0.770E-03 0.7014056053 0.0208591862 864.0476 + 36 -225.5839881583 0.750E-03 0.7008081785 0.0208540757 869.4226 + 37 -225.5841001031 0.731E-03 0.7012008181 0.0208852159 900.3616 + 38 -225.5841630948 0.715E-03 0.7017927307 0.0208931252 914.5366 + 39 -225.5842639218 0.703E-03 0.7026885239 0.0208997169 915.6597 + 40 -225.5842295407 0.686E-03 0.7022892857 0.0209007830 936.4516 + 41 -225.5841247699 0.677E-03 0.7015691291 0.0208817141 947.0827 + 42 -225.5841420771 0.661E-03 0.7011897342 0.0208973308 973.5868 + 43 -225.5840722498 0.649E-03 0.7007151072 0.0208886444 1006.0088 + 44 -225.5841258831 0.637E-03 0.7010044953 0.0209003069 1034.9028 + 48 -225.5839588854 0.585E-03 0.6997664959 0.0208812980 1059.3931 + 49 -225.5838631483 0.581E-03 0.6987328531 0.0208784489 1102.7027 + 50 -225.5838659028 0.570E-03 0.6989752754 0.0208725096 1104.9734 + 51 -225.5838815182 0.558E-03 0.6990482044 0.0208764925 1106.4948 + 52 -225.5839272013 0.549E-03 0.6992993478 0.0208877540 1125.0653 + 53 -225.5839114978 0.539E-03 0.6992724722 0.0208835489 1156.3397 + 55 -225.5838988623 0.521E-03 0.6992107338 0.0208790442 1188.1093 + 57 -225.5838482199 0.508E-03 0.6987481306 0.0208746987 1189.7627 + 58 -225.5839988050 0.510E-03 0.6997992494 0.0208926815 1210.8337 + 61 -225.5840506793 0.490E-03 0.7001746911 0.0208993184 1223.0665 + 62 -225.5839992802 0.484E-03 0.6998314840 0.0208911426 1235.9737 + 63 -225.5839278436 0.482E-03 0.6993744335 0.0208792045 1243.1527 + 64 -225.5839018884 0.475E-03 0.6991581196 0.0208777123 1267.1479 + 65 -225.5838266965 0.474E-03 0.6987375726 0.0208630445 1280.5737 + 67 -225.5838017072 0.460E-03 0.6985096138 0.0208623733 1303.0307 + 69 -225.5838536484 0.451E-03 0.6986678575 0.0208772430 1327.9540 + 71 -225.5838179988 0.457E-03 0.6984162321 0.0208730075 1348.8427 + 73 -225.5838604584 0.446E-03 0.6987467915 0.0208777759 1355.6987 + 74 -225.5838115793 0.442E-03 0.6983998873 0.0208697232 1383.1372 + 75 -225.5838379587 0.437E-03 0.6984870463 0.0208758008 1385.9396 + 76 -225.5838761799 0.433E-03 0.6992545082 0.0208706492 1409.3128 + 77 -225.5839230170 0.430E-03 0.6994883014 0.0208801658 1414.0721 + 78 -225.5839325735 0.425E-03 0.6996703641 0.0208780626 1481.5734 + 80 -225.5839513519 0.416E-03 0.6997797245 0.0208798240 1502.6113 + 86 -225.5840391777 0.392E-03 0.7003102737 0.0208961550 1546.3797 + 87 -225.5840573711 0.388E-03 0.7005808343 0.0208952147 1550.3747 + 89 -225.5840342298 0.381E-03 0.7005182384 0.0208912816 1574.8217 + 91 -225.5839600603 0.378E-03 0.6999257403 0.0208818877 1592.0237 + 93 -225.5839124319 0.372E-03 0.6996427232 0.0208744021 1634.1557 + 96 -225.5838915461 0.364E-03 0.6994039205 0.0208729730 1675.2949 + 100 -225.5838491900 0.359E-03 0.6988992192 0.0208721396 1687.5637 + 101 -225.5838247975 0.356E-03 0.6986567359 0.0208700758 1707.0307 + 103 -225.5837971197 0.350E-03 0.6983048282 0.0208701198 1714.0558 + 104 -225.5837532730 0.334E-03 0.6981760658 0.0208557559 1736.6934 + 105 -225.5837898428 0.333E-03 0.6983486828 0.0208622540 1752.8377 + 106 -225.5837657324 0.331E-03 0.6982733726 0.0208567129 1762.2807 + 110 -225.5837198457 0.320E-03 0.6977978432 0.0208532175 1788.5417 + 111 -225.5837111327 0.317E-03 0.6979095794 0.0208481777 1790.8567 + 112 -225.5837402220 0.316E-03 0.6981856861 0.0208505490 1792.9107 + 113 -225.5837316434 0.313E-03 0.6980805036 0.0208503055 1797.9587 + 114 -225.5837503680 0.311E-03 0.6982690321 0.0208521121 1856.6624 + 115 -225.5837258489 0.309E-03 0.6980188151 0.0208499182 1859.5338 + 118 -225.5836572344 0.305E-03 0.6974281532 0.0208408830 1872.9807 + 120 -225.5835691376 0.302E-03 0.6968431117 0.0208269381 1887.5457 + 122 -225.5835343805 0.301E-03 0.6965759601 0.0208223842 1904.9717 + 123 -225.5835831529 0.302E-03 0.6967869695 0.0208332909 1911.6177 + 124 -225.5835979063 0.300E-03 0.6970256550 0.0208324170 1977.7328 + 125 -225.5836123691 0.298E-03 0.6971442935 0.0208340428 1981.1147 + 126 -225.5836201499 0.296E-03 0.6971599212 0.0208353296 1993.3709 + 128 -225.5836683112 0.293E-03 0.6973936117 0.0208461285 2000.7114 + 129 -225.5836949506 0.292E-03 0.6976604250 0.0208479647 2003.6801 + 131 -225.5836894044 0.290E-03 0.6976860442 0.0208448541 2037.7368 + 134 -225.5837227565 0.284E-03 0.6979855708 0.0208472886 2059.9277 + 137 -225.5836814426 0.273E-03 0.6976798971 0.0208399328 2078.5478 + 138 -225.5836672735 0.271E-03 0.6975705237 0.0208376670 2096.6788 + 139 -225.5836514879 0.269E-03 0.6974972226 0.0208341894 2102.3787 + 141 -225.5836910164 0.268E-03 0.6976560580 0.0208429988 2131.3287 + 143 -225.5836925245 0.268E-03 0.6977213074 0.0208424809 2152.2358 + 144 -225.5836768860 0.266E-03 0.6976163536 0.0208403427 2213.2847 + 151 -225.5836628239 0.256E-03 0.6974288453 0.0208412736 2221.0817 + 152 -225.5835252629 0.248E-03 0.6964994908 0.0208197809 2227.4242 + 153 -225.5835170188 0.246E-03 0.6964884174 0.0208173638 2260.7528 + 154 -225.5834922774 0.246E-03 0.6963661025 0.0208126144 2277.6467 + 155 -225.5835246662 0.246E-03 0.6965969551 0.0208170987 2353.6617 + 163 -225.5836296844 0.241E-03 0.6972004899 0.0208359587 2379.3202 + 165 -225.5836676964 0.240E-03 0.6975594359 0.0208398245 2405.2082 + 168 -225.5836663074 0.236E-03 0.6973840648 0.0208442293 2413.4017 + 169 -225.5836654210 0.234E-03 0.6973373939 0.0208451604 2424.6417 + 170 -225.5836602944 0.233E-03 0.6972090664 0.0208465204 2479.0203 + 171 -225.5836498045 0.232E-03 0.6971523466 0.0208444361 2490.2865 + 175 -225.5836481440 0.234E-03 0.6971677119 0.0208443526 2523.2468 + 176 -225.5836166000 0.234E-03 0.6969697421 0.0208392790 2524.9485 + 179 -225.5836644805 0.232E-03 0.6973517772 0.0208459050 2532.7530 + 182 -225.5837230742 0.233E-03 0.6977164346 0.0208557262 2584.3738 + 187 -225.5837278812 0.228E-03 0.6977943936 0.0208572257 2638.9187 + 188 -225.5836980195 0.229E-03 0.6975635473 0.0208531188 2645.6557 + 192 -225.5836347282 0.227E-03 0.6973191367 0.0208390127 2648.4553 + 193 -225.5836475364 0.227E-03 0.6973231730 0.0208428660 2671.4946 + 197 -225.5836220136 0.223E-03 0.6972010480 0.0208370346 2707.6833 + 198 -225.5836364081 0.222E-03 0.6972997986 0.0208389844 2710.4493 + 201 -225.5837142221 0.217E-03 0.6976691035 0.0208557304 2718.5623 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.237041 GB ] [ VIRT MEM : 10.488945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5714.537024 s ] [ CPU TIME: 405682.007264 s ] <<<<< .. + +* Number of generators 1310711 + +.. >>>>> [ RES MEM : 4.237041 GB ] [ VIRT MEM : 10.488945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5714.540372 s ] [ CPU TIME: 405682.248763 s ] <<<<< .. + +* Number of selectors 1310711 +* 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 0.8479003785233515 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.46783291 +# PT2 -0.11582146 0.00021970 +# rPT2 -0.11345601 0.00021522 +# +# E+PT2 -225.58365438 0.00021970 +# E+rPT2 -225.58128892 0.00021522 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 1.683351073407312E-003 + E = -225.467832913432 + Variance = 0.697151570391790 + PT norm = 0.144392200134754 + PT2 = -0.115821462426501 + rPT2 = -0.113456005966158 + E+PT2 = -225.583654375858 +/- 2.197027214205451E-004 + E+rPT2 = -225.581288919398 +/- 2.152156668552571E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.938811711335 + Vee = 238.834554656210 + Vecp = 0.000000000000000E+000 + T = 225.132074420629 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1162 -225.60613670 + -0.1278 -225.61448012 + -0.1629 -225.60624120 + -0.2138 -225.60553175 + -0.2716 -225.60533532 + -0.3300 -225.60498163 + -0.3849 -225.60467856 + =========== =================== + +* Number of unique beta determinants 302977 +* Number of unique alpha determinants 305856 + +.. >>>>> [ RES MEM : 4.303612 GB ] [ VIRT MEM : 10.643131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5835.252308 s ] [ CPU TIME: 414194.770490 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) 4.380233172327280 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4678329140 0.001683 0.239E-03 + 2 -225.4689282899 0.002044 0.968E-05 + 3 -225.4689388592 0.002051 0.147E-05 + 4 -225.4689412385 0.002073 0.229E-06 + 5 -225.4689417405 0.002087 0.377E-07 + 6 -225.4689418142 0.002087 0.383E-08 + 7 -225.4689418231 0.002086 0.420E-09 + 8 -225.4689418240 0.002086 0.392E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.421787 GB ] [ VIRT MEM : 13.448181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6764.608994 s ] [ CPU TIME: 479453.659727 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.195309 GB ] [ VIRT MEM : 10.517017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6764.847923 s ] [ CPU TIME: 479460.281157 s ] <<<<< .. + +* Energy of state 1 -225.4689418240497 +* S^2 of state 1 0.2085696818185221E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.052231 GB ] [ VIRT MEM : 10.153183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6796.603244 s ] [ CPU TIME: 479914.645623 s ] <<<<< .. + +* Number of generators 2621415 + +.. >>>>> [ RES MEM : 4.052231 GB ] [ VIRT MEM : 10.153183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6796.609318 s ] [ CPU TIME: 479915.082004 s ] <<<<< .. + +* Number of selectors 2621415 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -225.4689418240497 + +.. >>>>> [ RES MEM : 4.332779 GB ] [ VIRT MEM : 10.435219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6798.248814 s ] [ CPU TIME: 480017.950157 s ] <<<<< .. + +* Number of generators 2621415 + +.. >>>>> [ RES MEM : 4.332779 GB ] [ VIRT MEM : 10.435219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6798.254900 s ] [ CPU TIME: 480018.387646 s ] <<<<< .. + +* Number of selectors 2621415 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 3933480 +* Number of fragmented tasks 53632 +* Number of threads for PT2 72 +* Memory (Gb) 18.30065291766077 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5829958497 0.306E-02 0.6919607102 0.0203305502 330.6768 + 4 -225.5834355198 0.211E-02 0.6921762165 0.0205112916 375.1620 + 5 -225.5825816479 0.197E-02 0.6868879194 0.0203600229 450.1210 + 6 -225.5831230994 0.169E-02 0.6876975058 0.0205209538 571.9566 + 8 -225.5818457719 0.153E-02 0.6769657561 0.0203555285 640.2739 + 9 -225.5821420307 0.138E-02 0.6781442369 0.0204251519 691.4178 + 11 -225.5826742569 0.126E-02 0.6823022339 0.0205051759 740.8131 + 12 -225.5827062080 0.121E-02 0.6825810847 0.0204903506 803.9688 + 13 -225.5822401346 0.121E-02 0.6800891537 0.0203970827 844.2673 + 14 -225.5821677503 0.112E-02 0.6804508211 0.0203594701 891.9005 + 15 -225.5826300663 0.115E-02 0.6824176676 0.0204707141 954.1716 + 16 -225.5825164169 0.108E-02 0.6810012703 0.0204737257 955.6378 + 17 -225.5824594456 0.101E-02 0.6820372046 0.0204314935 961.4338 + 18 -225.5823167563 0.964E-03 0.6808635203 0.0204221311 1047.5167 + 19 -225.5820926375 0.971E-03 0.6796383275 0.0203910103 1068.0458 + 20 -225.5821403627 0.922E-03 0.6805787564 0.0203851477 1134.5168 + 21 -225.5821493123 0.877E-03 0.6805118806 0.0203917721 1149.1625 + 22 -225.5824488574 0.889E-03 0.6824010695 0.0204469118 1202.7058 + 23 -225.5821477420 0.902E-03 0.6803272041 0.0203981427 1245.4078 + 24 -225.5821162188 0.863E-03 0.6795664351 0.0204042507 1301.8718 + 26 -225.5819519373 0.821E-03 0.6786139745 0.0203697767 1335.0357 + 27 -225.5820658222 0.798E-03 0.6798637966 0.0203761067 1406.3047 + 28 -225.5824894093 0.758E-03 0.6818291334 0.0204725430 1415.5968 + 29 -225.5825896425 0.738E-03 0.6821195368 0.0204976986 1506.7212 + 30 -225.5825231924 0.716E-03 0.6818782661 0.0204848939 1555.2567 + 31 -225.5825251150 0.692E-03 0.6826524794 0.0204638554 1565.3318 + 32 -225.5826933672 0.691E-03 0.6844147639 0.0204708698 1613.7797 + 33 -225.5828549608 0.689E-03 0.6849306077 0.0205145125 1630.4458 + 34 -225.5828440713 0.669E-03 0.6849893460 0.0205055278 1721.1212 + 35 -225.5826497250 0.678E-03 0.6834983627 0.0204824967 1746.8517 + 36 -225.5827518585 0.667E-03 0.6841850544 0.0205067422 1792.8914 + 37 -225.5826846941 0.652E-03 0.6837131842 0.0204956957 1794.4543 + 38 -225.5828755060 0.663E-03 0.6851193348 0.0205188241 1841.5917 + 39 -225.5829596276 0.622E-03 0.6853370764 0.0205397882 1914.1036 + 41 -225.5830226999 0.596E-03 0.6863188489 0.0205379797 1921.2106 + 42 -225.5830301025 0.581E-03 0.6858667417 0.0205544262 1962.7022 + 43 -225.5830435097 0.568E-03 0.6864266679 0.0205418557 2070.2398 + 45 -225.5831343009 0.546E-03 0.6875645561 0.0205402025 2091.6637 + 47 -225.5830394653 0.530E-03 0.6874337292 0.0205094570 2140.0617 + 48 -225.5830661787 0.519E-03 0.6873547251 0.0205204946 2173.9053 + 49 -225.5831360582 0.491E-03 0.6875814956 0.0205388572 2244.2377 + 51 -225.5831460674 0.493E-03 0.6875973734 0.0205388767 2257.7477 + 52 -225.5832040994 0.487E-03 0.6879629945 0.0205480763 2339.5389 + 54 -225.5832227063 0.477E-03 0.6880099722 0.0205525441 2388.0518 + 55 -225.5832301520 0.468E-03 0.6879129303 0.0205578772 2394.1832 + 56 -225.5833786253 0.483E-03 0.6890454426 0.0205800703 2419.2750 + 58 -225.5834420244 0.471E-03 0.6890873627 0.0205984066 2486.5001 + 59 -225.5834373794 0.462E-03 0.6892144775 0.0205943100 2497.7671 + 60 -225.5834520485 0.455E-03 0.6894429688 0.0205929367 2526.1842 + 62 -225.5834745446 0.448E-03 0.6899232778 0.0205929065 2550.6027 + 63 -225.5835419887 0.446E-03 0.6901457601 0.0206126475 2635.7657 + 68 -225.5834899322 0.430E-03 0.6900193192 0.0205974451 2682.2141 + 69 -225.5835043418 0.424E-03 0.6900743892 0.0206009588 2704.0035 + 70 -225.5835263415 0.418E-03 0.6899905662 0.0206107983 2748.0923 + 71 -225.5834484714 0.419E-03 0.6895594972 0.0205947209 2770.1326 + 72 -225.5835198156 0.420E-03 0.6899265171 0.0206083374 2783.5480 + 74 -225.5835004605 0.409E-03 0.6897182834 0.0206072733 2870.4217 + 76 -225.5835587948 0.398E-03 0.6895879292 0.0206304683 2883.5573 + 77 -225.5835201054 0.395E-03 0.6891865726 0.0206281575 2982.8715 + 80 -225.5835996023 0.386E-03 0.6897560746 0.0206386389 3003.8279 + 82 -225.5836723425 0.385E-03 0.6903435113 0.0206483963 3059.2008 + 84 -225.5838003990 0.388E-03 0.6913329143 0.0206629641 3105.8148 + 85 -225.5837946584 0.384E-03 0.6911579395 0.0206651170 3136.6978 + 86 -225.5838810277 0.389E-03 0.6918472836 0.0206763694 3186.9240 + 87 -225.5838560253 0.385E-03 0.6916344090 0.0206733442 3195.2378 + 88 -225.5838852209 0.382E-03 0.6918521460 0.0206761120 3203.5087 + 89 -225.5839319023 0.380E-03 0.6920976394 0.0206846982 3229.5686 + 91 -225.5839467334 0.380E-03 0.6922451535 0.0206871689 3266.4295 + 92 -225.5839626145 0.376E-03 0.6923472223 0.0206897903 3308.6078 + 93 -225.5839601042 0.372E-03 0.6922877950 0.0206896472 3354.9727 + 96 -225.5839184704 0.367E-03 0.6918843320 0.0206859592 3391.5378 + 97 -225.5838944798 0.364E-03 0.6917049541 0.0206830194 3417.5978 + 100 -225.5838689296 0.355E-03 0.6917629534 0.0206715245 3430.8853 + 101 -225.5838139324 0.355E-03 0.6915389898 0.0206598280 3476.4851 + 103 -225.5838042545 0.349E-03 0.6913895899 0.0206604857 3503.9015 + 104 -225.5838220190 0.346E-03 0.6915569829 0.0206624582 3569.5287 + 105 -225.5838172570 0.343E-03 0.6914924718 0.0206626931 3594.9529 + 107 -225.5838403273 0.329E-03 0.6916201038 0.0206664550 3613.1586 + 110 -225.5838223059 0.326E-03 0.6913272768 0.0206670067 3650.8205 + 111 -225.5838306564 0.323E-03 0.6912319862 0.0206719701 3744.4899 + 112 -225.5838153992 0.321E-03 0.6911462037 0.0206693825 3766.2265 + 114 -225.5838149424 0.315E-03 0.6910500605 0.0206716648 3768.8801 + 115 -225.5838307135 0.313E-03 0.6909913446 0.0206780761 3815.3658 + 117 -225.5838663366 0.308E-03 0.6912399775 0.0206832297 3850.5039 + 120 -225.5838631792 0.311E-03 0.6913010014 0.0206807648 3880.6122 + 121 -225.5838779705 0.309E-03 0.6913527840 0.0206838421 3903.3788 + 123 -225.5839289316 0.308E-03 0.6917411622 0.0206909941 3983.7526 + 124 -225.5839786743 0.298E-03 0.6919750172 0.0207017094 3985.8644 + 125 -225.5840338783 0.301E-03 0.6922727807 0.0207127403 4017.1000 + 126 -225.5839814763 0.303E-03 0.6919489920 0.0207033118 4066.2957 + 128 -225.5839646028 0.299E-03 0.6917707380 0.0207011916 4125.0292 + 131 -225.5839401217 0.293E-03 0.6916695526 0.0206943515 4155.9388 + 134 -225.5839096068 0.288E-03 0.6914710703 0.0206901515 4187.6071 + 135 -225.5838939841 0.286E-03 0.6912890622 0.0206900486 4253.9257 + 137 -225.5839065765 0.277E-03 0.6914452220 0.0206921570 4268.1013 + 138 -225.5838956037 0.275E-03 0.6913675576 0.0206908314 4361.0707 + 142 -225.5839709432 0.272E-03 0.6918558670 0.0207042457 4388.1120 + 143 -225.5839892919 0.270E-03 0.6919520229 0.0207074002 4403.1079 + 144 -225.5839722722 0.269E-03 0.6918595068 0.0207049926 4468.2094 + 147 -225.5839980826 0.265E-03 0.6921775634 0.0207061337 4482.8962 + 148 -225.5840186050 0.264E-03 0.6923814810 0.0207082295 4493.5788 + 149 -225.5840023790 0.263E-03 0.6922943692 0.0207053842 4565.3627 + 151 -225.5839434231 0.263E-03 0.6919384996 0.0206953689 4583.2162 + 153 -225.5839516530 0.262E-03 0.6920903675 0.0206947044 4618.1921 + 154 -225.5839824200 0.254E-03 0.6924625233 0.0206950694 4665.4634 + 155 -225.5839686451 0.252E-03 0.6923395482 0.0206938719 4726.4660 + 156 -225.5839445805 0.252E-03 0.6921919703 0.0206893666 4729.2738 + 157 -225.5839508733 0.250E-03 0.6922175778 0.0206908656 4747.9263 + 158 -225.5839677133 0.249E-03 0.6923716158 0.0206927175 4748.9457 + 160 -225.5839780694 0.248E-03 0.6924467438 0.0206938332 4799.7107 + 161 -225.5840032723 0.247E-03 0.6926588362 0.0206966078 4831.9537 + 162 -225.5840378847 0.248E-03 0.6928895089 0.0207025255 4843.2950 + 163 -225.5840365590 0.247E-03 0.6928597048 0.0207028667 4872.8821 + 165 -225.5840694296 0.246E-03 0.6930089116 0.0207094835 4935.0684 + 168 -225.5840403709 0.247E-03 0.6927479873 0.0207059711 4943.0305 + 169 -225.5840662248 0.245E-03 0.6928371719 0.0207117830 4974.4341 + 170 -225.5840953882 0.245E-03 0.6929805713 0.0207174222 5015.9176 + 171 -225.5840743521 0.245E-03 0.6928381834 0.0207143547 5023.9845 + 172 -225.5840550033 0.244E-03 0.6927015799 0.0207112884 5043.1003 + 173 -225.5840832481 0.244E-03 0.6928997811 0.0207155113 5074.0113 + 175 -225.5840732705 0.241E-03 0.6928782147 0.0207126035 5144.4488 + 176 -225.5840685294 0.240E-03 0.6928008992 0.0207126682 5161.1498 + 177 -225.5840832243 0.239E-03 0.6928519406 0.0207162163 5173.4259 + 181 -225.5840411244 0.238E-03 0.6925719700 0.0207102346 5182.6668 + 182 -225.5840203031 0.237E-03 0.6924528654 0.0207062111 5248.9808 + 185 -225.5840172416 0.231E-03 0.6925017015 0.0207037023 5295.3001 + 189 -225.5840298409 0.229E-03 0.6925563829 0.0207064422 5308.7497 + 190 -225.5840316939 0.228E-03 0.6926728759 0.0207049715 5355.0633 + 191 -225.5840304805 0.227E-03 0.6926833358 0.0207041516 5371.9620 + 193 -225.5840532989 0.227E-03 0.6927857407 0.0207084677 5421.3530 + 194 -225.5840472912 0.226E-03 0.6927825494 0.0207063828 5436.1839 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.387646 GB ] [ VIRT MEM : 11.809334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12246.396633 s ] [ CPU TIME: 863926.333615 s ] <<<<< .. + +* Number of generators 2621415 + +.. >>>>> [ RES MEM : 5.387646 GB ] [ VIRT MEM : 11.809334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12246.402763 s ] [ CPU TIME: 863926.774317 s ] <<<<< .. + +* Number of selectors 2621415 +* 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 0.8489052486509879 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.46894182 +# PT2 -0.11510547 0.00022634 +# rPT2 -0.11277040 0.00022175 +# +# E+PT2 -225.58404729 0.00022634 +# E+rPT2 -225.58171222 0.00022175 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 2.085696818185221E-003 + E = -225.468941824050 + Variance = 0.692782549351766 + PT norm = 0.143897125875059 + PT2 = -0.115105467180190 + rPT2 = -0.112770400103185 + E+PT2 = -225.584047291230 +/- 2.263408138669266E-004 + E+rPT2 = -225.581712224153 +/- 2.217491902404343E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.939425862584 + Vee = 238.831851398746 + Vecp = 0.000000000000000E+000 + T = 225.134282918724 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1135 -225.65133859 + -0.1162 -225.61262915 + -0.1278 -225.61502725 + -0.1629 -225.60685058 + -0.2138 -225.60592001 + -0.2716 -225.60562954 + -0.3300 -225.60525051 + =========== =================== + +* Number of unique beta determinants 549134 +* Number of unique alpha determinants 557549 + +.. >>>>> [ RES MEM : 5.017788 GB ] [ VIRT MEM : 11.744289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12537.373077 s ] [ CPU TIME: 884297.462155 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) 8.600335858762264 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4689418248 0.002086 0.316E-03 + 2 -225.4703920094 0.002450 0.202E-04 + 3 -225.4704145814 0.002471 0.386E-05 + 4 -225.4704227613 0.002504 0.120E-05 + 5 -225.4704255898 0.002509 0.115E-06 + 6 -225.4704258271 0.002507 0.145E-07 + 7 -225.4704258623 0.002506 0.183E-08 + 8 -225.4704258665 0.002505 0.191E-09 + 9 -225.4704258668 0.002505 0.190E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.220501 GB ] [ VIRT MEM : 18.124149 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15082.284571 s ] [ CPU TIME: 1062334.517504 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.376907 GB ] [ VIRT MEM : 12.106556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15082.787619 s ] [ CPU TIME: 1062341.241354 s ] <<<<< .. + +* Energy of state 1 -225.4704258668128 +* S^2 of state 1 0.2504960725742637E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.263435 GB ] [ VIRT MEM : 11.675865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15153.516318 s ] [ CPU TIME: 1063223.284233 s ] <<<<< .. + +* Number of generators 5242768 + +.. >>>>> [ RES MEM : 5.263435 GB ] [ VIRT MEM : 11.675865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15153.528088 s ] [ CPU TIME: 1063224.129684 s ] <<<<< .. + +* Number of selectors 5242768 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -225.4704258668128 + +.. >>>>> [ RES MEM : 6.101482 GB ] [ VIRT MEM : 12.515232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15157.162785 s ] [ CPU TIME: 1063409.509637 s ] <<<<< .. + +* Number of generators 5242768 + +.. >>>>> [ RES MEM : 6.101482 GB ] [ VIRT MEM : 12.515232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15157.173991 s ] [ CPU TIME: 1063409.520752 s ] <<<<< .. + +* Number of selectors 5242768 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 7409747 +* Number of fragmented tasks 54135 +* Number of threads for PT2 72 +* Memory (Gb) 18.57659448444843 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5838602199 0.133E-02 0.6863287167 0.0202986688 681.6599 + 4 -225.5835401991 0.961E-03 0.6858420551 0.0201917756 833.7849 + 5 -225.5834196525 0.813E-03 0.6834698988 0.0202198171 947.6180 + 6 -225.5838241123 0.781E-03 0.6854343662 0.0202959380 1164.0170 + 7 -225.5846054566 0.105E-02 0.6907039994 0.0204297840 1242.4074 + 8 -225.5843472667 0.974E-03 0.6873817986 0.0204512459 1384.8906 + 9 -225.5851659768 0.120E-02 0.6907957877 0.0206330113 1520.6779 + 10 -225.5846878368 0.118E-02 0.6868412211 0.0205736450 1557.2390 + 11 -225.5855701725 0.140E-02 0.6932286177 0.0207126639 1643.9249 + 12 -225.5859346953 0.133E-02 0.6944975019 0.0208000694 1757.6832 + 13 -225.5856493352 0.126E-02 0.6939260684 0.0207163812 1900.4711 + 14 -225.5854768646 0.117E-02 0.6932152830 0.0206764635 2027.2419 + 15 -225.5853797511 0.110E-02 0.6929334916 0.0206510222 2129.8701 + 16 -225.5854758762 0.103E-02 0.6925214718 0.0206903601 2132.5570 + 17 -225.5853934370 0.968E-03 0.6919991881 0.0206729984 2262.1105 + 18 -225.5854214301 0.939E-03 0.6945828311 0.0206185821 2381.0739 + 19 -225.5851802579 0.920E-03 0.6939674574 0.0205581665 2456.7490 + 20 -225.5851556102 0.873E-03 0.6938926844 0.0205521391 2610.5613 + 21 -225.5851154506 0.831E-03 0.6939807697 0.0205315082 2639.1000 + 22 -225.5848993176 0.821E-03 0.6927592366 0.0204922026 2763.8063 + 23 -225.5846730559 0.817E-03 0.6915695841 0.0204427115 2859.4579 + 24 -225.5845405652 0.793E-03 0.6903163969 0.0204353740 2932.4800 + 25 -225.5843459634 0.785E-03 0.6891294261 0.0204019800 3036.0399 + 26 -225.5843241011 0.755E-03 0.6891933569 0.0203916998 3098.0440 + 27 -225.5844090442 0.731E-03 0.6893236105 0.0204166828 3232.3507 + 28 -225.5843408502 0.707E-03 0.6889638136 0.0204011116 3313.3639 + 29 -225.5846223303 0.738E-03 0.6903769874 0.0204607871 3522.0530 + 30 -225.5845250400 0.720E-03 0.6897388240 0.0204470730 3640.1354 + 31 -225.5841548323 0.790E-03 0.6873023337 0.0203902592 3661.8989 + 32 -225.5839842174 0.784E-03 0.6857175464 0.0203768813 3828.5932 + 33 -225.5840286633 0.761E-03 0.6867069408 0.0203670492 3943.5400 + 34 -225.5837624536 0.785E-03 0.6846350431 0.0203293179 3981.7021 + 35 -225.5837610900 0.762E-03 0.6845507107 0.0203269668 4072.8474 + 36 -225.5837634633 0.741E-03 0.6845151922 0.0203262195 4195.9705 + 37 -225.5837648161 0.720E-03 0.6844161891 0.0203259538 4250.4760 + 38 -225.5835784402 0.710E-03 0.6831706318 0.0202947847 4284.0932 + 39 -225.5837308650 0.708E-03 0.6838483121 0.0203308140 4377.6238 + 40 -225.5837929731 0.693E-03 0.6840713578 0.0203471867 4504.7474 + 41 -225.5838372681 0.677E-03 0.6839060635 0.0203680245 4594.4719 + 42 -225.5838376418 0.661E-03 0.6837772534 0.0203695516 4715.0101 + 43 -225.5838871038 0.647E-03 0.6841378613 0.0203750461 4788.1472 + 44 -225.5839909706 0.640E-03 0.6847114857 0.0203986961 4834.6461 + 45 -225.5841532911 0.647E-03 0.6853521463 0.0204352445 4908.2189 + 46 -225.5839870699 0.654E-03 0.6842361673 0.0204082111 4961.9883 + 47 -225.5838406246 0.657E-03 0.6830723167 0.0203855829 5089.3979 + 48 -225.5837923901 0.645E-03 0.6825866736 0.0203841701 5113.7422 + 49 -225.5838501007 0.629E-03 0.6835670941 0.0203695954 5184.9160 + 50 -225.5839126550 0.620E-03 0.6842617729 0.0203740517 5314.9866 + 51 -225.5839670227 0.610E-03 0.6843913392 0.0203902081 5385.8464 + 52 -225.5838632655 0.607E-03 0.6839243868 0.0203701228 5496.2609 + 54 -225.5838398649 0.585E-03 0.6837073506 0.0203712094 5671.8961 + 55 -225.5838388828 0.574E-03 0.6838491388 0.0203669133 5683.4910 + 57 -225.5837892191 0.555E-03 0.6835600240 0.0203590956 5744.7671 + 58 -225.5837178028 0.550E-03 0.6833578341 0.0203388606 5872.3162 + 59 -225.5837326613 0.540E-03 0.6831995015 0.0203492428 5879.8120 + 61 -225.5836731910 0.521E-03 0.6827689411 0.0203466670 5966.0041 + 62 -225.5837979090 0.527E-03 0.6835653879 0.0203656107 6027.5859 + 63 -225.5837620558 0.520E-03 0.6829816376 0.0203686040 6100.6680 + 64 -225.5838228473 0.516E-03 0.6833772381 0.0203769514 6141.9719 + 67 -225.5838204218 0.496E-03 0.6835139657 0.0203760141 6196.8482 + 68 -225.5838718811 0.492E-03 0.6836974734 0.0203879877 6294.1530 + 69 -225.5837828365 0.493E-03 0.6830202882 0.0203746540 6408.6592 + 71 -225.5836046073 0.480E-03 0.6820890594 0.0203391546 6485.9513 + 72 -225.5835504385 0.477E-03 0.6818943035 0.0203241825 6540.0058 + 73 -225.5835720393 0.471E-03 0.6819872230 0.0203302028 6561.6437 + 74 -225.5836091704 0.466E-03 0.6822172804 0.0203374268 6695.6589 + 75 -225.5836306231 0.460E-03 0.6823897131 0.0203404746 6699.5069 + 76 -225.5835514998 0.461E-03 0.6820245070 0.0203230671 6738.6150 + 77 -225.5835863141 0.456E-03 0.6822508547 0.0203278971 6841.0599 + 78 -225.5836177840 0.451E-03 0.6823555753 0.0203348364 6969.1612 + 80 -225.5835820572 0.442E-03 0.6823736732 0.0203216239 7044.8989 + 81 -225.5835493647 0.438E-03 0.6823056699 0.0203129438 7063.0469 + 82 -225.5836331867 0.440E-03 0.6829681698 0.0203247373 7165.7889 + 84 -225.5837043328 0.435E-03 0.6835570328 0.0203317270 7253.8269 + 85 -225.5836888679 0.430E-03 0.6836085136 0.0203249048 7296.5690 + 86 -225.5836855192 0.425E-03 0.6835745693 0.0203239600 7399.2402 + 87 -225.5836681533 0.420E-03 0.6834242812 0.0203211839 7513.4954 + 89 -225.5836005340 0.400E-03 0.6831634096 0.0203013647 7524.1075 + 91 -225.5836395655 0.392E-03 0.6834977768 0.0203047052 7665.1819 + 92 -225.5836870904 0.391E-03 0.6839527242 0.0203087717 7684.8259 + 93 -225.5837079342 0.387E-03 0.6839544479 0.0203156742 7749.7209 + 94 -225.5837513985 0.385E-03 0.6841917932 0.0203239105 7778.5475 + 95 -225.5836906931 0.386E-03 0.6836519654 0.0203177397 7827.3386 + 96 -225.5837151561 0.383E-03 0.6839175281 0.0203197517 7928.6901 + 97 -225.5836905254 0.380E-03 0.6838420555 0.0203142821 7981.7429 + 100 -225.5836400718 0.375E-03 0.6833388406 0.0203105078 8024.7209 + 101 -225.5835993764 0.374E-03 0.6830133497 0.0203049194 8037.0423 + 103 -225.5836101104 0.366E-03 0.6829853932 0.0203088056 8166.8759 + 104 -225.5836452817 0.365E-03 0.6831493563 0.0203160779 8258.0919 + 105 -225.5837241521 0.360E-03 0.6836396587 0.0203316156 8351.4401 + 106 -225.5837177165 0.357E-03 0.6836037731 0.0203303932 8352.5479 + 107 -225.5837809665 0.359E-03 0.6840504986 0.0203402176 8375.6770 + 109 -225.5836741916 0.360E-03 0.6833249439 0.0203241126 8411.0102 + 110 -225.5836656899 0.357E-03 0.6833193028 0.0203212440 8484.6860 + 111 -225.5836993096 0.355E-03 0.6835236669 0.0203271173 8550.4469 + 112 -225.5837279980 0.353E-03 0.6836111967 0.0203335812 8645.8839 + 113 -225.5837215713 0.350E-03 0.6835809226 0.0203324138 8652.0165 + 114 -225.5837726125 0.351E-03 0.6839793727 0.0203381916 8723.0226 + 115 -225.5837588266 0.348E-03 0.6840076643 0.0203332520 8756.8608 + 116 -225.5838053700 0.348E-03 0.6843094771 0.0203410401 8761.9997 + 117 -225.5837811419 0.346E-03 0.6841497242 0.0203374526 8823.6869 + 118 -225.5837756347 0.343E-03 0.6841464363 0.0203364855 8884.3770 + 120 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0.6855506735 0.0203603564 11555.8400 + 173 -225.5839586102 0.263E-03 0.6855774070 0.0203636388 11592.1426 + 174 -225.5839619629 0.262E-03 0.6856009873 0.0203640730 11643.1307 + 175 -225.5839700862 0.260E-03 0.6857102515 0.0203640183 11684.6217 + 176 -225.5839535062 0.259E-03 0.6856173930 0.0203609345 11742.7220 + 177 -225.5839535625 0.258E-03 0.6855758957 0.0203619032 11779.0496 + 179 -225.5839854374 0.258E-03 0.6859657513 0.0203623077 11844.7069 + 181 -225.5839779674 0.252E-03 0.6860814791 0.0203556672 11908.8499 + 182 -225.5839651741 0.251E-03 0.6859474886 0.0203548329 11968.0107 + 183 -225.5839484879 0.250E-03 0.6858072212 0.0203528614 12010.1095 + 184 -225.5839424774 0.249E-03 0.6857196266 0.0203531168 12025.7336 + 187 -225.5838876584 0.247E-03 0.6853556876 0.0203451152 12037.4589 + 188 -225.5839135665 0.247E-03 0.6855835668 0.0203473726 12167.9263 + 190 -225.5839095647 0.246E-03 0.6854858608 0.0203486489 12219.9199 + 191 -225.5839224756 0.245E-03 0.6856076358 0.0203501427 12251.5992 + 192 -225.5839106428 0.244E-03 0.6855308400 0.0203480821 12274.8932 + 193 -225.5839266901 0.243E-03 0.6855928195 0.0203516072 12317.3838 + 194 -225.5839273204 0.242E-03 0.6855876916 0.0203520714 12448.5279 + 197 -225.5839076740 0.239E-03 0.6855031956 0.0203474777 12462.6556 + 198 -225.5839873771 0.236E-03 0.6858129045 0.0203661867 12550.3372 + 201 -225.5840011297 0.233E-03 0.6858065308 0.0203705880 12581.8079 + 202 -225.5840074345 0.232E-03 0.6858200802 0.0203719061 12617.7409 + 203 -225.5840216002 0.231E-03 0.6858687866 0.0203752869 12645.8511 + 204 -225.5840004461 0.231E-03 0.6857012781 0.0203723600 12681.4804 + 205 -225.5839810983 0.231E-03 0.6855698009 0.0203690313 12720.0831 + 206 -225.5839679334 0.230E-03 0.6855179054 0.0203661468 12799.3901 + 207 -225.5839719685 0.229E-03 0.6855894674 0.0203661527 12851.7690 + 208 -225.5839796691 0.228E-03 0.6856398892 0.0203672176 12860.4185 + 209 -225.5839542673 0.228E-03 0.6854653371 0.0203632934 12863.7340 + 212 -225.5839885975 0.230E-03 0.6856470613 0.0203695694 12933.6482 + 213 -225.5840074742 0.229E-03 0.6857503678 0.0203730682 13004.7849 + 215 -225.5840004708 0.228E-03 0.6855949626 0.0203748361 13020.8260 + 216 -225.5840116763 0.227E-03 0.6856337629 0.0203772103 13090.2679 + 217 -225.5840269822 0.226E-03 0.6856894884 0.0203808862 13141.7140 + 218 -225.5840387376 0.225E-03 0.6857514095 0.0203832942 13219.1348 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.670895 GB ] [ VIRT MEM : 12.550816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28399.599856 s ] [ CPU TIME: 1997986.788891 s ] <<<<< .. + +* Number of generators 5242768 + +.. >>>>> [ RES MEM : 6.670895 GB ] [ VIRT MEM : 12.550816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28399.611028 s ] [ CPU TIME: 1997986.799980 s ] <<<<< .. + +* Number of selectors 5242768 +* 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 0.8508637386507135 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.47042587 +# PT2 -0.11358059 0.00021829 +# rPT2 -0.11131258 0.00021393 +# +# E+PT2 -225.58400645 0.00021829 +# E+rPT2 -225.58173845 0.00021393 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 2.504960725742637E-003 + E = -225.470425866813 + Variance = 0.685634500479369 + PT norm = 0.142741358739979 + PT2 = -0.113580585708092 + rPT2 = -0.111312581235629 + E+PT2 = -225.584006452521 +/- 2.182881063807722E-004 + E+rPT2 = -225.581738448048 +/- 2.139292769340779E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.940619132566 + Vee = 238.828217793643 + Vecp = 0.000000000000000E+000 + T = 225.137625751046 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1128 -225.58374079 + -0.1135 -225.60179871 + -0.1162 -225.60745506 + -0.1278 -225.61388865 + -0.1629 -225.60690305 + -0.2138 -225.60599494 + -0.2716 -225.60570051 + =========== =================== + +* Number of unique beta determinants 950253 +* Number of unique alpha determinants 968758 + +.. >>>>> [ RES MEM : 7.718277 GB ] [ VIRT MEM : 15.161880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29239.455719 s ] [ CPU TIME: 2056407.263804 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 72 +* Memory(Gb) 16.76823606714606 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4704258673 0.002505 0.311E-03 + 2 -225.4719171172 0.003014 0.120E-04 + 3 -225.4719303911 0.003031 0.198E-05 + 4 -225.4719338606 0.003050 0.343E-06 + 5 -225.4719349892 0.003055 0.781E-07 + 6 -225.4719351469 0.003055 0.632E-08 + 7 -225.4719351650 0.003052 0.117E-08 + 8 -225.4719351674 0.003052 0.136E-09 + 9 -225.4719351678 0.003052 0.166E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.088837 GB ] [ VIRT MEM : 27.856239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36594.405666 s ] [ CPU TIME: 2568841.222369 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.401566 GB ] [ VIRT MEM : 15.823021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36595.361424 s ] [ CPU TIME: 2568847.866875 s ] <<<<< .. + +* Energy of state 1 -225.4719351677995 +* S^2 of state 1 0.3052006978681041E-02 +* Saved determinants 10485760 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.467560 GB ] [ VIRT MEM : 14.315590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36725.421758 s ] [ CPU TIME: 2570496.359232 s ] <<<<< .. + +* Number of generators 10485533 + +.. >>>>> [ RES MEM : 7.467560 GB ] [ VIRT MEM : 14.315590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36725.444680 s ] [ CPU TIME: 2570498.005881 s ] <<<<< .. + +* Number of selectors 10485533 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -225.4719351677995 + +.. >>>>> [ RES MEM : 8.521282 GB ] [ VIRT MEM : 15.369801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36732.552880 s ] [ CPU TIME: 2570858.648722 s ] <<<<< .. + +* Number of generators 10485533 + +.. >>>>> [ RES MEM : 8.521282 GB ] [ VIRT MEM : 15.369801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36732.574835 s ] [ CPU TIME: 2570858.670567 s ] <<<<< .. + +* Number of selectors 10485533 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* Number of tasks 13040953 +* Number of fragmented tasks 54473 +* Number of threads for PT2 72 +* Memory (Gb) 18.33211432736367 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5806309896 0.297E-02 0.6511677671 0.0196069872 1225.8223 + 4 -225.5819612202 0.247E-02 0.6620560306 0.0197766040 1435.6978 + 5 -225.5810551716 0.224E-02 0.6562509911 0.0196263439 1711.4417 + 6 -225.5815321319 0.187E-02 0.6599749001 0.0197247472 2047.0332 + 7 -225.5817431305 0.158E-02 0.6591449637 0.0197969061 2290.1082 + 8 -225.5830335716 0.198E-02 0.6688218721 0.0199850179 2555.0863 + 9 -225.5836365177 0.185E-02 0.6730462192 0.0200682183 2848.5248 + 10 -225.5837317098 0.164E-02 0.6740215444 0.0200635114 2940.1460 + 11 -225.5834114318 0.151E-02 0.6725712526 0.0200088782 3172.6452 + 12 -225.5837173493 0.141E-02 0.6749700372 0.0200409630 3327.0002 + 13 -225.5835453964 0.131E-02 0.6747820983 0.0199788042 3578.0124 + 14 -225.5833843989 0.122E-02 0.6737930493 0.0199451155 3757.3147 + 15 -225.5839821589 0.129E-02 0.6774203113 0.0200499170 4037.1357 + 16 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19777.0995 + 155 -225.5844910584 0.256E-03 0.6813546811 0.0201285444 19927.2123 + 156 -225.5845137208 0.255E-03 0.6814922829 0.0201324202 20075.8191 + 158 -225.5845199919 0.252E-03 0.6815718815 0.0201327240 20086.7085 + 159 -225.5845290744 0.251E-03 0.6816828527 0.0201330655 20242.5783 + 160 -225.5845089689 0.250E-03 0.6815274140 0.0201296750 20299.6052 + 161 -225.5845015988 0.249E-03 0.6814256661 0.0201300160 20318.9753 + 162 -225.5845041654 0.247E-03 0.6814751944 0.0201296924 20367.2482 + 163 -225.5844967753 0.246E-03 0.6814516917 0.0201277377 20560.1552 + 165 -225.5844868117 0.243E-03 0.6813503694 0.0201282305 20749.7273 + 167 -225.5844687729 0.241E-03 0.6812383163 0.0201253625 20800.0570 + 168 -225.5844511219 0.240E-03 0.6811516741 0.0201217600 20872.7194 + 169 -225.5844557206 0.228E-03 0.6812774729 0.0201214477 20988.6113 + 170 -225.5844666164 0.227E-03 0.6813237710 0.0201236181 21112.6075 + 171 -225.5844765113 0.226E-03 0.6814258138 0.0201250665 21223.3408 + 172 -225.5844610820 0.225E-03 0.6813413312 0.0201223791 21386.9614 + 173 -225.5844607743 0.224E-03 0.6813153235 0.0201231540 21424.2377 + 174 -225.5844840145 0.224E-03 0.6814698355 0.0201271966 21473.8518 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.272049 GB ] [ VIRT MEM : 17.161625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58247.496443 s ] [ CPU TIME: 4109288.679803 s ] <<<<< .. + +* Number of generators 10485533 + +.. >>>>> [ RES MEM : 11.272049 GB ] [ VIRT MEM : 17.161625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58247.520113 s ] [ CPU TIME: 4109288.702704 s ] <<<<< .. + +* Number of selectors 10485533 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.47193517 +# PT2 -0.11254885 0.00022362 +# rPT2 -0.11032825 0.00021921 +# +# E+PT2 -225.58448401 0.00022362 +# E+rPT2 -225.58226342 0.00021921 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 3.052006978681041E-003 + E = -225.471935167799 + Variance = 0.681469835530987 + PT norm = 0.141870351447676 + PT2 = -0.112548846691349 + rPT2 = -0.110328248344197 + E+PT2 = -225.584484014491 +/- 2.236226555105656E-004 + E+rPT2 = -225.582263416144 +/- 2.192105614393205E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.941022089662 + Vee = 238.824017585071 + Vecp = 0.000000000000000E+000 + T = 225.140719615728 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1113 -225.64110409 + -0.1128 -225.60529914 + -0.1135 -225.61080307 + -0.1162 -225.61011468 + -0.1278 -225.61396928 + -0.1629 -225.60718178 + -0.2138 -225.60618415 + =========== =================== + +Wall time: 16:11:24 + diff --git a/imidazole/cc-pvdz/imidazole.natorb.out b/imidazole/cc-pvdz/imidazole.natorb.out new file mode 100644 index 0000000..4547f95 --- /dev/null +++ b/imidazole/cc-pvdz/imidazole.natorb.out @@ -0,0 +1,214 @@ +Date: 29/10/2020 03:20:28 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : imidazole + + +Task server running : tcp://172.28.0.238:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.027578 s ] [ CPU TIME: 0.021544 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.029817 s ] [ CPU TIME: 0.022395 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044630 s ] [ CPU TIME: 0.023441 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045266 s ] [ CPU TIME: 0.023881 s ] <<<<< .. + +* mo_num 90 + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011032 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.101769 s ] [ CPU TIME: 1.359214 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011032 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119288 s ] [ CPU TIME: 2.424758 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 10485760 +* Dimension of the psi arrays 10485760 +* N_int 2 + Read psi_det +* Number of unique beta determinants 950253 +* Number of unique alpha determinants 968758 + Read psi_coef 10485760 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.212677 GB ] [ VIRT MEM : 7.142673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.547786 s ] [ CPU TIME: 3695.789602 s ] <<<<< .. + +* Number of active MOs 85 +* Number of core MOs 5 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 5 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + +.. >>>>> [ RES MEM : 2.212845 GB ] [ VIRT MEM : 7.142673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.551779 s ] [ CPU TIME: 3696.074213 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 2.0000000000 10.0000000000 + 6 1.9885799357 11.9885799357 + 7 1.9860205969 13.9746005326 + 8 1.9843574478 15.9589579804 + 9 1.9798705610 17.9388285414 + 10 1.9795557503 19.9183842917 + 11 1.9791071183 21.8974914100 + 12 1.9749448933 23.8724363034 + 13 1.9741694381 25.8466057414 + 14 1.9736442220 27.8202499634 + 15 1.9718914667 29.7921414301 + 16 1.9711316607 31.7632730907 + 17 1.9553359976 33.7186090883 + 18 1.9401612494 35.6587703377 + 19 0.0508353951 35.7096057328 + 20 0.0400727162 35.7496784490 + 21 0.0194433540 35.7691218030 + 22 0.0172578591 35.7863796621 + 23 0.0158980485 35.8022777106 + 24 0.0156305442 35.8179082548 + 25 0.0133319551 35.8312402099 + 26 0.0127684787 35.8440086886 + 27 0.0118427946 35.8558514831 + 28 0.0108024742 35.8666539573 + 29 0.0097314824 35.8763854397 + 30 0.0074810417 35.8838664814 + 31 0.0072307737 35.8910972551 + 32 0.0066575415 35.8977547966 + 33 0.0056958311 35.9034506277 + 34 0.0056267786 35.9090774063 + 35 0.0055975350 35.9146749413 + 36 0.0054559949 35.9201309362 + 37 0.0051706825 35.9253016186 + 38 0.0051168771 35.9304184958 + 39 0.0050441615 35.9354626573 + 40 0.0048518708 35.9403145281 + 41 0.0044467106 35.9447612387 + 42 0.0043895478 35.9491507865 + 43 0.0040704060 35.9532211925 + 44 0.0032325404 35.9564537329 + 45 0.0031425373 35.9595962701 + 46 0.0029175943 35.9625138644 + 47 0.0026641351 35.9651779995 + 48 0.0024173276 35.9675953271 + 49 0.0022885091 35.9698838361 + 50 0.0022184877 35.9721023239 + 51 0.0021060300 35.9742083539 + 52 0.0020217646 35.9762301185 + 53 0.0017622695 35.9779923881 + 54 0.0016013678 35.9795937559 + 55 0.0015478211 35.9811415770 + 56 0.0012477552 35.9823893322 + 57 0.0011294411 35.9835187733 + 58 0.0011081297 35.9846269030 + 59 0.0010417993 35.9856687023 + 60 0.0010232923 35.9866919946 + 61 0.0009952824 35.9876872770 + 62 0.0009570383 35.9886443153 + 63 0.0009405703 35.9895848856 + 64 0.0009341338 35.9905190194 + 65 0.0008551737 35.9913741931 + 66 0.0007492813 35.9921234744 + 67 0.0007365546 35.9928600290 + 68 0.0007266091 35.9935866381 + 69 0.0006349265 35.9942215646 + 70 0.0005869170 35.9948084816 + 71 0.0005204093 35.9953288909 + 72 0.0004878908 35.9958167817 + 73 0.0004790242 35.9962958059 + 74 0.0004345460 35.9967303519 + 75 0.0003987616 35.9971291134 + 76 0.0003675210 35.9974966344 + 77 0.0003245943 35.9978212288 + 78 0.0003087542 35.9981299830 + 79 0.0002648503 35.9983948333 + 80 0.0002616593 35.9986564925 + 81 0.0002262765 35.9988827690 + 82 0.0001824563 35.9990652253 + 83 0.0001782590 35.9992434843 + 84 0.0001494122 35.9993928964 + 85 0.0001304700 35.9995233664 + 86 0.0001210330 35.9996443994 + 87 0.0001129960 35.9997573954 + 88 0.0000926426 35.9998500380 + 89 0.0000844096 35.9999344475 + 90 0.0000655525 36.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 2.215916 GB ] [ VIRT MEM : 7.224915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.581871 s ] [ CPU TIME: 3698.204640 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.215916 GB ] [ VIRT MEM : 7.224915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.582872 s ] [ CPU TIME: 3698.275495 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:02:25 + diff --git a/imidazole/cc-pvdz/imidazole.nofci.out b/imidazole/cc-pvdz/imidazole.nofci.out new file mode 100644 index 0000000..31a6211 --- /dev/null +++ b/imidazole/cc-pvdz/imidazole.nofci.out @@ -0,0 +1,4338 @@ +Date: 29/10/2020 03:22:54 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : imidazole + + +Task server running : tcp://172.28.0.238:41279 +* mo_num 90 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001074 s ] [ CPU TIME: 0.159626 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.008604 s ] [ CPU TIME: 0.648715 s ] <<<<< .. + +* N_int 2 + MO map initialized: 8386560 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.026399 s ] [ CPU TIME: 1.816379 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.028963 s ] [ CPU TIME: 1.985954 s ] <<<<< .. + + AO map initialized : 10399080 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.034639 s ] [ CPU TIME: 2.350752 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011349 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038460 s ] [ CPU TIME: 2.600426 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011387 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043201 s ] [ CPU TIME: 2.894963 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047093 s ] [ CPU TIME: 3.138939 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011604 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051592 s ] [ CPU TIME: 3.450832 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011604 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053137 s ] [ CPU TIME: 3.560809 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013077 GB ] [ VIRT MEM : 5.002682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.145238 s ] [ CPU TIME: 9.378656 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013237 GB ] [ VIRT MEM : 5.002682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.149984 s ] [ CPU TIME: 9.695262 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013256 GB ] [ VIRT MEM : 5.002682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.153998 s ] [ CPU TIME: 9.962464 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.013271 GB ] [ VIRT MEM : 5.002682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.157243 s ] [ CPU TIME: 10.178549 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.220470 1.090138 0.000000 +C 6.000000 -0.807622 -0.859083 0.000000 +C 6.000000 0.551194 -1.021351 0.000000 +N 7.000000 -1.007266 0.502268 0.000000 +N 7.000000 1.186497 0.201529 0.000000 +H 1.000000 0.346620 2.157711 0.000000 +H 1.000000 -1.891812 0.974232 0.000000 +H 1.000000 -1.621208 -1.558740 0.000000 +H 1.000000 1.104255 -1.942086 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 67.8052654266357 MB + Number of AO integrals : 5515596 + cpu time : 258.698570000000 s + wall time : 4.08543395996094 s ( x 63.3221764285901 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.087067 GB ] [ VIRT MEM : 5.138603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.159516 s ] [ CPU TIME: 262.630833 s ] <<<<< .. + + Buffers : 25.31765 MB / core + 16.84211 % in 3.69443988800049 s 93.2782287597656 MB + Molecular integrals provided: + Size of MO map 93.2102127075195 MB + Number of MO integrals: 4874209 + cpu time : 297.615628000000 s + wall time : 4.49402189254761 s ( x 66.2247837496148 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.682873 GB ] [ VIRT MEM : 5.807007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.635410 s ] [ CPU TIME: 560.059666 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.682873 GB ] [ VIRT MEM : 5.807007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.637174 s ] [ CPU TIME: 560.185187 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.683815 GB ] [ VIRT MEM : 5.807007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.658165 s ] [ CPU TIME: 561.673794 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.683815 GB ] [ VIRT MEM : 5.807007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.658956 s ] [ CPU TIME: 561.730316 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.686832 GB ] [ VIRT MEM : 5.809994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.683312 s ] [ CPU TIME: 563.459978 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.686905 GB ] [ VIRT MEM : 5.809994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.749303 s ] [ CPU TIME: 568.111892 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.686905 GB ] [ VIRT MEM : 5.809994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.750086 s ] [ CPU TIME: 568.167981 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.686905 GB ] [ VIRT MEM : 5.812981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.751066 s ] [ CPU TIME: 568.236222 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.698681 GB ] [ VIRT MEM : 5.836441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.753573 s ] [ CPU TIME: 568.409740 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.698681 GB ] [ VIRT MEM : 5.836441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.754351 s ] [ CPU TIME: 568.465599 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.698681 GB ] [ VIRT MEM : 5.836441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.763735 s ] [ CPU TIME: 569.130560 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.698681 GB ] [ VIRT MEM : 5.836441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.764445 s ] [ CPU TIME: 569.181634 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.293640 GB ] [ VIRT MEM : 7.722313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.130065 s ] [ CPU TIME: 593.695265 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.293640 GB ] [ VIRT MEM : 7.722313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.165036 s ] [ CPU TIME: 594.289564 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.296345 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.192283 s ] [ CPU TIME: 595.168381 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.296345 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.193086 s ] [ CPU TIME: 595.224181 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.296803 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.199012 s ] [ CPU TIME: 595.616222 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.296803 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.212976 s ] [ CPU TIME: 596.605718 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.296982 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.218333 s ] [ CPU TIME: 596.988411 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.296982 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.219078 s ] [ CPU TIME: 597.041734 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.296982 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.220256 s ] [ CPU TIME: 597.125449 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.296982 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.221027 s ] [ CPU TIME: 597.180588 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.296982 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.221372 s ] [ CPU TIME: 597.205646 s ] <<<<< .. + +* Nuclear repulsion energy 163.5043497210638 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.296982 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.222552 s ] [ CPU TIME: 597.289308 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.302101 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.231172 s ] [ CPU TIME: 597.905840 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.302101 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.231942 s ] [ CPU TIME: 597.960894 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.302101 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.232923 s ] [ CPU TIME: 598.030915 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.302803 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.249172 s ] [ CPU TIME: 599.182084 s ] <<<<< .. + +* Energy of state 1 -224.8337650274628 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.303326 GB ] [ VIRT MEM : 7.791786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.341560 s ] [ CPU TIME: 605.726932 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.303326 GB ] [ VIRT MEM : 7.791786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.342455 s ] [ CPU TIME: 605.791146 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.303967 GB ] [ VIRT MEM : 7.794773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.343442 s ] [ CPU TIME: 605.861033 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.303967 GB ] [ VIRT MEM : 7.794773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.343824 s ] [ CPU TIME: 605.888532 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.303967 GB ] [ VIRT MEM : 7.794773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.344196 s ] [ CPU TIME: 605.915440 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8337650274628 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 85 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.306450 GB ] [ VIRT MEM : 7.805496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.376676 s ] [ CPU TIME: 607.736837 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.306770 GB ] [ VIRT MEM : 7.805496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.797670 s ] [ CPU TIME: 620.793392 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.307121 GB ] [ VIRT MEM : 7.805496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.804485 s ] [ CPU TIME: 621.251743 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.307152 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.847050 s ] [ CPU TIME: 624.225707 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.2409109981510442E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.83376503 +# PT2 -0.96958766 0.00000000 +# rPT2 -0.66228686 0.00000000 +# +# E+PT2 -225.80335269 0.00000000 +# E+rPT2 -225.49605189 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -224.833765027463 + Variance = 2.45989528361614 + PT norm = 0.681175113692903 + PT2 = -0.969587658432539 + rPT2 = -0.662286862059534 + E+PT2 = -225.803352685895 +/- 0.000000000000000E+000 + E+rPT2 = -225.496051889522 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.307152 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.849110 s ] [ CPU TIME: 624.371405 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.870895080993 + Vee = 239.797683117410 + Vecp = 0.000000000000000E+000 + T = 224.735097215057 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.307186 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.880218 s ] [ CPU TIME: 626.541592 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.307186 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.883375 s ] [ CPU TIME: 626.753908 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.307186 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.886871 s ] [ CPU TIME: 626.991770 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.307590 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.912350 s ] [ CPU TIME: 628.756396 s ] <<<<< .. + +* Energy of state 1 -224.8588479611232 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.307762 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.963307 s ] [ CPU TIME: 632.319097 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.307762 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.963689 s ] [ CPU TIME: 632.346285 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8588479611232 + +.. >>>>> [ RES MEM : 1.311283 GB ] [ VIRT MEM : 7.808491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.970573 s ] [ CPU TIME: 632.833348 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.311283 GB ] [ VIRT MEM : 7.808491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.970960 s ] [ CPU TIME: 632.861126 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4436166398227215E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -225.7695211458 0.00 2.4120432791 0.4030961656 0.2914 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.314957 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.282447 s ] [ CPU TIME: 647.715179 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.314957 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.282829 s ] [ CPU TIME: 647.742393 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3492931521420727E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.85884796 +# PT2 -0.91067318 0.00000000 +# rPT2 -0.64904545 0.00000000 +# +# E+PT2 -225.76952115 0.00000000 +# E+rPT2 -225.50789341 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -224.858847961123 + Variance = 2.41204327911928 + PT norm = 0.634898547496820 + PT2 = -0.910673184665281 + rPT2 = -0.649045451754225 + E+PT2 = -225.769521145788 +/- 0.000000000000000E+000 + E+rPT2 = -225.507893412877 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.940097402876 + Vee = 239.792138224493 + Vecp = 0.000000000000000E+000 + T = 224.784761496196 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6623 -226.08832153 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.314976 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.324272 s ] [ CPU TIME: 650.584289 s ] <<<<< .. + +* Energy of state 1 -224.8719506438153 +* S^2 of state 1 0.2877022601510184E-02 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 7 +* Number of unique alpha determinants 7 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.315147 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.373968 s ] [ CPU TIME: 654.053567 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.315147 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.374337 s ] [ CPU TIME: 654.080159 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8719506438153 + +.. >>>>> [ RES MEM : 1.315147 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.378672 s ] [ CPU TIME: 654.386235 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.315147 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.379039 s ] [ CPU TIME: 654.412499 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4490318521857261E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -225.7501111883 0.00 2.3832604839 0.3698755364 0.2968 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.315434 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.693331 s ] [ CPU TIME: 670.100452 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.315434 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.693706 s ] [ CPU TIME: 670.127446 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5400160059569870E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.87195064 +# PT2 -0.87816054 0.00000000 +# rPT2 -0.64105134 0.00000000 +# +# E+PT2 -225.75011119 0.00000000 +# E+rPT2 -225.51300198 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 2.877022601510184E-003 + E = -224.871950643815 + Variance = 2.38326048390421 + PT norm = 0.608173936008347 + PT2 = -0.878160544451016 + rPT2 = -0.641051337213623 + E+PT2 = -225.750111188266 +/- 0.000000000000000E+000 + E+rPT2 = -225.513001981029 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.973991313152 + Vee = 239.786573701369 + Vecp = 0.000000000000000E+000 + T = 224.811117246904 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6490 -225.92266016 + -0.6623 -226.03140516 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.315475 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.735854 s ] [ CPU TIME: 673.062634 s ] <<<<< .. + +* Energy of state 1 -224.8876879016392 +* S^2 of state 1 0.6318957166565888E-02 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 12 +* Number of unique alpha determinants 12 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.315571 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.786496 s ] [ CPU TIME: 676.587896 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.315571 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.786873 s ] [ CPU TIME: 676.615488 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8876879016392 + +.. >>>>> [ RES MEM : 1.315571 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.791214 s ] [ CPU TIME: 676.922456 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.315571 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.791594 s ] [ CPU TIME: 676.949425 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4598622769117355E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -225.7320203587 0.00 2.3450927106 0.3432555676 0.3258 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.315750 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.133941 s ] [ CPU TIME: 694.275461 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.315750 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.134264 s ] [ CPU TIME: 694.296762 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7685557899979600E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.88768790 +# PT2 -0.84433246 0.00000000 +# rPT2 -0.62857172 0.00000000 +# +# E+PT2 -225.73202036 0.00000000 +# E+rPT2 -225.51625962 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 6.318957166565888E-003 + E = -224.887687901639 + Variance = 2.34509271062336 + PT norm = 0.585880164908812 + PT2 = -0.844332457105492 + rPT2 = -0.628571715949005 + E+PT2 = -225.732020358745 +/- 0.000000000000000E+000 + E+rPT2 = -225.516259617588 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.007826700614 + Vee = 239.774857391370 + Vecp = 0.000000000000000E+000 + T = 224.840931686541 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6411 -225.68033977 + -0.6490 -225.76545605 + -0.6623 -225.89806179 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.316097 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.193666 s ] [ CPU TIME: 698.177766 s ] <<<<< .. + +* Energy of state 1 -224.9031219116346 +* S^2 of state 1 0.9692747649463870E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 19 +* Number of unique alpha determinants 19 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.316189 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.246259 s ] [ CPU TIME: 701.858631 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.316189 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.246644 s ] [ CPU TIME: 701.886548 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9031219116346 + +.. >>>>> [ RES MEM : 1.316189 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.250989 s ] [ CPU TIME: 702.198125 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.316189 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.251367 s ] [ CPU TIME: 702.225663 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4815231263637543E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -225.7146121318 0.00 2.3010977970 0.3213774223 0.3886 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.316494 GB ] [ VIRT MEM : 7.810902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.657918 s ] [ CPU TIME: 724.804845 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.316494 GB ] [ VIRT MEM : 7.810902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.658301 s ] [ CPU TIME: 724.829686 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9937853482597088E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.90312191 +# PT2 -0.81149022 0.00000000 +# rPT2 -0.61412448 0.00000000 +# +# E+PT2 -225.71461213 0.00000000 +# E+rPT2 -225.51724639 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 9.692747649463870E-003 + E = -224.903121911635 + Variance = 2.30109779702763 + PT norm = 0.566901598391753 + PT2 = -0.811490220136680 + rPT2 = -0.614124478341167 + E+PT2 = -225.714612131771 +/- 0.000000000000000E+000 + E+rPT2 = -225.517246389976 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.027551280961 + Vee = 239.754975883635 + Vecp = 0.000000000000000E+000 + T = 224.865103764628 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6286 -225.55919220 + -0.6411 -225.61301595 + -0.6490 -225.67414994 + -0.6623 -225.78213968 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.317150 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.703388 s ] [ CPU TIME: 727.831629 s ] <<<<< .. + +* Energy of state 1 -224.9215026888852 +* S^2 of state 1 0.9538293509899544E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 34 +* Number of unique alpha determinants 34 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.317318 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.760114 s ] [ CPU TIME: 731.789410 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.317318 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.760499 s ] [ CPU TIME: 731.816734 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9215026888852 + +.. >>>>> [ RES MEM : 1.317318 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.765252 s ] [ CPU TIME: 732.153467 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.317318 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.765646 s ] [ CPU TIME: 732.181602 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5248448252677918E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 77 -225.6989964750 0.00 2.2535440350 0.2996152951 0.6648 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.317776 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.447955 s ] [ CPU TIME: 775.240994 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.317776 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.448331 s ] [ CPU TIME: 775.267366 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1258716889215296 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.92150269 +# PT2 -0.77749379 0.00000000 +# rPT2 -0.59824918 0.00000000 +# +# E+PT2 -225.69899648 0.00000000 +# E+rPT2 -225.51975187 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 9.538293509899544E-003 + E = -224.921502688885 + Variance = 2.25354403503053 + PT norm = 0.547371258899623 + PT2 = -0.777493786120472 + rPT2 = -0.598249181177095 + E+PT2 = -225.698996475006 +/- 0.000000000000000E+000 + E+rPT2 = -225.519751870062 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.038198486809 + Vee = 239.729866029814 + Vecp = 0.000000000000000E+000 + T = 224.882480047046 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6141 -225.61416909 + -0.6286 -225.58885656 + -0.6411 -225.60809717 + -0.6490 -225.64528457 + -0.6623 -225.72097699 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.318748 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.499256 s ] [ CPU TIME: 778.747155 s ] <<<<< .. + +* Energy of state 1 -224.9458093479920 +* S^2 of state 1 0.1779208651099716E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 57 +* Number of unique alpha determinants 57 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.318817 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.552981 s ] [ CPU TIME: 782.425145 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.318817 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.553354 s ] [ CPU TIME: 782.452114 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9458093479920 + +.. >>>>> [ RES MEM : 1.318817 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.557783 s ] [ CPU TIME: 782.765048 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.318817 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.558156 s ] [ CPU TIME: 782.791741 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6114882230758667E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 140 -225.6742785538 0.585E-02 2.1720727239 0.2709880357 1.0102 + 154 -225.6805699868 0.00 2.1909564943 0.2728535354 1.0267 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.319378 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.602310 s ] [ CPU TIME: 850.899445 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.319378 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.602694 s ] [ CPU TIME: 850.924741 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1606099481231850 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.94580935 +# PT2 -0.73476064 0.00000000 +# rPT2 -0.57725466 0.00000000 +# +# E+PT2 -225.68056999 0.00000000 +# E+rPT2 -225.52306401 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.779208651099716E-002 + E = -224.945809347992 + Variance = 2.19095649430931 + PT norm = 0.522353841184184 + PT2 = -0.734760638816985 + rPT2 = -0.577254663150350 + E+PT2 = -225.680569986809 +/- 0.000000000000000E+000 + E+rPT2 = -225.523064011142 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.055704001296 + Vee = 239.699371177740 + Vecp = 0.000000000000000E+000 + T = 224.906173754501 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5982 -225.61413297 + -0.6141 -225.61414735 + -0.6286 -225.60155526 + -0.6411 -225.60912840 + -0.6490 -225.63146651 + -0.6623 -225.68243378 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.326771 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.699256 s ] [ CPU TIME: 857.516727 s ] <<<<< .. + +* Energy of state 1 -224.9753569165813 +* S^2 of state 1 0.1983171532124476E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 116 +* Number of unique alpha determinants 116 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.326939 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.753745 s ] [ CPU TIME: 861.236404 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.326939 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.754115 s ] [ CPU TIME: 861.263333 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9753569165813 + +.. >>>>> [ RES MEM : 1.326939 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.758785 s ] [ CPU TIME: 861.598144 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.326939 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.759152 s ] [ CPU TIME: 861.624815 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7847750186920166E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 141 -225.6544776112 0.538E-02 2.0782081605 0.2446708791 1.0125 + 313 -225.6638963090 0.00 2.1139035607 0.2470513413 1.6607 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.326962 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.438065 s ] [ CPU TIME: 976.319810 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.326962 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.438469 s ] [ CPU TIME: 976.348514 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2022732152096855 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.97535692 +# PT2 -0.68853939 0.00000000 +# rPT2 -0.55213396 0.00000000 +# +# E+PT2 -225.66389631 0.00000000 +# E+rPT2 -225.52749087 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.983171532124476E-002 + E = -224.975356916581 + Variance = 2.11390356067851 + PT norm = 0.497042595091844 + PT2 = -0.688539392449112 + rPT2 = -0.552133957621715 + E+PT2 = -225.663896309030 +/- 0.000000000000000E+000 + E+rPT2 = -225.527490874203 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.054044596129 + Vee = 239.651366026065 + Vecp = 0.000000000000000E+000 + T = 224.922971932419 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5773 -225.62478995 + -0.5982 -225.62023584 + -0.6141 -225.61843655 + -0.6286 -225.61040070 + -0.6411 -225.61316919 + -0.6490 -225.62665064 + -0.6623 -225.66058484 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.336926 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.624631 s ] [ CPU TIME: 989.588856 s ] <<<<< .. + +* Energy of state 1 -225.0122901101165 +* S^2 of state 1 0.3027728901732866E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 186 +* Number of unique alpha determinants 185 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.336926 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.690849 s ] [ CPU TIME: 993.897218 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.336926 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.691224 s ] [ CPU TIME: 993.924228 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.0122901101165 + +.. >>>>> [ RES MEM : 1.336926 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.696136 s ] [ CPU TIME: 994.271409 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.336926 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.696517 s ] [ CPU TIME: 994.297963 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1131348609924316E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5237732658 0.127 1.9834484283 0.1595114251 1.0850 + 385 -225.6416446443 0.522E-02 2.0166093872 0.2156434694 2.1471 + 628 -225.6438197901 0.00 2.0130376973 0.2170815501 3.0721 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.337646 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.786305 s ] [ CPU TIME: 1207.837242 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.337646 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.786697 s ] [ CPU TIME: 1207.864232 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2542796999497264 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.01229011 +# PT2 -0.63152968 0.00000000 +# rPT2 -0.51888855 0.00000000 +# +# E+PT2 -225.64381979 0.00000000 +# E+rPT2 -225.53117866 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 3.027728901732866E-002 + E = -225.012290110117 + Variance = 2.01303769731085 + PT norm = 0.465920111240351 + PT2 = -0.631529679979264 + rPT2 = -0.518888549373749 + E+PT2 = -225.643819790096 +/- 0.000000000000000E+000 + E+rPT2 = -225.531178659490 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.054431331042 + Vee = 239.589850225820 + Vecp = 0.000000000000000E+000 + T = 224.947941274042 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5521 -225.58873697 + -0.5773 -225.60282027 + -0.5982 -225.60718760 + -0.6141 -225.60910457 + -0.6286 -225.60620487 + -0.6411 -225.60852839 + -0.6490 -225.61759484 + =========== =================== + +* Number of unique alpha determinants 317 +* Number of unique beta determinants 316 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.337688 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.835744 s ] [ CPU TIME: 1211.231256 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.337688 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.836666 s ] [ CPU TIME: 1211.295711 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.337688 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.837720 s ] [ CPU TIME: 1211.369164 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.337688 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.838473 s ] [ CPU TIME: 1211.422561 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.337688 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.838827 s ] [ CPU TIME: 1211.447350 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2758584916591644E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.0123579147 0.030328 0.211E-01 + 2 -225.0574383577 0.037418 0.192E-02 + 3 -225.0580994596 0.036093 0.770E-04 + 4 -225.0581732164 0.036504 0.113E-05 + 5 -225.0581751394 0.036514 0.198E-07 + 6 -225.0581751739 0.036507 0.420E-09 + 7 -225.0581751747 0.036506 0.870E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.338528 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.866308 s ] [ CPU TIME: 1213.390443 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.338528 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.866709 s ] [ CPU TIME: 1213.418708 s ] <<<<< .. + +* Energy of state 1 -225.0581751746660 +* S^2 of state 1 0.3650624841573746E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.338772 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.947062 s ] [ CPU TIME: 1218.233707 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.338772 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.947442 s ] [ CPU TIME: 1218.260980 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 61 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.0581751746660 + +.. >>>>> [ RES MEM : 1.338772 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.958108 s ] [ CPU TIME: 1219.015957 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.338772 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.958494 s ] [ CPU TIME: 1219.043005 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 61 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1824674606323242E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.6230709396 0.357E-03 1.8883295097 0.1841224382 1.6740 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.337025 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.089570 s ] [ CPU TIME: 1364.816669 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.337025 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.089947 s ] [ CPU TIME: 1364.842143 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 61 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3183388904747682 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.05817517 +# PT2 -0.56498456 0.00018318 +# rPT2 -0.47712260 0.00015469 +# +# E+PT2 -225.62315973 0.00018318 +# E+rPT2 -225.53529777 0.00015469 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.650624841573746E-002 + E = -225.058175174666 + Variance = 1.88848861922440 + PT norm = 0.429126607369567 + PT2 = -0.564984555507015 + rPT2 = -0.477122598330253 + E+PT2 = -225.623159730173 +/- 1.831755172445752E-004 + E+rPT2 = -225.535297772996 +/- 1.546895006002241E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.055846864494 + Vee = 239.517744519183 + Vecp = 0.000000000000000E+000 + T = 224.975577449582 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5189 -225.58235338 + -0.5521 -225.58491267 + -0.5773 -225.59267123 + -0.5982 -225.59718155 + -0.6141 -225.59993388 + -0.6286 -225.59949885 + -0.6411 -225.60172992 + =========== =================== + +* Number of unique alpha determinants 539 +* Number of unique beta determinants 541 + +.. >>>>> [ RES MEM : 1.337261 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.142030 s ] [ CPU TIME: 1368.419357 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5117855966091156E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.0582462970 0.036484 0.226E-01 + 2 -225.1113376502 0.040596 0.180E-02 + 3 -225.1120632916 0.038902 0.714E-04 + 4 -225.1121402035 0.039173 0.117E-05 + 5 -225.1121422507 0.039186 0.304E-07 + 6 -225.1121423052 0.039181 0.759E-09 + 7 -225.1121423065 0.039181 0.157E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.340141 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.234512 s ] [ CPU TIME: 1374.980658 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.340141 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.234901 s ] [ CPU TIME: 1375.009465 s ] <<<<< .. + +* Energy of state 1 -225.1121423065018 +* S^2 of state 1 0.3918131344944004E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.340168 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.344361 s ] [ CPU TIME: 1381.019338 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.340168 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.344707 s ] [ CPU TIME: 1381.044412 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.1121423065018 + +.. >>>>> [ RES MEM : 1.340199 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.353092 s ] [ CPU TIME: 1381.644709 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.340199 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.353467 s ] [ CPU TIME: 1381.672028 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3211016654968261E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.6041531868 0.102E-02 1.7339620994 0.1513963728 3.0108 + 13 -225.6046857019 0.175E-03 1.7378848623 0.1514472491 4.2657 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.351688 GB ] [ VIRT MEM : 7.973389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.053092 s ] [ CPU TIME: 1706.827636 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.351688 GB ] [ VIRT MEM : 7.973389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.053471 s ] [ CPU TIME: 1706.853505 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3928767351940805 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.11214231 +# PT2 -0.49249221 0.00014671 +# rPT2 -0.42772442 0.00012742 +# +# E+PT2 -225.60463452 0.00014671 +# E+rPT2 -225.53986672 0.00012742 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 3.918131344944004E-002 + E = -225.112142306502 + Variance = 1.73790157284909 + PT norm = 0.389132532057683 + PT2 = -0.492492212395908 + rPT2 = -0.427724415904689 + E+PT2 = -225.604634518898 +/- 1.467123127688281E-004 + E+rPT2 = -225.539866722407 +/- 1.274181331310617E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.048963054720 + Vee = 239.429906148270 + Vecp = 0.000000000000000E+000 + T = 225.002564878884 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4771 -225.57942792 + -0.5189 -225.58063546 + -0.5521 -225.58238755 + -0.5773 -225.58708781 + -0.5982 -225.59058893 + -0.6141 -225.59308694 + -0.6286 -225.59356544 + =========== =================== + +* Number of unique alpha determinants 971 +* Number of unique beta determinants 975 + +.. >>>>> [ RES MEM : 1.352036 GB ] [ VIRT MEM : 7.973389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.110830 s ] [ CPU TIME: 1710.745010 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.9795039892196655E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.1122172070 0.039198 0.233E-01 + 2 -225.1708873922 0.038520 0.174E-02 + 3 -225.1716968468 0.036755 0.705E-04 + 4 -225.1717843904 0.036899 0.134E-05 + 5 -225.1717868994 0.036881 0.463E-07 + 6 -225.1717869858 0.036870 0.109E-08 + 7 -225.1717869880 0.036871 0.262E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.358875 GB ] [ VIRT MEM : 7.977989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.176974 s ] [ CPU TIME: 1715.414459 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.357697 GB ] [ VIRT MEM : 7.975689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.177568 s ] [ CPU TIME: 1715.456999 s ] <<<<< .. + +* Energy of state 1 -225.1717869879877 +* S^2 of state 1 0.3687062593118198E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.357697 GB ] [ VIRT MEM : 7.975689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.366093 s ] [ CPU TIME: 1725.173839 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.357697 GB ] [ VIRT MEM : 7.975689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.366481 s ] [ CPU TIME: 1725.201487 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 93 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.1717869879877 + +.. >>>>> [ RES MEM : 1.357807 GB ] [ VIRT MEM : 7.975170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.374365 s ] [ CPU TIME: 1725.758960 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.357807 GB ] [ VIRT MEM : 7.975170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.374776 s ] [ CPU TIME: 1725.788147 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 93 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5983653068542481E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5920007382 0.194E-02 1.5793443664 0.1208796441 5.6211 + 17 -225.5916452057 0.446E-03 1.5757897251 0.1208756811 6.6743 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.409225 GB ] [ VIRT MEM : 8.036076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.602748 s ] [ CPU TIME: 2232.669387 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.409225 GB ] [ VIRT MEM : 8.036076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.603139 s ] [ CPU TIME: 2232.698182 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 93 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4731435043787413 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.17178699 +# PT2 -0.41991229 0.00041563 +# rPT2 -0.37462308 0.00037080 +# +# E+PT2 -225.59169928 0.00041563 +# E+rPT2 -225.54641006 0.00037080 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 3.687062593118198E-002 + E = -225.171786987988 + Variance = 1.57588892197083 + PT norm = 0.347696366633291 + PT2 = -0.419912294290455 + rPT2 = -0.374623075474212 + E+PT2 = -225.591699282278 +/- 4.156279060327905E-004 + E+rPT2 = -225.546410063462 +/- 3.708007756096085E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.063580501876 + Vee = 239.349570921926 + Vecp = 0.000000000000000E+000 + T = 225.037872870898 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4277 -225.59257249 + -0.4771 -225.58684074 + -0.5189 -225.58517393 + -0.5521 -225.58514079 + -0.5773 -225.58747992 + -0.5982 -225.58959098 + -0.6141 -225.59128300 + =========== =================== + +* Number of unique alpha determinants 1708 +* Number of unique beta determinants 1706 + +.. >>>>> [ RES MEM : 1.410255 GB ] [ VIRT MEM : 8.036076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.672231 s ] [ CPU TIME: 2237.571850 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1875059679150581E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.1717941328 0.036864 0.228E-01 + 2 -225.2342756770 0.034633 0.150E-02 + 3 -225.2351179630 0.033211 0.753E-04 + 4 -225.2352152659 0.033261 0.175E-05 + 5 -225.2352183468 0.033245 0.747E-07 + 6 -225.2352184808 0.033234 0.212E-08 + 7 -225.2352184851 0.033233 0.572E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.421028 GB ] [ VIRT MEM : 8.045254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.818779 s ] [ CPU TIME: 2248.056616 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.417431 GB ] [ VIRT MEM : 8.036758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.819718 s ] [ CPU TIME: 2248.124525 s ] <<<<< .. + +* Energy of state 1 -225.2352184851179 +* S^2 of state 1 0.3323332308409045E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.421600 GB ] [ VIRT MEM : 8.036758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.103929 s ] [ CPU TIME: 2261.204135 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.421600 GB ] [ VIRT MEM : 8.036758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.104333 s ] [ CPU TIME: 2261.233555 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -225.2352184851179 + +.. >>>>> [ RES MEM : 1.414547 GB ] [ VIRT MEM : 8.024357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.114559 s ] [ CPU TIME: 2261.966859 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.414547 GB ] [ VIRT MEM : 8.024357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.114959 s ] [ CPU TIME: 2261.996035 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 10608 +* Number of fragmented tasks 368 +* Number of threads for PT2 72 +* Memory (Gb) 0.1153252899646759 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5833870990 0.215E-02 1.4027214044 0.0930872442 5.6454 + 9 -225.5848348586 0.777E-03 1.4089856867 0.0934107627 6.9953 + 13 -225.5848406343 0.587E-03 1.4083513726 0.0934371007 8.0055 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.546993 GB ] [ VIRT MEM : 8.157558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.480474 s ] [ CPU TIME: 2924.137358 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.546993 GB ] [ VIRT MEM : 8.157558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.480890 s ] [ CPU TIME: 2924.167226 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5557751733129923 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.23521849 +# PT2 -0.34946205 0.00056604 +# rPT2 -0.31960500 0.00051768 +# +# E+PT2 -225.58468054 0.00056604 +# E+rPT2 -225.55482349 0.00051768 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 3.323332308409045E-002 + E = -225.235218485118 + Variance = 1.40721766303001 + PT norm = 0.305644560962957 + PT2 = -0.349462053557084 + rPT2 = -0.319605002429406 + E+PT2 = -225.584680538675 +/- 5.660440229206050E-004 + E+rPT2 = -225.554823487547 +/- 5.176828198634146E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.081282046170 + Vee = 239.266926273583 + Vecp = 0.000000000000000E+000 + T = 225.074787566405 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3746 -225.60369784 + -0.4277 -225.59880155 + -0.4771 -225.59375234 + -0.5189 -225.59112193 + -0.5521 -225.59003402 + -0.5773 -225.59086764 + -0.5982 -225.59188805 + =========== =================== + +* Number of unique alpha determinants 3075 +* Number of unique beta determinants 3075 + +.. >>>>> [ RES MEM : 1.549122 GB ] [ VIRT MEM : 8.153652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.584174 s ] [ CPU TIME: 2931.432293 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3636924922466278E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.2352189633 0.033235 0.209E-01 + 2 -225.2978217642 0.028450 0.120E-02 + 3 -225.2986629235 0.027383 0.881E-04 + 4 -225.2987747734 0.027522 0.203E-05 + 5 -225.2987785787 0.027520 0.107E-06 + 6 -225.2987787765 0.027510 0.358E-08 + 7 -225.2987787844 0.027510 0.125E-09 + 8 -225.2987787847 0.027510 0.437E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.569885 GB ] [ VIRT MEM : 8.177444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.016206 s ] [ CPU TIME: 2962.425357 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.561775 GB ] [ VIRT MEM : 8.163574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.017731 s ] [ CPU TIME: 2962.535299 s ] <<<<< .. + +* Energy of state 1 -225.2987787846953 +* S^2 of state 1 0.2751005865502315E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.566193 GB ] [ VIRT MEM : 8.163574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.424008 s ] [ CPU TIME: 2980.521718 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 1.566193 GB ] [ VIRT MEM : 8.163574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.424443 s ] [ CPU TIME: 2980.553427 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -225.2987787846953 + +.. >>>>> [ RES MEM : 1.555923 GB ] [ VIRT MEM : 8.148945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.439392 s ] [ CPU TIME: 2981.626075 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 1.555923 GB ] [ VIRT MEM : 8.148945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.439830 s ] [ CPU TIME: 2981.657739 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21402 +* Number of fragmented tasks 461 +* Number of threads for PT2 72 +* Memory (Gb) 0.2262656152248383 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5814647526 0.738E-03 1.2284890134 0.0697452663 7.4129 + 8 -225.5811371919 0.358E-03 1.2277264913 0.0696233882 9.1256 + 11 -225.5810677581 0.386E-03 1.2260103449 0.0696706756 10.5474 + 12 -225.5811624449 0.517E-03 1.2266806882 0.0696711100 11.7972 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.771362 GB ] [ VIRT MEM : 8.339222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.316567 s ] [ CPU TIME: 3825.420813 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 1.771362 GB ] [ VIRT MEM : 8.339222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.316994 s ] [ CPU TIME: 3825.451808 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6370823141249975 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.29877878 +# PT2 -0.28238366 0.00051718 +# rPT2 -0.26399111 0.00048349 +# +# E+PT2 -225.58116244 0.00051718 +# E+rPT2 -225.56276989 0.00048349 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 2.751005865502315E-002 + E = -225.298778784695 + Variance = 1.22668068820795 + PT norm = 0.263952855728895 + PT2 = -0.282383660186533 + rPT2 = -0.263991106737481 + E+PT2 = -225.581162444882 +/- 5.171781490700591E-004 + E+rPT2 = -225.562769891433 +/- 4.834926775269483E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.098954071562 + Vee = 239.186730052815 + Vecp = 0.000000000000000E+000 + T = 225.109095512987 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3196 -225.60049032 + -0.3746 -225.60189752 + -0.4277 -225.59990801 + -0.4771 -225.59667228 + -0.5189 -225.59446645 + -0.5521 -225.59326707 + -0.5773 -225.59346448 + =========== =================== + +* Number of unique alpha determinants 5482 +* Number of unique beta determinants 5476 + +.. >>>>> [ RES MEM : 1.773453 GB ] [ VIRT MEM : 8.339222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.524021 s ] [ CPU TIME: 3840.133326 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7064054533839226E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.2987797026 0.027512 0.177E-01 + 2 -225.3570841149 0.020558 0.875E-03 + 3 -225.3578728812 0.019785 0.967E-04 + 4 -225.3579893677 0.019855 0.220E-05 + 5 -225.3579939359 0.019847 0.138E-06 + 6 -225.3579942008 0.019841 0.564E-08 + 7 -225.3579942137 0.019841 0.219E-09 + 8 -225.3579942142 0.019841 0.906E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.810123 GB ] [ VIRT MEM : 8.390503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.730707 s ] [ CPU TIME: 3926.790607 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.793831 GB ] [ VIRT MEM : 8.362663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.733222 s ] [ CPU TIME: 3926.971710 s ] <<<<< .. + +* Energy of state 1 -225.3579942141869 +* S^2 of state 1 0.1984080262103268E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.778133 GB ] [ VIRT MEM : 8.344913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.389983 s ] [ CPU TIME: 3955.156394 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 1.778133 GB ] [ VIRT MEM : 8.344913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.390461 s ] [ CPU TIME: 3955.191210 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -225.3579942141869 + +.. >>>>> [ RES MEM : 1.778564 GB ] [ VIRT MEM : 8.344913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.404852 s ] [ CPU TIME: 3956.223996 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 1.778564 GB ] [ VIRT MEM : 8.344913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.405319 s ] [ CPU TIME: 3956.257956 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 53078 +* Number of fragmented tasks 10354 +* Number of threads for PT2 72 +* Memory (Gb) 0.4481462657451630 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5807415700 0.811E-03 1.0446099098 0.0506692251 8.9348 + 6 -225.5809306883 0.585E-03 1.0465533447 0.0506678642 10.0880 + 7 -225.5808025904 0.508E-03 1.0463325122 0.0506159797 11.2835 + 8 -225.5811024795 0.516E-03 1.0479904015 0.0506651309 12.7946 + 10 -225.5818411040 0.602E-03 1.0531905885 0.0507894857 13.9966 + 12 -225.5817183282 0.504E-03 1.0521274020 0.0507698277 15.1900 + 14 -225.5818517271 0.569E-03 1.0530041688 0.0507885422 17.2536 + 15 -225.5818344262 0.529E-03 1.0528931543 0.0507866974 18.4650 + 18 -225.5826036899 0.573E-03 1.0567696660 0.0509448818 20.3099 + 20 -225.5823427568 0.604E-03 1.0559862261 0.0508730786 21.4110 + 22 -225.5824767152 0.568E-03 1.0561235596 0.0509219522 22.6981 + 24 -225.5825457646 0.538E-03 1.0564011639 0.0509350101 23.9659 + 27 -225.5823667574 0.509E-03 1.0548360793 0.0509214680 26.2881 + 29 -225.5826244118 0.459E-03 1.0561863739 0.0509686971 27.9781 + 30 -225.5826027004 0.444E-03 1.0556977606 0.0509774468 29.0149 + 32 -225.5825105340 0.413E-03 1.0548604079 0.0509732061 30.5059 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.084549 GB ] [ VIRT MEM : 8.602356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.308684 s ] [ CPU TIME: 6227.707784 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.084549 GB ] [ VIRT MEM : 8.602356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.309163 s ] [ CPU TIME: 6227.742550 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7097917733254006 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.35799421 +# PT2 -0.22458296 0.00040615 +# rPT2 -0.21368760 0.00038644 +# +# E+PT2 -225.58257717 0.00040615 +# E+rPT2 -225.57168182 0.00038644 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 1.984080262103268E-002 + E = -225.357994214187 + Variance = 1.05516061789846 + PT norm = 0.225803703400961 + PT2 = -0.224582958428343 + rPT2 = -0.213687601899420 + E+PT2 = -225.582577172615 +/- 4.061467973326966E-004 + E+rPT2 = -225.571681816086 +/- 3.864431021325471E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.126064134070 + Vee = 239.117754124942 + Vecp = 0.000000000000000E+000 + T = 225.145966073878 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2640 -225.60953937 + -0.3196 -225.60531571 + -0.3746 -225.60445613 + -0.4277 -225.60259055 + -0.4771 -225.59996309 + -0.5189 -225.59796273 + -0.5521 -225.59670719 + =========== =================== + +* Number of unique alpha determinants 10292 +* Number of unique beta determinants 10285 + +.. >>>>> [ RES MEM : 2.088165 GB ] [ VIRT MEM : 8.602356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.829722 s ] [ CPU TIME: 6265.053532 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1391713209450245 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.3579947782 0.019842 0.136E-01 + 2 -225.4071149185 0.012211 0.549E-03 + 3 -225.4078510458 0.011769 0.103E-03 + 4 -225.4079542158 0.011836 0.253E-05 + 5 -225.4079597601 0.011836 0.174E-06 + 6 -225.4079601109 0.011834 0.729E-08 + 7 -225.4079601294 0.011834 0.275E-09 + 8 -225.4079601302 0.011834 0.137E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.158264 GB ] [ VIRT MEM : 8.704906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.642229 s ] [ CPU TIME: 6538.866471 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.125290 GB ] [ VIRT MEM : 8.649235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.646940 s ] [ CPU TIME: 6539.205351 s ] <<<<< .. + +* Energy of state 1 -225.4079601302093 +* S^2 of state 1 0.1183390080009971E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.092876 GB ] [ VIRT MEM : 8.612122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.784626 s ] [ CPU TIME: 6585.159053 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.092876 GB ] [ VIRT MEM : 8.612122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.785210 s ] [ CPU TIME: 6585.201451 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -225.4079601302093 + +.. >>>>> [ RES MEM : 2.102699 GB ] [ VIRT MEM : 8.621910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.814826 s ] [ CPU TIME: 6587.327793 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.102699 GB ] [ VIRT MEM : 8.621910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.815396 s ] [ CPU TIME: 6587.369192 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 116700 +* Number of fragmented tasks 15251 +* Number of threads for PT2 72 +* Memory (Gb) 0.8919075667858124 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5849962626 0.134E-02 0.8972709747 0.0371299504 11.4441 + 4 -225.5854321808 0.102E-02 0.8986758707 0.0372476820 13.3863 + 5 -225.5843503053 0.128E-02 0.8947566954 0.0369658743 15.3441 + 6 -225.5843632328 0.101E-02 0.8956933749 0.0369362847 17.2759 + 7 -225.5842464805 0.855E-03 0.8957702335 0.0368898957 19.2971 + 9 -225.5841783695 0.708E-03 0.8941182532 0.0369007524 21.6851 + 10 -225.5843743582 0.602E-03 0.8952960574 0.0369378730 23.1861 + 12 -225.5842228577 0.726E-03 0.8935908051 0.0369303165 26.6714 + 15 -225.5845102376 0.616E-03 0.8940945038 0.0370193727 30.1754 + 18 -225.5846308406 0.627E-03 0.8941191043 0.0370607582 32.5404 + 19 -225.5849048093 0.654E-03 0.8954619009 0.0371168908 34.0947 + 20 -225.5847409713 0.642E-03 0.8944451638 0.0370877319 35.3393 + 22 -225.5849412857 0.646E-03 0.8968858465 0.0370873326 36.9575 + 24 -225.5853397473 0.675E-03 0.8991401962 0.0371550982 39.8331 + 25 -225.5855211885 0.673E-03 0.9003608266 0.0371825455 41.9427 + 28 -225.5853591814 0.616E-03 0.8997788496 0.0371428206 44.5271 + 29 -225.5854412443 0.599E-03 0.9000762995 0.0371622886 46.3361 + 30 -225.5855233228 0.597E-03 0.9003101909 0.0371844910 48.0540 + 32 -225.5855814452 0.563E-03 0.9008092814 0.0371882904 50.1321 + 34 -225.5854341307 0.540E-03 0.8998202068 0.0371655016 57.0734 + 41 -225.5852696678 0.470E-03 0.8980829013 0.0371562992 59.0371 + 42 -225.5853598806 0.468E-03 0.8985891976 0.0371733271 60.3501 + 44 -225.5852379655 0.466E-03 0.8978595556 0.0371505125 61.6371 + 45 -225.5852419148 0.455E-03 0.8977997629 0.0371535766 62.6683 + 47 -225.5852292841 0.427E-03 0.8979972828 0.0371424245 64.7391 + 50 -225.5852457753 0.403E-03 0.8981537544 0.0371450447 67.0031 + 52 -225.5853165477 0.387E-03 0.8984492783 0.0371612131 68.4081 + 54 -225.5853369264 0.378E-03 0.8987232338 0.0371604564 70.6107 + 58 -225.5854037402 0.356E-03 0.8993592860 0.0371657836 72.6171 + 61 -225.5854204981 0.340E-03 0.8994865147 0.0371679526 74.4272 + 62 -225.5853614801 0.340E-03 0.8991815778 0.0371561528 75.9350 + 67 -225.5852813337 0.320E-03 0.8985877610 0.0371454296 77.8525 + 68 -225.5852512882 0.317E-03 0.8983367006 0.0371423948 79.1068 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.820580 GB ] [ VIRT MEM : 9.227940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175.630624 s ] [ CPU TIME: 12274.765112 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.820580 GB ] [ VIRT MEM : 9.227940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175.631225 s ] [ CPU TIME: 12274.808944 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7700530467324854 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.40796013 +# PT2 -0.17733876 0.00031560 +# rPT2 -0.17098616 0.00030429 +# +# E+PT2 -225.58529889 0.00031560 +# E+rPT2 -225.57894629 0.00030429 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 1.183390080009971E-002 + E = -225.407960130209 + Variance = 0.898528688631529 + PT norm = 0.192750384281511 + PT2 = -0.177338755751694 + rPT2 = -0.170986156553694 + E+PT2 = -225.585298885961 +/- 3.155996686990933E-004 + E+rPT2 = -225.578946286763 +/- 3.042943102411032E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.121963213149 + Vee = 239.040271733507 + Vecp = 0.000000000000000E+000 + T = 225.169381628369 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2137 -225.60803486 + -0.2640 -225.60876075 + -0.3196 -225.60662490 + -0.3746 -225.60572627 + -0.4277 -225.60421413 + -0.4771 -225.60211907 + -0.5189 -225.60040611 + =========== =================== + +* Number of unique beta determinants 20133 +* Number of unique alpha determinants 20119 + +.. >>>>> [ RES MEM : 2.814541 GB ] [ VIRT MEM : 9.218262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177.505138 s ] [ CPU TIME: 12408.810158 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2768857404589653 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4079603895 0.011834 0.882E-02 + 2 -225.4427400432 0.005945 0.288E-03 + 3 -225.4433934487 0.005757 0.541E-04 + 4 -225.4434482274 0.005790 0.388E-05 + 5 -225.4434544055 0.005791 0.416E-06 + 6 -225.4434551084 0.005790 0.188E-07 + 7 -225.4434551620 0.005791 0.105E-08 + 8 -225.4434551650 0.005791 0.605E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.953785 GB ] [ VIRT MEM : 9.422375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.297606 s ] [ CPU TIME: 13462.584255 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.887966 GB ] [ VIRT MEM : 9.311527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.306436 s ] [ CPU TIME: 13463.219240 s ] <<<<< .. + +* Energy of state 1 -225.4434551649908 +* S^2 of state 1 0.5790721777031290E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.818108 GB ] [ VIRT MEM : 9.237793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194.469108 s ] [ CPU TIME: 13529.805807 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 2.818108 GB ] [ VIRT MEM : 9.237793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194.469903 s ] [ CPU TIME: 13529.863169 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -225.4434551649908 + +.. >>>>> [ RES MEM : 2.829502 GB ] [ VIRT MEM : 9.252335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194.525029 s ] [ CPU TIME: 13533.821754 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 2.829502 GB ] [ VIRT MEM : 9.252335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194.525788 s ] [ CPU TIME: 13533.876576 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 234060 +* Number of fragmented tasks 19953 +* Number of threads for PT2 72 +* Memory (Gb) 1.779430168867111 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5918417333 0.225E-02 0.7987844646 0.0291020590 21.7100 + 4 -225.5899080253 0.256E-02 0.7894863474 0.0286989709 26.9518 + 5 -225.5904310571 0.201E-02 0.7916880050 0.0288222677 28.4317 + 6 -225.5894314321 0.192E-02 0.7864678636 0.0286155833 32.3957 + 7 -225.5886134055 0.182E-02 0.7833178894 0.0284242453 35.6958 + 8 -225.5891898666 0.165E-02 0.7868406610 0.0285268882 38.0387 + 9 -225.5893846091 0.146E-02 0.7886216628 0.0285520668 42.1084 + 11 -225.5890735905 0.122E-02 0.7875085703 0.0284753596 44.6837 + 12 -225.5895048818 0.118E-02 0.7892222066 0.0285804305 48.9494 + 13 -225.5898655464 0.114E-02 0.7915517525 0.0286349958 60.3327 + 19 -225.5896540379 0.749E-03 0.7908492674 0.0285834277 62.3192 + 20 -225.5895372222 0.720E-03 0.7902493406 0.0285591157 65.3117 + 21 -225.5894223526 0.694E-03 0.7895061929 0.0285384154 67.0677 + 22 -225.5894935543 0.650E-03 0.7898301495 0.0285553772 69.4897 + 24 -225.5895945250 0.627E-03 0.7911943834 0.0285546631 71.7917 + 25 -225.5896544107 0.553E-03 0.7913240463 0.0285726304 75.9968 + 27 -225.5897174160 0.519E-03 0.7915389819 0.0285855080 79.7737 + 28 -225.5895747779 0.520E-03 0.7908258811 0.0285587986 81.1822 + 29 -225.5894662816 0.514E-03 0.7899577463 0.0285471322 84.9367 + 30 -225.5894124904 0.499E-03 0.7891681224 0.0285523389 87.7310 + 32 -225.5893870720 0.489E-03 0.7886655179 0.0285615755 90.8277 + 33 -225.5892760008 0.486E-03 0.7878807106 0.0285445559 93.1141 + 34 -225.5890014677 0.522E-03 0.7861915562 0.0284981552 104.8863 + 41 -225.5889272875 0.423E-03 0.7858147299 0.0284858291 106.8543 + 42 -225.5889806806 0.416E-03 0.7861559842 0.0284947911 108.5967 + 43 -225.5890083420 0.389E-03 0.7859473584 0.0285094624 111.4169 + 45 -225.5890454058 0.373E-03 0.7859201516 0.0285237395 115.4128 + 47 -225.5889484741 0.367E-03 0.7855888125 0.0284989841 117.1319 + 48 -225.5889753010 0.360E-03 0.7856513752 0.0285081037 120.5116 + 50 -225.5890104441 0.348E-03 0.7856437650 0.0285212354 123.1939 + 53 -225.5890931496 0.361E-03 0.7859014962 0.0285429308 124.2635 + 54 -225.5890842983 0.355E-03 0.7859543342 0.0285390326 130.9100 + 58 -225.5889594649 0.342E-03 0.7853006878 0.0285136701 132.7966 + 60 -225.5888580817 0.338E-03 0.7848175566 0.0284944053 135.1967 + 62 -225.5888549226 0.327E-03 0.7848132916 0.0284914912 137.8050 + 63 -225.5888548946 0.321E-03 0.7847804976 0.0284919400 139.1291 + 67 -225.5888328241 0.306E-03 0.7844653361 0.0284919969 142.4781 + 69 -225.5886594274 0.284E-03 0.7833359899 0.0284638833 145.5907 + 71 -225.5886536315 0.276E-03 0.7833645677 0.0284603235 148.1562 + 75 -225.5885085415 0.285E-03 0.7823237565 0.0284397731 150.9276 + 76 -225.5884836407 0.282E-03 0.7822514590 0.0284336437 152.2708 + 77 -225.5884719373 0.279E-03 0.7822322198 0.0284300911 154.5864 + 78 -225.5884118267 0.282E-03 0.7819035852 0.0284192357 155.8097 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.168682 GB ] [ VIRT MEM : 9.383904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 353.661876 s ] [ CPU TIME: 24890.235265 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.168682 GB ] [ VIRT MEM : 9.383904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 353.663312 s ] [ CPU TIME: 24890.337511 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 0.8118137356897602 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.44345516 +# PT2 -0.14496964 0.00026388 +# rPT2 -0.14096309 0.00025659 +# +# E+PT2 -225.58842481 0.00026388 +# E+rPT2 -225.58441826 0.00025659 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 5.790721777031290E-003 + E = -225.443455164991 + Variance = 0.782005793346901 + PT norm = 0.168590237957780 + PT2 = -0.144969640937763 + rPT2 = -0.140963093678706 + E+PT2 = -225.588424805929 +/- 2.638820090776648E-004 + E+rPT2 = -225.584418258670 +/- 2.565890632350341E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.098309521050 + Vee = 238.969647926615 + Vecp = 0.000000000000000E+000 + T = 225.180856708380 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1710 -225.61011004 + -0.2137 -225.60897489 + -0.2640 -225.60905289 + -0.3196 -225.60752271 + -0.3746 -225.60667900 + -0.4277 -225.60540247 + -0.4771 -225.60366526 + =========== =================== + +* Number of unique beta determinants 40833 +* Number of unique alpha determinants 40951 + +.. >>>>> [ RES MEM : 3.249355 GB ] [ VIRT MEM : 9.468754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 360.406533 s ] [ CPU TIME: 25373.469317 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) 0.5556704998016357 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4434553637 0.005791 0.465E-02 + 2 -225.4626695577 0.002854 0.266E-03 + 3 -225.4632305600 0.002780 0.300E-04 + 4 -225.4632976751 0.002807 0.649E-05 + 5 -225.4633081449 0.002815 0.166E-05 + 6 -225.4633101329 0.002819 0.159E-06 + 7 -225.4633104681 0.002821 0.109E-07 + 8 -225.4633104956 0.002822 0.937E-09 + 9 -225.4633104979 0.002822 0.103E-09 + 10 -225.4633104981 0.002822 0.927E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.641666 GB ] [ VIRT MEM : 9.871944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 424.735833 s ] [ CPU TIME: 29931.118459 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.334122 GB ] [ VIRT MEM : 9.504257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 424.785583 s ] [ CPU TIME: 29934.692458 s ] <<<<< .. + +* Energy of state 1 -225.4633104981314 +* S^2 of state 1 0.2821536464935281E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.338127 GB ] [ VIRT MEM : 9.504257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 428.950820 s ] [ CPU TIME: 30032.873279 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 3.338127 GB ] [ VIRT MEM : 9.504257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 428.951994 s ] [ CPU TIME: 30032.958036 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -225.4633104981314 + +.. >>>>> [ RES MEM : 3.379215 GB ] [ VIRT MEM : 9.544304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.075169 s ] [ CPU TIME: 30041.804178 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 3.379215 GB ] [ VIRT MEM : 9.544304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.076325 s ] [ CPU TIME: 30041.887649 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 444216 +* Number of fragmented tasks 23156 +* Number of threads for PT2 72 +* Memory (Gb) 3.554475373029709 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5919439179 0.145E-02 0.7260924818 0.0240679994 49.0069 + 4 -225.5913072402 0.145E-02 0.7190309839 0.0240431719 50.2631 + 5 -225.5908149132 0.121E-02 0.7133161409 0.0240270390 55.0729 + 6 -225.5904767809 0.111E-02 0.7143896270 0.0238689495 72.2661 + 7 -225.5900189611 0.105E-02 0.7106018629 0.0238208918 76.0539 + 8 -225.5892439056 0.134E-02 0.7061484761 0.0236814844 78.3226 + 9 -225.5891964203 0.118E-02 0.7056579537 0.0236795256 81.9371 + 10 -225.5896965911 0.117E-02 0.7086454336 0.0237587485 84.6101 + 11 -225.5893996535 0.110E-02 0.7065307519 0.0237227411 95.7602 + 13 -225.5907149897 0.122E-02 0.7144370578 0.0239609430 105.5011 + 15 -225.5910620201 0.110E-02 0.7160471646 0.0240385533 109.7451 + 18 -225.5905885621 0.980E-03 0.7123918471 0.0239783952 117.8981 + 19 -225.5904301128 0.940E-03 0.7114139334 0.0239504128 125.6138 + 21 -225.5904366060 0.937E-03 0.7118005149 0.0239424649 129.9984 + 23 -225.5903385830 0.822E-03 0.7113470018 0.0239195005 135.9211 + 25 -225.5905722774 0.775E-03 0.7128780146 0.0239540982 144.1011 + 27 -225.5906883210 0.741E-03 0.7136227303 0.0239742400 156.8381 + 28 -225.5907355005 0.716E-03 0.7137671732 0.0239864355 159.5556 + 29 -225.5906754295 0.707E-03 0.7133075573 0.0239797468 161.9051 + 30 -225.5908231149 0.699E-03 0.7141675315 0.0240073003 164.5912 + 31 -225.5908010519 0.676E-03 0.7142967846 0.0239943821 166.6764 + 32 -225.5906695031 0.668E-03 0.7131425079 0.0239803894 179.5922 + 35 -225.5905928045 0.578E-03 0.7129310071 0.0239603312 186.6446 + 36 -225.5906410442 0.564E-03 0.7133535528 0.0239652819 190.3091 + 39 -225.5908857388 0.545E-03 0.7144555974 0.0240174257 198.5641 + 41 -225.5908884347 0.529E-03 0.7141134640 0.0240259980 204.8611 + 42 -225.5908934565 0.485E-03 0.7139963315 0.0240297311 207.0194 + 43 -225.5909734802 0.480E-03 0.7146682758 0.0240378551 212.2441 + 44 -225.5910009473 0.470E-03 0.7148293265 0.0240424202 219.5101 + 46 -225.5908565450 0.477E-03 0.7149010107 0.0239885311 222.0751 + 48 -225.5908663991 0.460E-03 0.7149594382 0.0239891478 232.5971 + 51 -225.5909044171 0.446E-03 0.7147245692 0.0240101618 237.5470 + 52 -225.5908176932 0.446E-03 0.7142467747 0.0239937492 240.0456 + 54 -225.5908905515 0.409E-03 0.7147760362 0.0240041342 241.4511 + 55 -225.5908439483 0.404E-03 0.7145230055 0.0239950569 246.1157 + 58 -225.5908375478 0.387E-03 0.7143382718 0.0239971948 248.0144 + 60 -225.5908287808 0.375E-03 0.7140960696 0.0240007939 256.2181 + 62 -225.5909204851 0.380E-03 0.7145630687 0.0240195825 260.9611 + 63 -225.5909854194 0.379E-03 0.7149764065 0.0240311303 263.0731 + 65 -225.5909755512 0.368E-03 0.7151408373 0.0240220182 265.2401 + 67 -225.5909209613 0.374E-03 0.7146726756 0.0240157618 269.0916 + 69 -225.5909879093 0.367E-03 0.7149151709 0.0240324381 274.1492 + 72 -225.5909674430 0.355E-03 0.7149789652 0.0240227210 275.8065 + 74 -225.5909789037 0.350E-03 0.7148958065 0.0240300046 281.1441 + 75 -225.5909804714 0.345E-03 0.7148983883 0.0240306424 285.0811 + 76 -225.5909584896 0.341E-03 0.7147578497 0.0240272583 286.6492 + 77 -225.5909098954 0.340E-03 0.7144575065 0.0240194175 288.8169 + 78 -225.5909806224 0.343E-03 0.7150136582 0.0240281661 292.1841 + 79 -225.5909708912 0.338E-03 0.7147778378 0.0240321616 298.0211 + 80 -225.5910143865 0.336E-03 0.7150895190 0.0240382363 304.8139 + 82 -225.5909863063 0.331E-03 0.7149887188 0.0240319520 307.3583 + 83 -225.5910358353 0.331E-03 0.7153254673 0.0240396935 310.0471 + 85 -225.5910969210 0.328E-03 0.7157008138 0.0240494340 311.1441 + 87 -225.5910206848 0.325E-03 0.7150850541 0.0240396340 313.1321 + 89 -225.5910912175 0.311E-03 0.7156062399 0.0240485453 323.7011 + 92 -225.5910244118 0.306E-03 0.7149842035 0.0240424303 326.9573 + 93 -225.5909998849 0.304E-03 0.7149020068 0.0240365252 328.2056 + 95 -225.5910225776 0.299E-03 0.7150386867 0.0240407158 331.0101 + 96 -225.5910379635 0.296E-03 0.7151287901 0.0240434385 333.1701 + 97 -225.5909820212 0.296E-03 0.7149465646 0.0240280650 338.7821 + 103 -225.5908683032 0.287E-03 0.7141610294 0.0240108599 345.8380 + 104 -225.5908790651 0.284E-03 0.7143589636 0.0240090468 355.1152 + 106 -225.5908375801 0.283E-03 0.7140298842 0.0240041528 356.1420 + 109 -225.5907792288 0.267E-03 0.7136889591 0.0239940360 357.7606 + 111 -225.5907496684 0.264E-03 0.7134868930 0.0239895168 363.8211 + 113 -225.5907747947 0.260E-03 0.7136467255 0.0239933709 371.0341 + 115 -225.5907520274 0.255E-03 0.7135390575 0.0239890465 373.3571 + 119 -225.5906478473 0.253E-03 0.7128071254 0.0239735679 376.9294 + 120 -225.5906344192 0.252E-03 0.7127046083 0.0239722821 378.4481 + 121 -225.5906115262 0.251E-03 0.7125117289 0.0239698710 380.7290 + 123 -225.5906720646 0.249E-03 0.7128039111 0.0239823377 390.6411 + 125 -225.5906851000 0.247E-03 0.7129283334 0.0239833658 395.2162 + 126 -225.5907143592 0.247E-03 0.7131039102 0.0239884473 396.2464 + 129 -225.5906872843 0.245E-03 0.7128664657 0.0239852992 398.7516 + 131 -225.5906701419 0.245E-03 0.7127416435 0.0239831782 402.5451 + 133 -225.5907528548 0.239E-03 0.7133453748 0.0239937839 406.4626 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.077061 GB ] [ VIRT MEM : 9.788429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 836.818307 s ] [ CPU TIME: 59215.247321 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 4.077061 GB ] [ VIRT MEM : 9.788429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 836.820537 s ] [ CPU TIME: 59215.405249 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 0.8345814088175231 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.46331050 +# PT2 -0.12745040 0.00023760 +# rPT2 -0.12446387 0.00023204 +# +# E+PT2 -225.59076089 0.00023760 +# E+rPT2 -225.58777437 0.00023204 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.821536464935281E-003 + E = -225.463310498131 + Variance = 0.713393179055780 + PT norm = 0.154903627877382 + PT2 = -0.127450395014666 + rPT2 = -0.124463867836536 + E+PT2 = -225.590760893146 +/- 2.376036779057344E-004 + E+rPT2 = -225.587774365968 +/- 2.320359443447078E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.079946630836 + Vee = 238.920297867903 + Vecp = 0.000000000000000E+000 + T = 225.191988543737 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1410 -225.61309156 + -0.1710 -225.61118485 + -0.2137 -225.60985961 + -0.2640 -225.60960528 + -0.3196 -225.60828158 + -0.3746 -225.60746638 + -0.4277 -225.60632749 + =========== =================== + +* Number of unique beta determinants 81053 +* Number of unique alpha determinants 81176 + +.. >>>>> [ RES MEM : 3.895657 GB ] [ VIRT MEM : 9.600327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 856.959470 s ] [ CPU TIME: 60652.755415 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) 1.109071705490351 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4633106125 0.002821 0.189E-02 + 2 -225.4713591665 0.002171 0.205E-03 + 3 -225.4716968826 0.002181 0.391E-04 + 4 -225.4717804651 0.002218 0.133E-04 + 5 -225.4718044248 0.002219 0.200E-05 + 6 -225.4718086395 0.002230 0.216E-06 + 7 -225.4718092567 0.002229 0.331E-07 + 8 -225.4718093380 0.002227 0.446E-08 + 9 -225.4718093493 0.002226 0.536E-09 + 10 -225.4718093507 0.002226 0.631E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.498669 GB ] [ VIRT MEM : 10.322418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1051.367201 s ] [ CPU TIME: 74409.664477 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.883434 GB ] [ VIRT MEM : 9.588520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1051.443342 s ] [ CPU TIME: 74415.133576 s ] <<<<< .. + +* Energy of state 1 -225.4718093506852 +* S^2 of state 1 0.2225797798946368E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.881134 GB ] [ VIRT MEM : 9.582436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1059.320791 s ] [ CPU TIME: 74555.666150 s ] <<<<< .. + +* Number of generators 655352 + +.. >>>>> [ RES MEM : 3.881134 GB ] [ VIRT MEM : 9.582436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1059.322716 s ] [ CPU TIME: 74555.800955 s ] <<<<< .. + +* Number of selectors 655352 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -225.4718093506852 + +.. >>>>> [ RES MEM : 3.958103 GB ] [ VIRT MEM : 9.660069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1059.639624 s ] [ CPU TIME: 74578.267860 s ] <<<<< .. + +* Number of generators 655352 + +.. >>>>> [ RES MEM : 3.958103 GB ] [ VIRT MEM : 9.660069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1059.641466 s ] [ CPU TIME: 74578.400704 s ] <<<<< .. + +* Number of selectors 655352 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 881899 +* Number of fragmented tasks 24973 +* Number of threads for PT2 72 +* Memory (Gb) 7.104602340757847 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5904857381 0.329E-02 0.6820026658 0.0217343895 100.8579 + 4 -225.5897262841 0.236E-02 0.6759951838 0.0216735871 125.4798 + 5 -225.5900842896 0.168E-02 0.6783263176 0.0217148808 128.7374 + 6 -225.5894009785 0.154E-02 0.6728190690 0.0216338086 142.5408 + 7 -225.5899355066 0.140E-02 0.6741124735 0.0217979930 155.3886 + 8 -225.5897208075 0.126E-02 0.6738675568 0.0217222992 157.4262 + 9 -225.5899606836 0.113E-02 0.6757642800 0.0217361454 172.5198 + 10 -225.5899836054 0.101E-02 0.6763420702 0.0217205695 176.8846 + 11 -225.5900245990 0.909E-03 0.6757093709 0.0217629538 179.6389 + 12 -225.5905258532 0.957E-03 0.6788253427 0.0218452706 186.6838 + 13 -225.5908295330 0.932E-03 0.6818876305 0.0218614161 204.3075 + 14 -225.5913313726 0.100E-02 0.6847827204 0.0219498051 219.2319 + 17 -225.5919143028 0.873E-03 0.6883073423 0.0220491311 237.0178 + 19 -225.5917452972 0.824E-03 0.6862863330 0.0220459140 247.9638 + 20 -225.5917985212 0.763E-03 0.6862458394 0.0220653266 249.4189 + 21 -225.5919291701 0.737E-03 0.6869955394 0.0220891862 269.9149 + 22 -225.5918929170 0.703E-03 0.6866575317 0.0220851024 271.0780 + 23 -225.5919387227 0.651E-03 0.6870579255 0.0220910170 273.8739 + 24 -225.5920360412 0.631E-03 0.6876880655 0.0221089810 279.2359 + 25 -225.5920306082 0.605E-03 0.6876547336 0.0221078488 295.3869 + 27 -225.5923240628 0.636E-03 0.6897873091 0.0221510837 304.4309 + 28 -225.5922787035 0.614E-03 0.6891223269 0.0221555213 329.6879 + 30 -225.5921862680 0.577E-03 0.6877372564 0.0221691011 340.0688 + 31 -225.5920295956 0.579E-03 0.6869825990 0.0221360007 343.7048 + 32 -225.5921462436 0.573E-03 0.6879872897 0.0221496102 348.3359 + 34 -225.5919414455 0.535E-03 0.6866875178 0.0221157484 381.6459 + 39 -225.5918223643 0.492E-03 0.6854931150 0.0221095625 387.7969 + 41 -225.5917894205 0.480E-03 0.6851909142 0.0221054554 411.8939 + 42 -225.5918607151 0.473E-03 0.6858625601 0.0221116390 419.1109 + 43 -225.5919012438 0.472E-03 0.6863190005 0.0221116620 427.3759 + 45 -225.5920673844 0.465E-03 0.6871516638 0.0221432531 446.8244 + 48 -225.5920363585 0.432E-03 0.6868544953 0.0221414733 458.3409 + 49 -225.5919965630 0.425E-03 0.6865223574 0.0221380526 459.7956 + 50 -225.5919244600 0.423E-03 0.6859799997 0.0221300330 462.8019 + 51 -225.5919545472 0.416E-03 0.6861815848 0.0221349714 471.2068 + 52 -225.5920005891 0.396E-03 0.6861018891 0.0221547194 476.1069 + 53 -225.5919197413 0.397E-03 0.6857859516 0.0221352884 492.3596 + 58 -225.5919369545 0.364E-03 0.6861290556 0.0221322271 506.9198 + 61 -225.5918306406 0.346E-03 0.6852441948 0.0221196762 509.7788 + 62 -225.5918828168 0.344E-03 0.6854589874 0.0221310213 514.8181 + 63 -225.5918650657 0.339E-03 0.6852594385 0.0221312164 534.3588 + 68 -225.5920392893 0.324E-03 0.6861286215 0.0221689054 538.8908 + 69 -225.5920553711 0.320E-03 0.6861776259 0.0221731126 540.6381 + 70 -225.5920779992 0.316E-03 0.6863833266 0.0221746426 561.1999 + 71 -225.5921039882 0.312E-03 0.6866148384 0.0221784234 562.8259 + 74 -225.5920408657 0.306E-03 0.6862465661 0.0221658402 568.6930 + 76 -225.5921042820 0.301E-03 0.6866785019 0.0221766290 587.6779 + 78 -225.5921139111 0.294E-03 0.6867283939 0.0221783403 604.2729 + 80 -225.5921311247 0.289E-03 0.6868851777 0.0221790745 612.5229 + 83 -225.5921267725 0.284E-03 0.6869540200 0.0221736580 616.9319 + 84 -225.5920669020 0.287E-03 0.6864652733 0.0221675123 621.0809 + 86 -225.5920923650 0.282E-03 0.6865866081 0.0221730437 622.8529 + 88 -225.5921224385 0.279E-03 0.6866706186 0.0221802552 625.3269 + 89 -225.5921181157 0.276E-03 0.6866153748 0.0221799994 635.5979 + 90 -225.5921664851 0.277E-03 0.6868571919 0.0221895639 640.4898 + 91 -225.5921690872 0.274E-03 0.6868017171 0.0221918003 660.4868 + 92 -225.5921917347 0.272E-03 0.6869548265 0.0221954485 670.7759 + 98 -225.5921628755 0.276E-03 0.6865645024 0.0221975438 684.6478 + 100 -225.5921563221 0.271E-03 0.6864993382 0.0221979945 694.3758 + 101 -225.5921949115 0.271E-03 0.6866959167 0.0222051017 699.6698 + 104 -225.5921596562 0.266E-03 0.6864436453 0.0222000744 704.2571 + 105 -225.5922602613 0.267E-03 0.6869434733 0.0222216615 716.0348 + 112 -225.5923244621 0.253E-03 0.6874000861 0.0222312718 718.8749 + 114 -225.5922406408 0.256E-03 0.6868106675 0.0222195902 740.5408 + 119 -225.5921405451 0.239E-03 0.6864653091 0.0221958739 748.1410 + 120 -225.5921135929 0.239E-03 0.6863258337 0.0221907783 756.9148 + 121 -225.5921011585 0.237E-03 0.6862453497 0.0221886812 762.9808 + 123 -225.5920711539 0.236E-03 0.6860771522 0.0221826312 772.1058 + 124 -225.5920705169 0.234E-03 0.6860344775 0.0221835584 774.4750 + 125 -225.5920709971 0.232E-03 0.6860459079 0.0221837263 776.3843 + 126 -225.5921231951 0.236E-03 0.6863651948 0.0221926510 785.6721 + 127 -225.5922253708 0.233E-03 0.6869100298 0.0222116911 791.8089 + 131 -225.5922813372 0.231E-03 0.6873687057 0.0222177615 794.0733 + 133 -225.5922918207 0.229E-03 0.6874172805 0.0222201158 807.1521 + 134 -225.5922522934 0.231E-03 0.6871326752 0.0222145556 808.6025 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.170406 GB ] [ VIRT MEM : 9.737690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1870.816623 s ] [ CPU TIME: 132593.066176 s ] <<<<< .. + +* Number of generators 655352 + +.. >>>>> [ RES MEM : 4.170406 GB ] [ VIRT MEM : 9.737690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1870.818499 s ] [ CPU TIME: 132593.200593 s ] <<<<< .. + +* Number of selectors 655352 +* 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 0.8437903795324442 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.47180935 +# PT2 -0.12044294 0.00023089 +# rPT2 -0.11782550 0.00022587 +# +# E+PT2 -225.59225229 0.00023089 +# E+rPT2 -225.58963485 0.00022587 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.225797798946368E-003 + E = -225.471809350685 + Variance = 0.687132675175622 + PT norm = 0.149045481747885 + PT2 = -0.120442942739361 + rPT2 = -0.117825501579944 + E+PT2 = -225.592252293425 +/- 2.308861571434843E-004 + E+rPT2 = -225.589634852265 +/- 2.258685868558282E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.073981548762 + Vee = 238.896563023570 + Vecp = 0.000000000000000E+000 + T = 225.201259453442 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1245 -225.62265694 + -0.1410 -225.61554035 + -0.1710 -225.61255486 + -0.2137 -225.61084893 + -0.2640 -225.61031734 + -0.3196 -225.60902884 + -0.3746 -225.60820239 + =========== =================== + +* Number of unique beta determinants 148999 +* Number of unique alpha determinants 152182 + +.. >>>>> [ RES MEM : 4.074951 GB ] [ VIRT MEM : 9.724419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1919.102237 s ] [ CPU TIME: 136031.850828 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) 2.187975075095892 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4718093526 0.002226 0.784E-03 + 2 -225.4751432486 0.002588 0.755E-04 + 3 -225.4752579911 0.002638 0.159E-04 + 4 -225.4752840618 0.002692 0.302E-05 + 5 -225.4752900887 0.002716 0.375E-06 + 6 -225.4752909028 0.002722 0.436E-07 + 7 -225.4752910181 0.002721 0.616E-08 + 8 -225.4752910351 0.002720 0.788E-09 + 9 -225.4752910371 0.002720 0.103E-09 + 10 -225.4752910374 0.002720 0.148E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.001301 GB ] [ VIRT MEM : 10.883163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2389.449855 s ] [ CPU TIME: 169215.162140 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.770985 GB ] [ VIRT MEM : 9.416843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2389.596679 s ] [ CPU TIME: 169220.981668 s ] <<<<< .. + +* Energy of state 1 -225.4752910373738 +* S^2 of state 1 0.2719651392175785E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.693668 GB ] [ VIRT MEM : 9.278942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2405.166667 s ] [ CPU TIME: 169467.035851 s ] <<<<< .. + +* Number of generators 1310639 + +.. >>>>> [ RES MEM : 3.693668 GB ] [ VIRT MEM : 9.278942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2405.169939 s ] [ CPU TIME: 169467.271344 s ] <<<<< .. + +* Number of selectors 1310639 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -225.4752910373738 + +.. >>>>> [ RES MEM : 3.854145 GB ] [ VIRT MEM : 9.440102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2405.894069 s ] [ CPU TIME: 169518.817032 s ] <<<<< .. + +* Number of generators 1310639 + +.. >>>>> [ RES MEM : 3.854145 GB ] [ VIRT MEM : 9.440102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2405.897310 s ] [ CPU TIME: 169519.050193 s ] <<<<< .. + +* Number of selectors 1310639 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1676930 +* Number of fragmented tasks 25727 +* Number of threads for PT2 72 +* Memory (Gb) 14.20485473249108 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5942147894 0.245E-02 0.6829481023 0.0217594849 211.8864 + 4 -225.5942914265 0.164E-02 0.6820952580 0.0218237208 223.3238 + 5 -225.5940880725 0.113E-02 0.6848497525 0.0216704870 265.4097 + 7 -225.5929938258 0.118E-02 0.6756554703 0.0215715792 300.7986 + 8 -225.5928932006 0.957E-03 0.6766987522 0.0215040472 354.0441 + 9 -225.5933702406 0.994E-03 0.6811729354 0.0215388545 374.1551 + 12 -225.5933495546 0.872E-03 0.6799355423 0.0215612587 408.9804 + 14 -225.5937792322 0.927E-03 0.6817299534 0.0216588959 439.0723 + 15 -225.5935288991 0.894E-03 0.6802896532 0.0216109967 461.2611 + 18 -225.5931290148 0.872E-03 0.6780192329 0.0215352355 465.9621 + 19 -225.5931487685 0.762E-03 0.6784260179 0.0215285816 525.8461 + 20 -225.5929309280 0.755E-03 0.6773262596 0.0214845139 543.3531 + 22 -225.5928618441 0.704E-03 0.6765897090 0.0214826712 554.3061 + 24 -225.5928550066 0.647E-03 0.6762696942 0.0214906217 560.2121 + 25 -225.5927691734 0.626E-03 0.6758092444 0.0214741609 586.0291 + 27 -225.5930523949 0.590E-03 0.6776566048 0.0215246310 614.7441 + 28 -225.5933420029 0.639E-03 0.6789186516 0.0215862590 651.9618 + 29 -225.5933304168 0.617E-03 0.6784687017 0.0215946305 680.5349 + 31 -225.5931677230 0.587E-03 0.6771283444 0.0215795396 700.2385 + 32 -225.5932250444 0.571E-03 0.6776586874 0.0215859044 715.2171 + 34 -225.5932127848 0.543E-03 0.6773750009 0.0215889629 737.7715 + 35 -225.5933374046 0.542E-03 0.6780625616 0.0216128457 747.7992 + 36 -225.5932604758 0.532E-03 0.6773756035 0.0216070785 763.6512 + 38 -225.5932988793 0.505E-03 0.6777842160 0.0216060466 769.2492 + 39 -225.5932441078 0.495E-03 0.6771573707 0.0216044992 805.9321 + 41 -225.5932752304 0.473E-03 0.6776689918 0.0215988693 821.4001 + 42 -225.5934099828 0.481E-03 0.6784212383 0.0216226960 870.4362 + 43 -225.5933780585 0.469E-03 0.6782281698 0.0216177839 909.5621 + 45 -225.5932824034 0.460E-03 0.6774560426 0.0216054559 920.3291 + 50 -225.5932261459 0.441E-03 0.6771988563 0.0215925866 922.3661 + 51 -225.5932062826 0.432E-03 0.6768922475 0.0215950564 961.2321 + 52 -225.5932844526 0.422E-03 0.6775273980 0.0216023148 965.3231 + 55 -225.5933423787 0.406E-03 0.6779675175 0.0216102968 972.8063 + 56 -225.5932852719 0.403E-03 0.6776866312 0.0215982392 1005.8031 + 58 -225.5932946490 0.389E-03 0.6778693491 0.0215955990 1021.6051 + 64 -225.5932073533 0.381E-03 0.6771010508 0.0215843371 1030.8142 + 65 -225.5931754558 0.369E-03 0.6769456923 0.0215791090 1032.7591 + 67 -225.5932136138 0.360E-03 0.6772263869 0.0215838881 1071.8061 + 68 -225.5932169735 0.355E-03 0.6773842464 0.0215802189 1105.9931 + 69 -225.5931954870 0.350E-03 0.6773223722 0.0215749459 1109.1901 + 74 -225.5930965484 0.345E-03 0.6767132298 0.0215584280 1173.4811 + 77 -225.5932055676 0.355E-03 0.6773310069 0.0215781624 1207.9693 + 80 -225.5931588201 0.358E-03 0.6767657496 0.0215785533 1209.6851 + 84 -225.5931024302 0.350E-03 0.6765566280 0.0215647675 1213.1972 + 85 -225.5931068676 0.345E-03 0.6765204471 0.0215682043 1285.5141 + 92 -225.5931925517 0.330E-03 0.6769724018 0.0215833214 1300.7411 + 93 -225.5932191386 0.329E-03 0.6769931405 0.0215922656 1305.3013 + 96 -225.5932603862 0.325E-03 0.6774329244 0.0215949019 1313.3442 + 97 -225.5932468762 0.322E-03 0.6772799051 0.0215946610 1327.9272 + 103 -225.5931363628 0.315E-03 0.6765534824 0.0215767105 1341.6662 + 104 -225.5931562870 0.313E-03 0.6767787250 0.0215778226 1394.1765 + 105 -225.5931426471 0.310E-03 0.6767529518 0.0215740883 1430.5272 + 114 -225.5932556623 0.295E-03 0.6774957005 0.0215892904 1483.0331 + 122 -225.5932605241 0.280E-03 0.6775219240 0.0215908485 1495.2571 + 123 -225.5932122900 0.282E-03 0.6772388735 0.0215826970 1498.0598 + 124 -225.5931916272 0.281E-03 0.6772523776 0.0215759289 1508.2851 + 125 -225.5932095633 0.279E-03 0.6773605499 0.0215796660 1521.9382 + 126 -225.5932075988 0.277E-03 0.6773614348 0.0215788897 1542.3131 + 127 -225.5932408250 0.277E-03 0.6775526155 0.0215848577 1545.2562 + 128 -225.5932241282 0.272E-03 0.6775885877 0.0215778704 1568.6883 + 131 -225.5932647021 0.270E-03 0.6779663311 0.0215811778 1584.5628 + 135 -225.5933469853 0.273E-03 0.6785227911 0.0215935950 1590.6637 + 137 -225.5932690905 0.264E-03 0.6781330354 0.0215781789 1600.2709 + 138 -225.5932843726 0.262E-03 0.6782546289 0.0215799557 1648.9952 + 139 -225.5932897068 0.260E-03 0.6782552147 0.0215816358 1673.3545 + 148 -225.5933210397 0.245E-03 0.6785802335 0.0215829171 1681.8227 + 149 -225.5933288710 0.244E-03 0.6786666726 0.0215834561 1701.8072 + 153 -225.5933196229 0.238E-03 0.6787201803 0.0215795505 1740.9652 + 155 -225.5933042149 0.235E-03 0.6786123779 0.0215769035 1769.5855 + 156 -225.5933312487 0.235E-03 0.6787860342 0.0215815780 1775.4887 + 162 -225.5933255364 0.230E-03 0.6787736351 0.0215809345 1813.4923 + 168 -225.5933459599 0.226E-03 0.6789017467 0.0215847470 1825.1124 + 170 -225.5933599468 0.225E-03 0.6790178957 0.0215865018 1852.5984 + 172 -225.5933652732 0.223E-03 0.6790730055 0.0215869850 1854.4110 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.804131 GB ] [ VIRT MEM : 10.455944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4314.882917 s ] [ CPU TIME: 305466.626847 s ] <<<<< .. + +* Number of generators 1310639 + +.. >>>>> [ RES MEM : 4.804131 GB ] [ VIRT MEM : 10.455944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4314.886240 s ] [ CPU TIME: 305466.865822 s ] <<<<< .. + +* Number of selectors 1310639 +* 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 0.8470635918737247 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.47529104 +# PT2 -0.11803315 0.00021177 +# rPT2 -0.11553944 0.00020730 +# +# E+PT2 -225.59332418 0.00021177 +# E+rPT2 -225.59083048 0.00020730 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.719651392175785E-003 + E = -225.475291037374 + Variance = 0.678703361765323 + PT norm = 0.146911916839643 + PT2 = -0.118033145033822 + rPT2 = -0.115539444345868 + E+PT2 = -225.593324182408 +/- 2.117720513993353E-004 + E+rPT2 = -225.590830481720 +/- 2.072979173744161E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.072442766325 + Vee = 238.886015261655 + Vecp = 0.000000000000000E+000 + T = 225.206786746232 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1178 -225.65125870 + -0.1245 -225.62859676 + -0.1410 -225.61821513 + -0.1710 -225.61404907 + -0.2137 -225.61189654 + -0.2640 -225.61110721 + -0.3196 -225.60978072 + =========== =================== + +* Number of unique beta determinants 281630 +* Number of unique alpha determinants 287334 + +.. >>>>> [ RES MEM : 4.980621 GB ] [ VIRT MEM : 10.786804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4419.152840 s ] [ CPU TIME: 312822.749434 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) 4.325516309589148 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4752910376 0.002720 0.334E-03 + 2 -225.4768001992 0.003186 0.149E-04 + 3 -225.4768284885 0.003217 0.350E-05 + 4 -225.4768327376 0.003242 0.341E-06 + 5 -225.4768335815 0.003256 0.581E-07 + 6 -225.4768337275 0.003260 0.127E-07 + 7 -225.4768337555 0.003262 0.202E-08 + 8 -225.4768337610 0.003262 0.436E-09 + 9 -225.4768337621 0.003262 0.674E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.117508 GB ] [ VIRT MEM : 13.497887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5326.540034 s ] [ CPU TIME: 376399.316627 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.773888 GB ] [ VIRT MEM : 10.566723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5326.806032 s ] [ CPU TIME: 376406.281653 s ] <<<<< .. + +* Energy of state 1 -225.4768337621087 +* S^2 of state 1 0.3262108247356288E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.791489 GB ] [ VIRT MEM : 10.584846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5358.315088 s ] [ CPU TIME: 376863.650736 s ] <<<<< .. + +* Number of generators 2620816 + +.. >>>>> [ RES MEM : 4.791489 GB ] [ VIRT MEM : 10.584846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5358.321299 s ] [ CPU TIME: 376864.084614 s ] <<<<< .. + +* Number of selectors 2620816 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -225.4768337621087 + +.. >>>>> [ RES MEM : 5.055218 GB ] [ VIRT MEM : 10.850792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5360.075461 s ] [ CPU TIME: 376971.573634 s ] <<<<< .. + +* Number of generators 2620816 + +.. >>>>> [ RES MEM : 5.055218 GB ] [ VIRT MEM : 10.850792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5360.081563 s ] [ CPU TIME: 376972.012300 s ] <<<<< .. + +* Number of selectors 2620816 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 3232628 +* Number of fragmented tasks 25951 +* Number of threads for PT2 72 +* Memory (Gb) 18.30063669502735 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5924806982 0.141E-02 0.6617708651 0.0212342539 334.4156 + 4 -225.5921780352 0.100E-02 0.6585432088 0.0212452098 415.3215 + 5 -225.5925742076 0.876E-03 0.6637281449 0.0212312503 440.2376 + 6 -225.5928482227 0.762E-03 0.6643883859 0.0213134516 518.3855 + 7 -225.5929572027 0.648E-03 0.6642542319 0.0213589713 574.5646 + 8 -225.5929622600 0.514E-03 0.6665685111 0.0212878514 642.0048 + 9 -225.5927904920 0.460E-03 0.6659111440 0.0212405964 701.5847 + 11 -225.5936343573 0.708E-03 0.6717273820 0.0213620163 723.0419 + 12 -225.5941866006 0.767E-03 0.6745003206 0.0214743378 767.4083 + 13 -225.5941997521 0.705E-03 0.6744654328 0.0214823760 810.2876 + 14 -225.5944888130 0.715E-03 0.6761124008 0.0215327432 866.8883 + 15 -225.5942804948 0.673E-03 0.6750950481 0.0214857959 917.6386 + 18 -225.5945901779 0.611E-03 0.6769757973 0.0215355429 964.9157 + 19 -225.5943661719 0.620E-03 0.6758465636 0.0214896020 1021.4795 + 20 -225.5943391704 0.625E-03 0.6764085941 0.0214620060 1033.8007 + 21 -225.5941784298 0.616E-03 0.6754539154 0.0214313183 1037.4270 + 22 -225.5942206874 0.588E-03 0.6764915450 0.0214173259 1121.5146 + 24 -225.5940100672 0.597E-03 0.6753115992 0.0213747141 1147.6695 + 25 -225.5937662169 0.623E-03 0.6740506526 0.0213249318 1184.4659 + 26 -225.5938892044 0.611E-03 0.6746257252 0.0213542126 1204.5061 + 27 -225.5937101146 0.615E-03 0.6731418534 0.0213355548 1228.5293 + 28 -225.5936556129 0.599E-03 0.6728496920 0.0213273342 1309.4146 + 29 -225.5936671751 0.578E-03 0.6729124554 0.0213286384 1337.2096 + 30 -225.5936260245 0.559E-03 0.6725510640 0.0213244048 1341.6377 + 31 -225.5936410051 0.541E-03 0.6723632716 0.0213360727 1402.7864 + 32 -225.5937063718 0.528E-03 0.6728800351 0.0213431477 1430.0330 + 33 -225.5936696862 0.501E-03 0.6726572621 0.0213338120 1464.0119 + 34 -225.5937839917 0.499E-03 0.6733990207 0.0213513166 1471.3222 + 35 -225.5939288761 0.506E-03 0.6741265505 0.0213797833 1547.5326 + 36 -225.5938267392 0.503E-03 0.6733252655 0.0213678662 1558.6682 + 37 -225.5938762165 0.491E-03 0.6735617253 0.0213790012 1569.2719 + 39 -225.5938534233 0.471E-03 0.6733931842 0.0213756509 1596.0160 + 40 -225.5939732216 0.475E-03 0.6741490359 0.0213940463 1634.0436 + 41 -225.5940044186 0.464E-03 0.6745527569 0.0213939069 1712.1746 + 43 -225.5939086411 0.452E-03 0.6743018013 0.0213677464 1782.9415 + 44 -225.5940145718 0.454E-03 0.6747466803 0.0213912138 1786.0819 + 45 -225.5939397333 0.450E-03 0.6742178056 0.0213800157 1795.9216 + 47 -225.5939067980 0.449E-03 0.6741010964 0.0213734355 1868.5966 + 49 -225.5937823954 0.454E-03 0.6733422129 0.0213528577 1892.9736 + 50 -225.5936420914 0.466E-03 0.6721802438 0.0213369963 1933.6964 + 51 -225.5937737070 0.476E-03 0.6730250421 0.0213584092 1965.4063 + 53 -225.5934795010 0.486E-03 0.6715039386 0.0213010085 1971.6642 + 54 -225.5934020330 0.483E-03 0.6707831636 0.0212940165 1996.4816 + 55 -225.5934066821 0.474E-03 0.6710443803 0.0212888687 2006.6096 + 56 -225.5933620421 0.468E-03 0.6708806792 0.0212774883 2020.4299 + 58 -225.5934655315 0.463E-03 0.6713450409 0.0212996496 2076.9402 + 61 -225.5934069779 0.417E-03 0.6713538407 0.0212804025 2091.6716 + 62 -225.5934187846 0.410E-03 0.6714266129 0.0212824612 2098.4167 + 63 -225.5934387046 0.404E-03 0.6715473703 0.0212853050 2146.9361 + 67 -225.5934969300 0.380E-03 0.6713958745 0.0213104774 2184.3826 + 68 -225.5934786128 0.375E-03 0.6713059111 0.0213070314 2237.2806 + 70 -225.5934413827 0.366E-03 0.6712001290 0.0212971286 2267.6149 + 73 -225.5934672969 0.370E-03 0.6714477612 0.0212984677 2299.6770 + 74 -225.5934339963 0.366E-03 0.6713049917 0.0212911686 2330.9516 + 75 -225.5934274383 0.361E-03 0.6711821263 0.0212922354 2341.1306 + 77 -225.5933686944 0.354E-03 0.6708475572 0.0212810434 2355.9653 + 78 -225.5933579424 0.350E-03 0.6707154708 0.0212804504 2422.0846 + 80 -225.5933340405 0.344E-03 0.6707462694 0.0212720399 2469.0766 + 83 -225.5934046691 0.333E-03 0.6717237054 0.0212700450 2493.2748 + 85 -225.5934253185 0.326E-03 0.6717887159 0.0212753989 2524.0716 + 88 -225.5934611382 0.323E-03 0.6721818329 0.0212768470 2542.2286 + 89 -225.5934753754 0.320E-03 0.6722407688 0.0212802005 2562.1456 + 91 -225.5934915054 0.313E-03 0.6723950180 0.0212811589 2614.3536 + 92 -225.5934995967 0.310E-03 0.6723932288 0.0212839688 2639.0751 + 94 -225.5934737019 0.294E-03 0.6721879113 0.0212811957 2703.4898 + 97 -225.5934404455 0.287E-03 0.6720164501 0.0212743158 2766.0316 + 103 -225.5936109557 0.283E-03 0.6730836694 0.0213026709 2769.9460 + 104 -225.5935879615 0.282E-03 0.6729683906 0.0212977436 2771.4233 + 105 -225.5935361090 0.284E-03 0.6726562912 0.0212889458 2810.1131 + 108 -225.5935728614 0.289E-03 0.6727654493 0.0212987624 2852.1946 + 109 -225.5935872749 0.287E-03 0.6728246428 0.0213019214 2880.5721 + 113 -225.5936187907 0.278E-03 0.6731261716 0.0213035485 2903.3260 + 114 -225.5936479627 0.277E-03 0.6732357626 0.0213102581 2968.9008 + 118 -225.5936915834 0.269E-03 0.6735834363 0.0213149910 2970.0570 + 119 -225.5937658617 0.277E-03 0.6739304603 0.0213304713 3000.7737 + 120 -225.5937450670 0.275E-03 0.6738168235 0.0213264092 3061.3837 + 123 -225.5937526791 0.269E-03 0.6738855795 0.0213273250 3082.6742 + 124 -225.5937082554 0.271E-03 0.6735735732 0.0213206487 3110.9280 + 125 -225.5936830726 0.270E-03 0.6734183853 0.0213162083 3119.3485 + 126 -225.5936545729 0.269E-03 0.6731973089 0.0213123438 3126.6391 + 128 -225.5936450279 0.269E-03 0.6731148764 0.0213112384 3193.1862 + 135 -225.5935504729 0.267E-03 0.6724713738 0.0212967090 3213.9659 + 136 -225.5935353485 0.265E-03 0.6723987190 0.0212939419 3225.2844 + 137 -225.5934605549 0.256E-03 0.6719924924 0.0212805599 3309.1261 + 141 -225.5934657146 0.250E-03 0.6720666951 0.0212799529 3377.8870 + 145 -225.5934163260 0.249E-03 0.6717201141 0.0212730766 3378.8934 + 147 -225.5933041767 0.238E-03 0.6712217472 0.0212484507 3409.5773 + 148 -225.5933073135 0.236E-03 0.6712325584 0.0212493888 3435.5611 + 150 -225.5933078899 0.233E-03 0.6713251941 0.0212477755 3442.2874 + 151 -225.5933119625 0.232E-03 0.6713429925 0.0212487928 3469.2765 + 152 -225.5933259399 0.231E-03 0.6714497231 0.0212504455 3479.3255 + 153 -225.5933243583 0.229E-03 0.6714195698 0.0212505723 3505.8044 + 154 -225.5933234237 0.228E-03 0.6713983802 0.0212508468 3510.1440 + 156 -225.5932378546 0.216E-03 0.6709751152 0.0212337201 3534.9308 + 158 -225.5932509152 0.213E-03 0.6710399962 0.0212362335 3543.8965 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.995941 GB ] [ VIRT MEM : 11.772282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8914.253452 s ] [ CPU TIME: 620040.988100 s ] <<<<< .. + +* Number of generators 2620816 + +.. >>>>> [ RES MEM : 5.995941 GB ] [ VIRT MEM : 11.772282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8914.259714 s ] [ CPU TIME: 620041.438151 s ] <<<<< .. + +* Number of selectors 2620816 +* 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 0.8491326083516070 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.47683376 +# PT2 -0.11639258 0.00021343 +# rPT2 -0.11397274 0.00020900 +# +# E+PT2 -225.59322634 0.00021343 +# E+rPT2 -225.59080650 0.00020900 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.262108247356288E-003 + E = -225.476833762109 + Variance = 0.670902010866012 + PT norm = 0.145711091771359 + PT2 = -0.116392576277199 + rPT2 = -0.113972738742416 + E+PT2 = -225.593226338386 +/- 2.134347849209270E-004 + E+rPT2 = -225.590806500851 +/- 2.089974099585408E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.072251161990 + Vee = 238.881603734297 + Vecp = 0.000000000000000E+000 + T = 225.209463944520 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1155 -225.58906197 + -0.1178 -225.62748348 + -0.1245 -225.62595411 + -0.1410 -225.61835027 + -0.1710 -225.61441834 + -0.2137 -225.61227093 + -0.2640 -225.61143321 + =========== =================== + +* Number of unique beta determinants 504304 +* Number of unique alpha determinants 511863 + +.. >>>>> [ RES MEM : 5.637024 GB ] [ VIRT MEM : 11.685673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9155.376152 s ] [ CPU TIME: 636896.887096 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) 8.465372323989868 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4768337630 0.003262 0.337E-03 + 2 -225.4784081524 0.003742 0.153E-04 + 3 -225.4784384165 0.003778 0.378E-05 + 4 -225.4784431299 0.003800 0.412E-06 + 5 -225.4784442120 0.003808 0.871E-07 + 6 -225.4784444624 0.003811 0.153E-07 + 7 -225.4784445104 0.003813 0.257E-08 + 8 -225.4784445177 0.003813 0.544E-09 + 9 -225.4784445192 0.003812 0.903E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.858303 GB ] [ VIRT MEM : 18.083237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11273.347372 s ] [ CPU TIME: 784925.992472 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.014709 GB ] [ VIRT MEM : 12.065643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11273.811965 s ] [ CPU TIME: 784932.908941 s ] <<<<< .. + +* Energy of state 1 -225.4784445191615 +* S^2 of state 1 0.3812231824485266E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.957134 GB ] [ VIRT MEM : 11.816189 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11336.847063 s ] [ CPU TIME: 785791.010035 s ] <<<<< .. + +* Number of generators 5240586 + +.. >>>>> [ RES MEM : 5.957134 GB ] [ VIRT MEM : 11.816189 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11336.858864 s ] [ CPU TIME: 785791.846158 s ] <<<<< .. + +* Number of selectors 5240586 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -225.4784445191615 + +.. >>>>> [ RES MEM : 6.786274 GB ] [ VIRT MEM : 12.649033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11340.567165 s ] [ CPU TIME: 785981.205940 s ] <<<<< .. + +* Number of generators 5240586 + +.. >>>>> [ RES MEM : 6.786274 GB ] [ VIRT MEM : 12.649033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11340.578320 s ] [ CPU TIME: 785981.217009 s ] <<<<< .. + +* Number of selectors 5240586 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 6244827 +* Number of fragmented tasks 26192 +* Number of threads for PT2 72 +* Memory (Gb) 18.57653538964689 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5917661894 0.517E-03 0.6580222030 0.0204783352 692.3951 + 4 -225.5928276223 0.121E-02 0.6615434741 0.0207698974 834.8188 + 5 -225.5927911992 0.796E-03 0.6621832631 0.0207518307 1011.7462 + 6 -225.5922906118 0.830E-03 0.6589454299 0.0206842361 1068.3585 + 7 -225.5912726507 0.127E-02 0.6512884035 0.0205567681 1223.5937 + 8 -225.5913879705 0.110E-02 0.6525044868 0.0205578186 1361.4659 + 9 -225.5919112377 0.113E-02 0.6554970207 0.0206482808 1481.1056 + 10 -225.5923893955 0.112E-02 0.6589091909 0.0207180204 1504.4965 + 11 -225.5920532727 0.107E-02 0.6563743012 0.0206732196 1646.4565 + 12 -225.5925228565 0.115E-02 0.6588070330 0.0207706063 1707.5428 + 13 -225.5922958754 0.108E-02 0.6577690376 0.0207283913 1736.7375 + 14 -225.5923769329 0.100E-02 0.6574754964 0.0207607810 1911.1573 + 15 -225.5923040441 0.897E-03 0.6571056481 0.0207494114 1975.9894 + 17 -225.5925146808 0.800E-03 0.6583557543 0.0207848041 2019.0499 + 18 -225.5923759626 0.766E-03 0.6584459865 0.0207364530 2149.4123 + 19 -225.5925963799 0.758E-03 0.6597459921 0.0207727693 2235.8536 + 20 -225.5923002619 0.785E-03 0.6574557868 0.0207405303 2357.8255 + 22 -225.5921209783 0.730E-03 0.6568469016 0.0206958244 2458.1400 + 24 -225.5922581462 0.669E-03 0.6579963983 0.0207078557 2549.1845 + 25 -225.5922076251 0.644E-03 0.6580944600 0.0206913519 2609.3479 + 26 -225.5922666652 0.621E-03 0.6585472977 0.0206985976 2611.8716 + 27 -225.5923787639 0.608E-03 0.6590548384 0.0207247236 2766.0425 + 28 -225.5926659135 0.685E-03 0.6609975087 0.0207704796 2871.0297 + 29 -225.5928450008 0.685E-03 0.6619961489 0.0208006226 3008.2283 + 30 -225.5928644736 0.662E-03 0.6616279210 0.0208183049 3029.5796 + 31 -225.5928549562 0.640E-03 0.6617166219 0.0208130438 3056.1076 + 32 -225.5927955556 0.623E-03 0.6612771729 0.0208032630 3212.1249 + 33 -225.5925634863 0.584E-03 0.6598102696 0.0207662608 3239.2065 + 34 -225.5923684036 0.599E-03 0.6585681434 0.0207350560 3359.6696 + 35 -225.5923586890 0.582E-03 0.6581288304 0.0207447458 3422.9765 + 36 -225.5924170805 0.569E-03 0.6585194705 0.0207553233 3444.4605 + 37 -225.5924867035 0.557E-03 0.6591100351 0.0207629338 3464.6564 + 38 -225.5927619268 0.591E-03 0.6607076728 0.0208109884 3520.4710 + 39 -225.5927609636 0.576E-03 0.6608211953 0.0208047794 3603.1665 + 41 -225.5928292350 0.558E-03 0.6615284043 0.0208091094 3785.6080 + 42 -225.5928264603 0.544E-03 0.6616676964 0.0208040491 3898.9075 + 43 -225.5926675500 0.548E-03 0.6607419106 0.0207748018 3907.8366 + 44 -225.5927190109 0.538E-03 0.6611544669 0.0207809937 3928.5391 + 45 -225.5927097953 0.526E-03 0.6612289748 0.0207754546 3991.4553 + 47 -225.5927352018 0.516E-03 0.6616082871 0.0207737521 4109.2300 + 49 -225.5926947305 0.504E-03 0.6612297097 0.0207702943 4168.5854 + 50 -225.5927783012 0.501E-03 0.6615767606 0.0207895959 4225.8214 + 51 -225.5927591603 0.491E-03 0.6614410955 0.0207863896 4246.8026 + 52 -225.5927933013 0.473E-03 0.6613866763 0.0208004216 4329.4850 + 54 -225.5929007839 0.463E-03 0.6619392415 0.0208212604 4403.8656 + 55 -225.5929507443 0.457E-03 0.6622294621 0.0208304997 4444.6446 + 58 -225.5929851121 0.453E-03 0.6625077485 0.0208332574 4524.4492 + 60 -225.5929161035 0.436E-03 0.6621642725 0.0208201417 4548.8619 + 61 -225.5928490882 0.434E-03 0.6615954880 0.0208130984 4638.3258 + 62 -225.5928312170 0.428E-03 0.6613610707 0.0208129883 4639.6014 + 63 -225.5928993172 0.426E-03 0.6616429588 0.0208284656 4700.8667 + 65 -225.5927952304 0.420E-03 0.6610541467 0.0208098889 4745.7006 + 67 -225.5929512271 0.422E-03 0.6619228981 0.0208390253 4748.3029 + 68 -225.5929433915 0.416E-03 0.6619766076 0.0208351936 4788.7215 + 69 -225.5929136194 0.411E-03 0.6618330598 0.0208287310 4873.7190 + 70 -225.5928208534 0.413E-03 0.6609475181 0.0208243663 4888.0548 + 71 -225.5928697726 0.410E-03 0.6614049416 0.0208290765 4972.0635 + 73 -225.5929557716 0.411E-03 0.6619058521 0.0208424536 4975.4465 + 74 -225.5929076289 0.408E-03 0.6615078472 0.0208368753 5079.8136 + 76 -225.5928956541 0.385E-03 0.6613677666 0.0208369983 5102.9101 + 77 -225.5928809605 0.380E-03 0.6611249087 0.0208386141 5147.7188 + 78 -225.5928575708 0.376E-03 0.6610449751 0.0208326915 5231.1062 + 80 -225.5927776241 0.373E-03 0.6604561787 0.0208209652 5285.8498 + 81 -225.5927293597 0.371E-03 0.6601199224 0.0208143732 5300.2035 + 82 -225.5926878019 0.369E-03 0.6599106727 0.0208060288 5369.1857 + 84 -225.5927481137 0.357E-03 0.6604151455 0.0208119175 5448.1701 + 85 -225.5928001842 0.356E-03 0.6608673817 0.0208172091 5474.1233 + 86 -225.5927744129 0.353E-03 0.6607403031 0.0208118804 5475.3825 + 87 -225.5927750704 0.349E-03 0.6607039139 0.0208132504 5484.6120 + 88 -225.5927148241 0.350E-03 0.6602520568 0.0208055669 5491.8715 + 89 -225.5926682468 0.349E-03 0.6599691264 0.0207971939 5535.7805 + 91 -225.5926992504 0.345E-03 0.6603944801 0.0207973563 5630.3846 + 92 -225.5927515320 0.345E-03 0.6606496844 0.0208087318 5639.6736 + 93 -225.5927737162 0.343E-03 0.6607717246 0.0208118914 5709.0155 + 95 -225.5927484307 0.337E-03 0.6607525156 0.0208044500 5711.6997 + 96 -225.5927376556 0.334E-03 0.6606087073 0.0208042662 5805.9676 + 97 -225.5927705608 0.332E-03 0.6608653065 0.0208082101 5813.5185 + 98 -225.5927649950 0.328E-03 0.6608444016 0.0208067828 5866.9887 + 101 -225.5927421593 0.320E-03 0.6605759915 0.0208065424 5937.3456 + 103 -225.5927447701 0.317E-03 0.6607329237 0.0208027709 6017.5860 + 104 -225.5927037620 0.316E-03 0.6604025461 0.0207978643 6052.0535 + 105 -225.5927314616 0.315E-03 0.6606231881 0.0208007176 6074.1449 + 106 -225.5927188444 0.312E-03 0.6605015555 0.0207993166 6105.2476 + 107 -225.5926909726 0.311E-03 0.6602569165 0.0207964892 6124.4363 + 108 -225.5926979025 0.308E-03 0.6603435313 0.0207962180 6151.8996 + 111 -225.5927305148 0.300E-03 0.6604576998 0.0208036920 6189.0940 + 112 -225.5927519542 0.299E-03 0.6605695841 0.0208076890 6315.6386 + 116 -225.5928398108 0.282E-03 0.6610236341 0.0208248674 6328.8549 + 117 -225.5928470930 0.280E-03 0.6610504165 0.0208263062 6367.9380 + 118 -225.5928370317 0.277E-03 0.6609879123 0.0208246025 6420.3307 + 120 -225.5928833708 0.275E-03 0.6612420171 0.0208326201 6498.6447 + 121 -225.5929325713 0.277E-03 0.6615065769 0.0208416450 6527.3274 + 123 -225.5929119443 0.277E-03 0.6613333491 0.0208396715 6574.1627 + 124 -225.5929463194 0.277E-03 0.6616055227 0.0208438940 6658.8367 + 126 -225.5929857435 0.277E-03 0.6618003904 0.0208516092 6695.3505 + 128 -225.5930154180 0.275E-03 0.6619971948 0.0208561873 6728.1232 + 129 -225.5930354985 0.274E-03 0.6621681187 0.0208583680 6757.3903 + 131 -225.5930479286 0.271E-03 0.6621142248 0.0208634854 6818.8215 + 133 -225.5930224822 0.269E-03 0.6619224813 0.0208600619 6886.4900 + 135 -225.5929983865 0.269E-03 0.6618341913 0.0208545095 6925.8030 + 136 -225.5929803354 0.267E-03 0.6617304116 0.0208514171 6947.7075 + 137 -225.5929277816 0.263E-03 0.6615250183 0.0208388313 6970.8926 + 138 -225.5929598207 0.263E-03 0.6617423109 0.0208437091 7078.4535 + 142 -225.5929767433 0.257E-03 0.6617405530 0.0208485296 7110.9935 + 143 -225.5929808218 0.255E-03 0.6617673148 0.0208494156 7162.2815 + 145 -225.5929980626 0.255E-03 0.6619171238 0.0208514311 7177.6188 + 146 -225.5929726910 0.255E-03 0.6616576885 0.0208496025 7184.7987 + 147 -225.5929742264 0.253E-03 0.6616498152 0.0208502746 7225.1506 + 148 -225.5929775097 0.252E-03 0.6616639971 0.0208509980 7292.3385 + 150 -225.5929881396 0.249E-03 0.6617489400 0.0208521486 7304.5657 + 152 -225.5929785660 0.246E-03 0.6616761581 0.0208508266 7361.4673 + 153 -225.5929431854 0.247E-03 0.6614444810 0.0208454817 7436.7995 + 154 -225.5929353291 0.245E-03 0.6613754420 0.0208446960 7479.9149 + 155 -225.5929291654 0.244E-03 0.6613382485 0.0208435343 7496.6985 + 156 -225.5929330315 0.242E-03 0.6613757471 0.0208438436 7511.1845 + 157 -225.5929684897 0.243E-03 0.6616125323 0.0208494994 7531.1544 + 158 -225.5929521073 0.239E-03 0.6614287091 0.0208491331 7599.7776 + 162 -225.5929457797 0.235E-03 0.6613726927 0.0208481254 7614.7036 + 163 -225.5929667072 0.234E-03 0.6614919892 0.0208519225 7673.0025 + 165 -225.5929897837 0.234E-03 0.6616640750 0.0208548626 7698.8943 + 167 -225.5929976120 0.232E-03 0.6617173574 0.0208562001 7782.9928 + 168 -225.5929922611 0.231E-03 0.6617072683 0.0208548526 7788.4335 + 169 -225.5929846594 0.226E-03 0.6615451768 0.0208561039 7862.3002 + 170 -225.5929468697 0.228E-03 0.6612773905 0.0208506609 7881.1102 + 174 -225.5929548289 0.224E-03 0.6613307883 0.0208520758 7887.1238 + 175 -225.5929546570 0.223E-03 0.6613114721 0.0208524648 7908.5114 + 176 -225.5929691161 0.222E-03 0.6613764211 0.0208555474 7928.7153 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.020416 GB ] [ VIRT MEM : 13.645912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19289.177253 s ] [ CPU TIME: 1340133.155081 s ] <<<<< .. + +* Number of generators 5240586 + +.. >>>>> [ RES MEM : 8.020416 GB ] [ VIRT MEM : 13.645912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19289.188443 s ] [ CPU TIME: 1340133.166185 s ] <<<<< .. + +* Number of selectors 5240586 +* 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 0.8514643577258497 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.47844452 +# PT2 -0.11452460 0.00022177 +# rPT2 -0.11218492 0.00021724 +# +# E+PT2 -225.59296912 0.00022177 +# E+rPT2 -225.59062944 0.00021724 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.812231824485266E-003 + E = -225.478444519162 + Variance = 0.661376421080550 + PT norm = 0.144414498407750 + PT2 = -0.114524596957591 + rPT2 = -0.112184919066013 + E+PT2 = -225.592969116119 +/- 2.217727277319247E-004 + E+rPT2 = -225.590629438228 +/- 2.172420263645894E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.074043659956 + Vee = 238.878178475346 + Vecp = 0.000000000000000E+000 + T = 225.213070944384 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1140 -225.57951883 + -0.1155 -225.58382511 + -0.1178 -225.61022985 + -0.1245 -225.62041916 + -0.1410 -225.61721970 + -0.1710 -225.61415352 + -0.2137 -225.61223474 + =========== =================== + +* Number of unique beta determinants 847564 +* Number of unique alpha determinants 874708 + +.. >>>>> [ RES MEM : 8.236927 GB ] [ VIRT MEM : 14.872902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19976.917756 s ] [ CPU TIME: 1388147.604370 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 72 +* Memory(Gb) 16.49039776995778 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4784445193 0.003812 0.371E-03 + 2 -225.4802161842 0.004443 0.157E-04 + 3 -225.4802470896 0.004486 0.399E-05 + 4 -225.4802515342 0.004510 0.213E-06 + 5 -225.4802521507 0.004519 0.412E-07 + 6 -225.4802522805 0.004524 0.125E-07 + 7 -225.4802523128 0.004527 0.238E-08 + 8 -225.4802523195 0.004527 0.370E-09 + 9 -225.4802523206 0.004527 0.736E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.769630 GB ] [ VIRT MEM : 27.738186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26057.279817 s ] [ CPU TIME: 1812346.342393 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.082233 GB ] [ VIRT MEM : 15.704967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26058.236884 s ] [ CPU TIME: 1812353.092914 s ] <<<<< .. + +* Energy of state 1 -225.4802523206055 +* S^2 of state 1 0.4526611489600436E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.175552 GB ] [ VIRT MEM : 14.288723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26186.990570 s ] [ CPU TIME: 1814024.769270 s ] <<<<< .. + +* Number of generators 10480503 + +.. >>>>> [ RES MEM : 8.175552 GB ] [ VIRT MEM : 14.288723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26187.014388 s ] [ CPU TIME: 1814026.480163 s ] <<<<< .. + +* Number of selectors 10480503 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -225.4802523206055 + +.. >>>>> [ RES MEM : 10.012623 GB ] [ VIRT MEM : 16.128902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26194.916237 s ] [ CPU TIME: 1814391.473062 s ] <<<<< .. + +* Number of generators 10480503 + +.. >>>>> [ RES MEM : 10.012623 GB ] [ VIRT MEM : 16.128902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26194.938984 s ] [ CPU TIME: 1814391.495677 s ] <<<<< .. + +* Number of selectors 10480503 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* Number of tasks 11667618 +* Number of fragmented tasks 26399 +* Number of threads for PT2 72 +* Memory (Gb) 19.11322802606970 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5927225334 0.303E-02 0.6513867758 0.0204224515 1172.5519 + 4 -225.5954356291 0.360E-02 0.6629932697 0.0210203812 1480.4700 + 5 -225.5954174529 0.272E-02 0.6651804027 0.0209627908 1733.1239 + 6 -225.5942613088 0.251E-02 0.6579808799 0.0207656363 1971.4150 + 7 -225.5945220958 0.212E-02 0.6593085811 0.0208198597 2303.7758 + 8 -225.5939123516 0.195E-02 0.6568697845 0.0206624368 2500.5308 + 9 -225.5940538302 0.169E-02 0.6580949622 0.0206715076 2736.2530 + 10 -225.5941363440 0.151E-02 0.6586159723 0.0206835914 2811.0680 + 11 -225.5939524793 0.137E-02 0.6572807792 0.0206547841 2943.7660 + 12 -225.5941254867 0.127E-02 0.6575276242 0.0207078243 3149.6890 + 13 -225.5937680895 0.122E-02 0.6553964410 0.0206489595 3346.4659 + 14 -225.5939613328 0.114E-02 0.6568045905 0.0206700242 3555.7143 + 15 -225.5936877010 0.106E-02 0.6555665995 0.0206084180 3621.1836 + 16 -225.5936727715 0.989E-03 0.6551356151 0.0206146880 3666.6510 + 17 -225.5938737870 0.950E-03 0.6563276773 0.0206511632 3813.5119 + 18 -225.5938547521 0.895E-03 0.6562384105 0.0206486000 4012.9050 + 19 -225.5941346008 0.866E-03 0.6578610525 0.0207054093 4133.1059 + 20 -225.5938367645 0.875E-03 0.6565222447 0.0206432354 4437.2101 + 22 -225.5938666125 0.790E-03 0.6568758289 0.0206461056 4582.9303 + 23 -225.5939404107 0.758E-03 0.6572111926 0.0206646199 4696.3900 + 24 -225.5939452005 0.726E-03 0.6569050596 0.0206757299 4887.7180 + 25 -225.5940513669 0.704E-03 0.6576840284 0.0206900436 4913.3446 + 26 -225.5937594406 0.738E-03 0.6562813251 0.0206303779 4919.7239 + 27 -225.5938400351 0.718E-03 0.6561811827 0.0206606578 5167.7630 + 28 -225.5939091528 0.696E-03 0.6564827249 0.0206781719 5391.7150 + 29 -225.5937804022 0.683E-03 0.6559670207 0.0206484775 5603.4144 + 30 -225.5938232816 0.661E-03 0.6558783420 0.0206671493 5738.4504 + 31 -225.5937193191 0.648E-03 0.6552467110 0.0206474133 5789.0970 + 32 -225.5937558890 0.628E-03 0.6551227388 0.0206639138 6042.5760 + 33 -225.5938959581 0.614E-03 0.6562701893 0.0206784789 6222.7320 + 34 -225.5939715779 0.601E-03 0.6568290850 0.0206907773 6320.5430 + 35 -225.5939979151 0.584E-03 0.6568492340 0.0206995808 6410.0725 + 36 -225.5938551062 0.585E-03 0.6560721223 0.0206727501 6631.8230 + 38 -225.5937449835 0.557E-03 0.6549399072 0.0206670026 6678.9540 + 39 -225.5936865857 0.546E-03 0.6544511319 0.0206599907 6691.3151 + 40 -225.5936671889 0.532E-03 0.6544358686 0.0206531783 6835.0089 + 41 -225.5935699865 0.528E-03 0.6538493768 0.0206360918 7113.8430 + 42 -225.5934663750 0.526E-03 0.6531563993 0.0206205729 7217.3550 + 43 -225.5934382509 0.491E-03 0.6531375231 0.0206130665 7486.2029 + 45 -225.5934579731 0.469E-03 0.6534481122 0.0206125299 7507.1610 + 46 -225.5934035720 0.462E-03 0.6530174344 0.0206055851 7564.8843 + 47 -225.5934067112 0.461E-03 0.6532240811 0.0206011870 7774.0349 + 48 -225.5932805477 0.469E-03 0.6523796911 0.0205823644 7811.8890 + 49 -225.5932176641 0.463E-03 0.6521215470 0.0205682777 7866.6110 + 50 -225.5933262796 0.467E-03 0.6528323264 0.0205856592 8012.7649 + 51 -225.5932953151 0.459E-03 0.6525001963 0.0205847613 8089.5680 + 52 -225.5932908521 0.443E-03 0.6525690375 0.0205811117 8113.1497 + 53 -225.5933129413 0.435E-03 0.6528006221 0.0205815753 8171.9441 + 54 -225.5932410404 0.433E-03 0.6522874879 0.0205707324 8261.8203 + 55 -225.5932540025 0.425E-03 0.6526280213 0.0205659136 8340.1840 + 56 -225.5932045998 0.420E-03 0.6525448013 0.0205519481 8436.5100 + 58 -225.5931692170 0.414E-03 0.6522470364 0.0205480518 8532.7689 + 59 -225.5930160643 0.417E-03 0.6514749805 0.0205160939 8534.9191 + 60 -225.5930147954 0.410E-03 0.6514840690 0.0205155314 8709.1260 + 62 -225.5928302997 0.421E-03 0.6503824724 0.0204831284 8736.4060 + 63 -225.5928623519 0.415E-03 0.6506215960 0.0204866892 8847.9699 + 65 -225.5927894398 0.407E-03 0.6501230042 0.0204774831 8855.1829 + 67 -225.5927995015 0.395E-03 0.6500980703 0.0204819558 8949.0491 + 68 -225.5928131395 0.389E-03 0.6502854927 0.0204811730 9118.6590 + 70 -225.5928741549 0.372E-03 0.6508302380 0.0204876252 9175.1452 + 71 -225.5928350826 0.368E-03 0.6507193073 0.0204788735 9301.6748 + 72 -225.5928172279 0.364E-03 0.6507336373 0.0204726147 9316.1311 + 73 -225.5927758325 0.361E-03 0.6504185079 0.0204670250 9367.0621 + 74 -225.5927690711 0.356E-03 0.6503243157 0.0204672945 9512.8013 + 77 -225.5928274911 0.341E-03 0.6506189466 0.0204794011 9708.2439 + 78 -225.5928600536 0.338E-03 0.6508362109 0.0204839824 9754.7476 + 80 -225.5928525583 0.331E-03 0.6508776242 0.0204814160 9912.6080 + 82 -225.5929095468 0.334E-03 0.6511754075 0.0204931649 9990.3169 + 84 -225.5929391639 0.330E-03 0.6512905267 0.0204995274 10134.5939 + 86 -225.5928923245 0.321E-03 0.6508467106 0.0204967735 10157.0205 + 87 -225.5929202463 0.319E-03 0.6510331499 0.0205006718 10284.0884 + 89 -225.5928908864 0.313E-03 0.6508701877 0.0204953499 10371.9468 + 91 -225.5928690310 0.311E-03 0.6507685407 0.0204910646 10484.8100 + 92 -225.5928799794 0.308E-03 0.6507481380 0.0204946440 10680.1301 + 95 -225.5928934333 0.294E-03 0.6508049743 0.0204976403 10747.7030 + 96 -225.5928672077 0.292E-03 0.6506139020 0.0204935223 10841.0950 + 100 -225.5929096342 0.289E-03 0.6509734252 0.0204984501 10981.6380 + 101 -225.5928888470 0.287E-03 0.6508328385 0.0204954275 11045.0500 + 103 -225.5927987991 0.290E-03 0.6502581582 0.0204812551 11209.4370 + 104 -225.5928218022 0.288E-03 0.6504089025 0.0204849369 11227.4419 + 105 -225.5927176951 0.293E-03 0.6497400089 0.0204686003 11304.7870 + 107 -225.5927993836 0.299E-03 0.6501836276 0.0204838514 11363.1120 + 108 -225.5927890744 0.297E-03 0.6501329205 0.0204824421 11365.7718 + 109 -225.5927904141 0.294E-03 0.6500911080 0.0204839012 11431.6260 + 111 -225.5927847234 0.292E-03 0.6500942733 0.0204822296 11607.9760 + 112 -225.5927765990 0.289E-03 0.6499909813 0.0204820853 11624.4782 + 113 -225.5927936209 0.287E-03 0.6500284360 0.0204867779 11710.1710 + 114 -225.5928454855 0.277E-03 0.6503614892 0.0204952997 11734.3660 + 117 -225.5928567034 0.270E-03 0.6505058210 0.0204953832 11778.8980 + 118 -225.5928317187 0.269E-03 0.6504358775 0.0204895488 11800.0779 + 119 -225.5928346248 0.267E-03 0.6504149593 0.0204909271 11845.9714 + 120 -225.5928098628 0.266E-03 0.6502467193 0.0204873484 11953.4064 + 121 -225.5928001039 0.264E-03 0.6501936249 0.0204855563 11993.7629 + 122 -225.5928517108 0.267E-03 0.6505425773 0.0204932752 12049.6579 + 123 -225.5928800509 0.266E-03 0.6506695910 0.0204993198 12215.1440 + 125 -225.5928308296 0.264E-03 0.6504287000 0.0204894394 12365.2290 + 126 -225.5928277363 0.262E-03 0.6504324078 0.0204881925 12436.4041 + 128 -225.5929025779 0.256E-03 0.6509769232 0.0204975555 12480.3919 + 129 -225.5929238411 0.255E-03 0.6511383198 0.0205005095 12525.2430 + 131 -225.5929708792 0.255E-03 0.6513809781 0.0205097977 12599.6951 + 134 -225.5930334482 0.255E-03 0.6518489329 0.0205180051 12716.6961 + 135 -225.5930422579 0.253E-03 0.6519589902 0.0205181689 12776.0310 + 137 -225.5930693743 0.250E-03 0.6521586146 0.0205212754 12946.7629 + 139 -225.5931001983 0.251E-03 0.6522655722 0.0205289553 12966.2410 + 140 -225.5931093274 0.249E-03 0.6523359619 0.0205306199 12976.6592 + 141 -225.5930981470 0.247E-03 0.6522378558 0.0205295379 13072.2163 + 143 -225.5931048137 0.245E-03 0.6522254657 0.0205322808 13242.8569 + 145 -225.5930699427 0.244E-03 0.6519230165 0.0205290424 13309.7949 + 147 -225.5929595980 0.243E-03 0.6512430175 0.0205113137 13359.6988 + 148 -225.5929935245 0.244E-03 0.6514424549 0.0205171587 13403.4780 + 150 -225.5929706564 0.241E-03 0.6513381466 0.0205123415 13438.0220 + 151 -225.5929582883 0.240E-03 0.6512815760 0.0205096155 13548.8420 + 152 -225.5929592900 0.238E-03 0.6513484496 0.0205083937 13617.3239 + 153 -225.5929464067 0.237E-03 0.6512783710 0.0205059553 13719.6409 + 154 -225.5929680150 0.237E-03 0.6513876133 0.0205109540 13783.8315 + 157 -225.5929833289 0.234E-03 0.6515160617 0.0205120019 13916.9423 + 158 -225.5929793012 0.233E-03 0.6514799823 0.0205112547 13996.7320 + 160 -225.5929828580 0.230E-03 0.6515763921 0.0205100564 14042.5099 + 161 -225.5929622449 0.230E-03 0.6514347221 0.0205067136 14092.2159 + 162 -225.5929613467 0.228E-03 0.6514253295 0.0205067072 14113.4519 + 165 -225.5929692924 0.225E-03 0.6515291050 0.0205069563 14192.0389 + 166 -225.5929517199 0.224E-03 0.6513979095 0.0205043510 14229.4363 + 167 -225.5929761466 0.224E-03 0.6514991128 0.0205101675 14247.6276 + 168 -225.5930232975 0.228E-03 0.6517570096 0.0205190350 14320.8071 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.885490 GB ] [ VIRT MEM : 17.092987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40556.467987 s ] [ CPU TIME: 2841135.659977 s ] <<<<< .. + +* Number of generators 10480503 + +.. >>>>> [ RES MEM : 11.885490 GB ] [ VIRT MEM : 17.092987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40556.490846 s ] [ CPU TIME: 2841135.682722 s ] <<<<< .. + +* Number of selectors 10480503 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8536384432867656 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.48025232 +# PT2 -0.11284138 0.00022135 +# rPT2 -0.11057131 0.00021690 +# +# E+PT2 -225.59309370 0.00022135 +# E+rPT2 -225.59082364 0.00021690 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 4.526611489600436E-003 + E = -225.480252320605 + Variance = 0.652206848805533 + PT norm = 0.143283954309224 + PT2 = -0.112841375826117 + rPT2 = -0.110571314500964 + E+PT2 = -225.593093696432 +/- 2.213493440462090E-004 + E+rPT2 = -225.590823635106 +/- 2.168963977613159E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.074825802104 + Vee = 238.873606827555 + Vecp = 0.000000000000000E+000 + T = 225.216616932880 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1122 -225.60413086 + -0.1140 -225.59110913 + -0.1155 -225.58937151 + -0.1178 -225.60533557 + -0.1245 -225.61669943 + -0.1410 -225.61621580 + -0.1710 -225.61387029 + =========== =================== + +* Number of unique beta determinants 1408673 +* Number of unique alpha determinants 1429002 diff --git a/imidazole/cc-pvdz/slurm-487471.out b/imidazole/cc-pvdz/slurm-487471.out index 4bdda35..4800240 100644 --- a/imidazole/cc-pvdz/slurm-487471.out +++ b/imidazole/cc-pvdz/slurm-487471.out @@ -522,3 +522,9087 @@ 13.07 % in 1116 seconds 13.18 % in 1126 seconds 13.30 % in 1136 seconds +13.42 % in 1146 seconds +13.53 % in 1156 seconds +13.64 % in 1167 seconds +13.73 % in 1177 seconds +13.84 % in 1187 seconds +13.93 % in 1197 seconds +14.07 % in 1208 seconds +14.14 % in 1219 seconds +14.18 % in 1229 seconds +14.21 % in 1241 seconds + 2.94 % in 3 seconds +11.76 % in 16 seconds +26.47 % in 26 seconds +47.06 % in 36 seconds +73.53 % in 46 seconds + 2.94 % in 3 seconds +11.76 % in 16 seconds +26.47 % in 26 seconds +47.06 % in 36 seconds +73.53 % in 46 seconds + 2.94 % in 3 seconds +11.76 % in 16 seconds +26.47 % in 26 seconds +50.00 % in 36 seconds +73.53 % in 46 seconds + 2.94 % in 3 seconds +11.76 % in 16 seconds +26.47 % in 26 seconds +47.06 % in 36 seconds +73.53 % in 46 seconds + 2.94 % in 2 seconds +11.76 % in 16 seconds +29.41 % in 27 seconds +52.94 % in 37 seconds +76.47 % in 47 seconds + 2.94 % in 2 seconds +11.76 % in 16 seconds +26.47 % in 26 seconds +50.00 % in 37 seconds +76.47 % in 47 seconds + 2.94 % in 2 seconds +11.76 % in 16 seconds +26.47 % in 26 seconds +50.00 % in 37 seconds +76.47 % in 47 seconds + 2.94 % in 3 seconds +11.76 % in 16 seconds +26.47 % in 26 seconds +47.06 % in 36 seconds +70.59 % in 46 seconds +94.12 % in 56 seconds + 2.94 % in 2 seconds + 8.82 % in 12 seconds +20.59 % in 23 seconds +41.18 % in 33 seconds +64.71 % in 43 seconds +91.18 % in 54 seconds + 2.94 % in 2 seconds +11.76 % in 15 seconds +26.47 % in 25 seconds +47.06 % in 35 seconds +73.53 % in 45 seconds + 0.00 % in 10 seconds + 0.01 % in 20 seconds + 0.04 % in 30 seconds + 0.11 % in 40 seconds + 0.19 % in 50 seconds + 0.21 % in 60 seconds + 0.26 % in 70 seconds + 0.35 % in 81 seconds + 0.38 % in 93 seconds + 0.44 % in 103 seconds + 0.54 % in 113 seconds + 0.60 % in 125 seconds + 0.63 % in 135 seconds + 0.78 % in 145 seconds + 0.87 % in 156 seconds + 0.89 % in 167 seconds + 0.98 % in 177 seconds + 1.10 % in 187 seconds + 1.13 % in 197 seconds + 1.19 % in 207 seconds + 1.29 % in 217 seconds + 1.35 % in 227 seconds + 1.41 % in 239 seconds + 1.48 % in 249 seconds + 1.55 % in 259 seconds + 1.62 % in 271 seconds + 1.68 % in 281 seconds + 1.79 % in 291 seconds + 1.83 % in 301 seconds + 1.86 % in 311 seconds + 1.95 % in 321 seconds + 2.02 % in 331 seconds + 2.08 % in 341 seconds + 2.14 % in 351 seconds + 2.24 % in 361 seconds + 2.31 % in 371 seconds + 2.38 % in 381 seconds + 2.42 % in 392 seconds + 2.50 % in 402 seconds + 2.56 % in 412 seconds + 2.62 % in 422 seconds + 2.69 % in 432 seconds + 2.75 % in 442 seconds + 2.84 % in 452 seconds + 2.92 % in 463 seconds + 2.99 % in 473 seconds + 3.05 % in 483 seconds + 3.11 % in 493 seconds + 3.19 % in 503 seconds + 3.25 % in 513 seconds + 3.31 % in 524 seconds + 3.39 % in 534 seconds + 3.47 % in 544 seconds + 3.51 % in 554 seconds + 3.57 % in 564 seconds + 3.64 % in 574 seconds + 3.69 % in 584 seconds + 3.75 % in 595 seconds + 3.82 % in 605 seconds + 3.90 % in 615 seconds + 3.98 % in 626 seconds + 4.04 % in 636 seconds + 4.12 % in 646 seconds + 4.17 % in 656 seconds + 4.25 % in 666 seconds + 4.33 % in 677 seconds + 4.41 % in 687 seconds + 4.45 % in 697 seconds + 4.52 % in 707 seconds + 4.61 % in 717 seconds + 4.66 % in 728 seconds + 4.70 % in 738 seconds + 4.77 % in 748 seconds + 4.87 % in 758 seconds + 4.93 % in 769 seconds + 4.97 % in 779 seconds + 5.08 % in 789 seconds + 5.13 % in 799 seconds + 5.18 % in 809 seconds + 5.22 % in 819 seconds + 5.30 % in 830 seconds + 5.36 % in 840 seconds + 5.41 % in 850 seconds + 5.48 % in 860 seconds + 5.54 % in 870 seconds + 5.63 % in 880 seconds + 5.67 % in 890 seconds + 5.74 % in 900 seconds + 5.81 % in 910 seconds + 5.88 % in 920 seconds + 5.92 % in 930 seconds + 5.97 % in 940 seconds + 6.06 % in 950 seconds + 6.10 % in 960 seconds + 6.15 % in 970 seconds + 6.22 % in 980 seconds + 6.29 % in 990 seconds + 6.34 % in 1000 seconds + 6.40 % in 1010 seconds + 6.47 % in 1020 seconds + 6.55 % in 1031 seconds + 6.61 % in 1041 seconds + 6.67 % in 1051 seconds + 6.74 % in 1061 seconds + 6.79 % in 1071 seconds + 6.86 % in 1081 seconds + 6.87 % in 1091 seconds + 6.94 % in 1101 seconds + 7.01 % in 1111 seconds + 7.05 % in 1121 seconds + 7.10 % in 1131 seconds + 7.17 % in 1141 seconds + 7.23 % in 1151 seconds + 7.27 % in 1161 seconds + 7.34 % in 1171 seconds + 7.39 % in 1181 seconds + 7.45 % in 1191 seconds + 7.51 % in 1201 seconds + 7.58 % in 1211 seconds + 7.63 % in 1221 seconds + 7.69 % in 1231 seconds + 7.75 % in 1241 seconds + 7.80 % in 1251 seconds + 7.86 % in 1261 seconds + 7.93 % in 1271 seconds + 7.96 % in 1282 seconds + 8.03 % in 1292 seconds + 8.10 % in 1302 seconds + 8.15 % in 1312 seconds + 8.19 % in 1323 seconds + 8.29 % in 1333 seconds + 8.32 % in 1343 seconds + 8.37 % in 1353 seconds + 8.45 % in 1363 seconds + 8.50 % in 1373 seconds + 8.56 % in 1383 seconds + 8.63 % in 1394 seconds + 8.69 % in 1404 seconds + 8.74 % in 1414 seconds + 8.78 % in 1424 seconds + 8.84 % in 1435 seconds + 8.90 % in 1445 seconds + 8.97 % in 1457 seconds + 9.05 % in 1469 seconds + 9.09 % in 1479 seconds + 9.16 % in 1489 seconds + 9.22 % in 1500 seconds + 9.31 % in 1511 seconds + 9.35 % in 1521 seconds + 9.40 % in 1532 seconds + 9.44 % in 1542 seconds + 9.50 % in 1552 seconds + 9.57 % in 1562 seconds + 9.61 % in 1573 seconds + 9.67 % in 1583 seconds + 9.73 % in 1593 seconds + 9.79 % in 1603 seconds + 9.82 % in 1613 seconds + 9.88 % in 1623 seconds + 9.97 % in 1634 seconds +10.05 % in 1644 seconds +10.09 % in 1654 seconds +10.18 % in 1664 seconds +10.21 % in 1675 seconds +10.26 % in 1685 seconds +10.32 % in 1695 seconds +10.39 % in 1705 seconds +10.42 % in 1715 seconds +10.45 % in 1725 seconds +10.52 % in 1735 seconds +10.59 % in 1745 seconds +10.64 % in 1755 seconds +10.71 % in 1766 seconds +10.76 % in 1776 seconds +10.83 % in 1786 seconds +10.88 % in 1796 seconds +10.94 % in 1806 seconds +10.97 % in 1816 seconds +11.02 % in 1826 seconds +11.08 % in 1836 seconds +11.13 % in 1846 seconds +11.19 % in 1856 seconds +11.30 % in 1866 seconds +11.35 % in 1876 seconds +11.42 % in 1886 seconds +11.48 % in 1896 seconds +11.53 % in 1906 seconds +11.58 % in 1916 seconds +11.64 % in 1926 seconds +11.69 % in 1936 seconds +11.72 % in 1946 seconds +11.76 % in 1956 seconds +11.79 % in 1966 seconds +11.84 % in 1976 seconds +11.89 % in 1986 seconds +11.96 % in 1996 seconds +12.03 % in 2006 seconds +12.08 % in 2016 seconds +12.14 % in 2026 seconds +12.20 % in 2036 seconds +12.25 % in 2046 seconds +12.31 % in 2056 seconds +12.34 % in 2066 seconds +12.40 % in 2076 seconds +12.45 % in 2086 seconds +12.49 % in 2096 seconds +12.56 % in 2106 seconds +12.60 % in 2116 seconds +12.64 % in 2126 seconds +12.68 % in 2136 seconds +12.75 % in 2146 seconds +12.82 % in 2156 seconds +12.87 % in 2166 seconds +12.92 % in 2177 seconds +12.98 % in 2187 seconds +13.04 % in 2197 seconds +13.12 % in 2207 seconds +13.16 % in 2217 seconds +13.21 % in 2227 seconds +13.26 % in 2239 seconds +13.32 % in 2249 seconds +13.34 % in 2259 seconds +13.39 % in 2269 seconds +13.45 % in 2279 seconds +13.51 % in 2289 seconds +13.55 % in 2299 seconds +13.61 % in 2309 seconds +13.66 % in 2320 seconds +13.70 % in 2330 seconds +13.76 % in 2340 seconds +13.83 % in 2350 seconds +13.88 % in 2360 seconds +13.93 % in 2370 seconds +13.99 % in 2380 seconds +14.04 % in 2390 seconds +14.11 % in 2400 seconds +14.15 % in 2411 seconds +14.21 % in 2421 seconds +14.25 % in 2431 seconds +14.29 % in 2442 seconds +14.32 % in 2452 seconds +14.38 % in 2462 seconds +14.44 % in 2473 seconds +14.49 % in 2483 seconds +14.56 % in 2495 seconds +14.60 % in 2505 seconds +14.66 % in 2515 seconds +14.72 % in 2525 seconds +14.75 % in 2535 seconds +14.82 % in 2546 seconds +14.86 % in 2556 seconds +14.92 % in 2566 seconds +14.96 % in 2576 seconds +15.01 % in 2586 seconds +15.07 % in 2597 seconds +15.09 % in 2607 seconds +15.14 % in 2617 seconds +15.18 % in 2627 seconds +15.23 % in 2637 seconds +15.28 % in 2651 seconds +15.36 % in 2661 seconds +15.39 % in 2672 seconds +15.44 % in 2685 seconds +15.46 % in 2696 seconds +15.47 % in 2706 seconds +15.50 % in 2716 seconds +15.51 % in 2728 seconds + 1.49 % in 3 seconds + 5.97 % in 18 seconds + 8.96 % in 31 seconds +16.42 % in 42 seconds +23.88 % in 53 seconds +34.33 % in 63 seconds +46.27 % in 74 seconds +61.19 % in 84 seconds +74.63 % in 94 seconds +86.57 % in 105 seconds + 1.49 % in 4 seconds + 5.97 % in 19 seconds + 8.96 % in 31 seconds +14.93 % in 41 seconds +22.39 % in 51 seconds +31.34 % in 61 seconds +43.28 % in 72 seconds +56.72 % in 82 seconds +70.15 % in 92 seconds +83.58 % in 103 seconds +95.52 % in 113 seconds + 1.49 % in 3 seconds + 5.97 % in 18 seconds + 8.96 % in 31 seconds +16.42 % in 42 seconds +23.88 % in 53 seconds +32.84 % in 63 seconds +44.78 % in 73 seconds +58.21 % in 84 seconds +73.13 % in 94 seconds +85.07 % in 104 seconds +97.01 % in 114 seconds + 1.49 % in 3 seconds + 5.97 % in 18 seconds + 8.96 % in 31 seconds +16.42 % in 42 seconds +23.88 % in 53 seconds +34.33 % in 64 seconds +46.27 % in 74 seconds +61.19 % in 85 seconds +74.63 % in 95 seconds +86.57 % in 105 seconds + 1.49 % in 3 seconds + 5.97 % in 19 seconds + 8.96 % in 31 seconds +14.93 % in 41 seconds +22.39 % in 51 seconds +31.34 % in 61 seconds +41.79 % in 71 seconds +55.22 % in 81 seconds +68.66 % in 91 seconds +82.09 % in 101 seconds +92.54 % in 111 seconds + 1.49 % in 3 seconds + 5.97 % in 19 seconds + 8.96 % in 31 seconds +14.93 % in 41 seconds +22.39 % in 51 seconds +31.34 % in 61 seconds +41.79 % in 71 seconds +55.22 % in 81 seconds +68.66 % in 91 seconds +82.09 % in 101 seconds +92.54 % in 111 seconds + 1.49 % in 3 seconds + 5.97 % in 19 seconds + 8.96 % in 31 seconds +14.93 % in 41 seconds +22.39 % in 51 seconds +31.34 % in 61 seconds +41.79 % in 71 seconds +55.22 % in 81 seconds +68.66 % in 91 seconds +82.09 % in 102 seconds +94.03 % in 112 seconds + 1.49 % in 3 seconds + 5.97 % in 19 seconds + 8.96 % in 31 seconds +16.42 % in 42 seconds +23.88 % in 53 seconds +34.33 % in 63 seconds +46.27 % in 73 seconds +58.21 % in 83 seconds +71.64 % in 93 seconds +85.07 % in 103 seconds +95.52 % in 113 seconds + 1.49 % in 3 seconds + 5.97 % in 13 seconds + 7.46 % in 25 seconds +11.94 % in 35 seconds +19.40 % in 46 seconds +26.87 % in 56 seconds +37.31 % in 66 seconds +49.25 % in 76 seconds +62.69 % in 86 seconds +76.12 % in 96 seconds +88.06 % in 106 seconds + 0.00 % in 13 seconds + 0.01 % in 25 seconds + 0.01 % in 35 seconds + 0.03 % in 49 seconds + 0.06 % in 59 seconds + 0.07 % in 69 seconds + 0.11 % in 81 seconds + 0.13 % in 91 seconds + 0.21 % in 104 seconds + 0.21 % in 117 seconds + 0.25 % in 127 seconds + 0.31 % in 137 seconds + 0.33 % in 149 seconds + 0.36 % in 159 seconds + 0.41 % in 169 seconds + 0.43 % in 180 seconds + 0.45 % in 190 seconds + 0.48 % in 200 seconds + 0.52 % in 210 seconds + 0.56 % in 220 seconds + 0.60 % in 231 seconds + 0.63 % in 241 seconds + 0.67 % in 251 seconds + 0.70 % in 261 seconds + 0.75 % in 272 seconds + 0.78 % in 286 seconds + 0.80 % in 296 seconds + 0.84 % in 307 seconds + 0.88 % in 317 seconds + 0.92 % in 327 seconds + 0.95 % in 337 seconds + 0.99 % in 347 seconds + 1.02 % in 357 seconds + 1.05 % in 367 seconds + 1.09 % in 377 seconds + 1.12 % in 387 seconds + 1.15 % in 397 seconds + 1.18 % in 407 seconds + 1.20 % in 417 seconds + 1.24 % in 427 seconds + 1.28 % in 437 seconds + 1.31 % in 447 seconds + 1.33 % in 457 seconds + 1.37 % in 467 seconds + 1.41 % in 477 seconds + 1.44 % in 487 seconds + 1.47 % in 497 seconds + 1.51 % in 507 seconds + 1.55 % in 517 seconds + 1.57 % in 528 seconds + 1.62 % in 538 seconds + 1.65 % in 548 seconds + 1.68 % in 558 seconds + 1.70 % in 568 seconds + 1.73 % in 578 seconds + 1.77 % in 588 seconds + 1.80 % in 598 seconds + 1.84 % in 609 seconds + 1.86 % in 619 seconds + 1.89 % in 629 seconds + 1.90 % in 639 seconds + 1.93 % in 649 seconds + 1.99 % in 660 seconds + 2.02 % in 670 seconds + 2.05 % in 680 seconds + 2.07 % in 690 seconds + 2.11 % in 700 seconds + 2.15 % in 710 seconds + 2.19 % in 720 seconds + 2.21 % in 730 seconds + 2.23 % in 742 seconds + 2.29 % in 752 seconds + 2.33 % in 762 seconds + 2.36 % in 773 seconds + 2.38 % in 784 seconds + 2.42 % in 794 seconds + 2.44 % in 804 seconds + 2.48 % in 814 seconds + 2.51 % in 824 seconds + 2.54 % in 834 seconds + 2.58 % in 844 seconds + 2.61 % in 854 seconds + 2.62 % in 864 seconds + 2.65 % in 874 seconds + 2.67 % in 884 seconds + 2.70 % in 894 seconds + 2.76 % in 905 seconds + 2.79 % in 915 seconds + 2.81 % in 927 seconds + 2.85 % in 937 seconds + 2.89 % in 947 seconds + 2.91 % in 957 seconds + 2.95 % in 967 seconds + 2.98 % in 977 seconds + 3.02 % in 987 seconds + 3.05 % in 997 seconds + 3.10 % in 1007 seconds + 3.12 % in 1017 seconds + 3.14 % in 1027 seconds + 3.17 % in 1038 seconds + 3.18 % in 1049 seconds + 3.23 % in 1059 seconds + 3.27 % in 1069 seconds + 3.30 % in 1079 seconds + 3.33 % in 1089 seconds + 3.36 % in 1099 seconds + 3.40 % in 1109 seconds + 3.42 % in 1119 seconds + 3.45 % in 1129 seconds + 3.48 % in 1139 seconds + 3.52 % in 1149 seconds + 3.54 % in 1159 seconds + 3.58 % in 1169 seconds + 3.62 % in 1181 seconds + 3.65 % in 1191 seconds 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seconds + 4.51 % in 40 seconds + 5.26 % in 51 seconds + 6.02 % in 62 seconds + 7.52 % in 73 seconds + 9.77 % in 84 seconds +12.03 % in 95 seconds +15.04 % in 105 seconds +17.29 % in 115 seconds +19.55 % in 126 seconds +24.06 % in 138 seconds +28.57 % in 148 seconds +33.83 % in 159 seconds +39.10 % in 170 seconds +44.36 % in 180 seconds +50.38 % in 191 seconds +57.14 % in 201 seconds +62.41 % in 211 seconds +69.17 % in 222 seconds +75.19 % in 233 seconds +81.20 % in 244 seconds +87.22 % in 256 seconds +93.23 % in 267 seconds +97.74 % in 278 seconds + 0.75 % in 6 seconds + 2.26 % in 16 seconds + 3.76 % in 28 seconds + 4.51 % in 39 seconds + 5.26 % in 51 seconds + 6.02 % in 62 seconds + 7.52 % in 73 seconds + 9.77 % in 84 seconds +12.03 % in 95 seconds +15.04 % in 105 seconds +17.29 % in 115 seconds +19.55 % in 126 seconds +23.31 % in 136 seconds +27.82 % in 147 seconds +32.33 % in 157 seconds +37.59 % in 168 seconds +42.86 % in 179 seconds +48.87 % in 189 seconds +54.89 % in 201 seconds 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270 seconds + 0.75 % in 5 seconds + 2.26 % in 16 seconds + 3.76 % in 28 seconds + 4.51 % in 39 seconds + 5.26 % in 50 seconds + 6.02 % in 61 seconds + 7.52 % in 71 seconds + 9.77 % in 82 seconds +12.03 % in 93 seconds +15.04 % in 103 seconds +17.29 % in 113 seconds +19.55 % in 124 seconds +24.06 % in 136 seconds +28.57 % in 146 seconds +33.83 % in 157 seconds +39.10 % in 168 seconds +44.36 % in 178 seconds +49.62 % in 188 seconds +55.64 % in 198 seconds +62.41 % in 209 seconds +69.17 % in 221 seconds +75.19 % in 231 seconds +81.20 % in 242 seconds +86.47 % in 252 seconds +91.73 % in 262 seconds +96.24 % in 273 seconds + 0.75 % in 5 seconds + 2.26 % in 16 seconds + 3.76 % in 28 seconds + 4.51 % in 39 seconds + 5.26 % in 50 seconds + 6.02 % in 61 seconds + 7.52 % in 71 seconds + 9.77 % in 83 seconds +12.03 % in 94 seconds +15.04 % in 104 seconds +17.29 % in 115 seconds +19.55 % in 126 seconds +24.06 % in 138 seconds +28.57 % in 148 seconds +33.83 % in 160 seconds +39.10 % in 170 seconds 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in 72 seconds + 9.77 % in 84 seconds +12.03 % in 95 seconds +15.04 % in 105 seconds +17.29 % in 115 seconds +19.55 % in 126 seconds +24.06 % in 138 seconds +28.57 % in 148 seconds +33.83 % in 160 seconds +39.10 % in 170 seconds +43.61 % in 180 seconds +49.62 % in 190 seconds +54.89 % in 200 seconds +61.65 % in 210 seconds +66.92 % in 220 seconds +73.68 % in 232 seconds +79.70 % in 242 seconds +84.96 % in 252 seconds +90.23 % in 262 seconds +94.74 % in 272 seconds + 0.00 % in 23 seconds + 0.00 % in 33 seconds + 0.01 % in 46 seconds + 0.01 % in 56 seconds + 0.01 % in 66 seconds + 0.02 % in 76 seconds + 0.03 % in 86 seconds + 0.03 % in 97 seconds + 0.04 % in 107 seconds + 0.05 % in 118 seconds + 0.06 % in 128 seconds + 0.08 % in 138 seconds + 0.08 % in 148 seconds + 0.09 % in 158 seconds + 0.12 % in 168 seconds + 0.12 % in 179 seconds + 0.14 % in 189 seconds + 0.17 % in 199 seconds + 0.17 % in 209 seconds + 0.19 % in 219 seconds + 0.22 % in 229 seconds + 0.23 % in 239 seconds + 0.24 % in 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in 1094 seconds + 1.39 % in 1106 seconds + 1.39 % in 1116 seconds + 1.40 % in 1126 seconds + 1.41 % in 1136 seconds + 1.43 % in 1146 seconds + 1.44 % in 1156 seconds + 1.46 % in 1166 seconds + 1.47 % in 1176 seconds + 1.48 % in 1186 seconds + 1.49 % in 1196 seconds + 1.51 % in 1206 seconds + 1.53 % in 1216 seconds + 1.55 % in 1226 seconds + 1.56 % in 1236 seconds + 1.57 % in 1247 seconds + 1.58 % in 1257 seconds + 1.58 % in 1267 seconds + 1.60 % in 1277 seconds + 1.61 % in 1287 seconds + 1.62 % in 1297 seconds + 1.64 % in 1307 seconds + 1.66 % in 1317 seconds + 1.67 % in 1327 seconds + 1.69 % in 1337 seconds + 1.71 % in 1347 seconds + 1.73 % in 1357 seconds + 1.74 % in 1368 seconds + 1.75 % in 1378 seconds + 1.76 % in 1389 seconds + 1.77 % in 1399 seconds + 1.79 % in 1409 seconds + 1.81 % in 1421 seconds + 1.81 % in 1431 seconds + 1.83 % in 1442 seconds + 1.84 % in 1452 seconds + 1.85 % in 1462 seconds + 1.86 % in 1473 seconds + 1.88 % in 1483 seconds + 1.89 % in 1493 seconds + 1.91 % in 1503 seconds + 1.93 % in 1513 seconds + 1.93 % in 1523 seconds + 1.94 % in 1533 seconds + 1.96 % in 1543 seconds + 1.96 % in 1553 seconds + 1.98 % in 1563 seconds + 1.98 % in 1573 seconds + 2.00 % in 1583 seconds + 2.01 % in 1593 seconds + 2.03 % in 1603 seconds + 2.04 % in 1613 seconds + 2.05 % in 1623 seconds + 2.07 % in 1633 seconds + 2.09 % in 1643 seconds + 2.10 % in 1654 seconds + 2.11 % in 1664 seconds + 2.12 % in 1674 seconds + 2.14 % in 1684 seconds + 2.15 % in 1695 seconds + 2.16 % in 1705 seconds + 2.17 % in 1715 seconds + 2.19 % in 1725 seconds + 2.21 % in 1735 seconds + 2.21 % in 1745 seconds + 2.23 % in 1755 seconds + 2.24 % in 1765 seconds + 2.26 % in 1776 seconds + 2.27 % in 1786 seconds + 2.28 % in 1796 seconds + 2.29 % in 1807 seconds + 2.30 % in 1817 seconds + 2.32 % in 1827 seconds + 2.33 % in 1837 seconds + 2.35 % in 1847 seconds + 2.37 % in 1857 seconds + 2.38 % in 1867 seconds + 2.40 % in 1878 seconds + 2.41 % in 1889 seconds + 2.42 % in 1899 seconds + 2.43 % in 1910 seconds + 2.45 % in 1920 seconds + 2.46 % in 1931 seconds + 2.47 % in 1941 seconds + 2.49 % in 1951 seconds + 2.51 % in 1962 seconds + 2.52 % in 1972 seconds + 2.53 % in 1982 seconds + 2.56 % in 1993 seconds + 2.57 % in 2003 seconds + 2.59 % in 2013 seconds + 2.60 % in 2024 seconds + 2.60 % in 2034 seconds + 2.62 % in 2045 seconds + 2.63 % in 2055 seconds + 2.64 % in 2065 seconds + 2.66 % in 2075 seconds + 2.67 % in 2085 seconds + 2.68 % in 2095 seconds + 2.69 % in 2105 seconds + 2.71 % in 2115 seconds + 2.72 % in 2125 seconds + 2.73 % in 2135 seconds + 2.74 % in 2145 seconds + 2.76 % in 2155 seconds + 2.77 % in 2165 seconds + 2.79 % in 2175 seconds + 2.81 % in 2185 seconds + 2.82 % in 2195 seconds + 2.84 % in 2205 seconds + 2.85 % in 2215 seconds + 2.86 % in 2225 seconds + 2.87 % in 2235 seconds + 2.89 % in 2245 seconds + 2.90 % in 2256 seconds + 2.91 % in 2266 seconds + 2.92 % in 2276 seconds + 2.94 % in 2286 seconds + 2.95 % in 2296 seconds + 2.97 % in 2307 seconds + 2.99 % in 2317 seconds + 3.00 % in 2327 seconds + 3.01 % in 2337 seconds + 3.02 % in 2347 seconds + 3.04 % in 2357 seconds + 3.04 % in 2367 seconds + 3.05 % in 2377 seconds + 3.06 % in 2387 seconds + 3.08 % in 2397 seconds + 3.09 % in 2408 seconds + 3.11 % in 2418 seconds + 3.13 % in 2428 seconds + 3.14 % in 2438 seconds + 3.16 % in 2448 seconds + 3.18 % in 2458 seconds + 3.19 % in 2469 seconds + 3.20 % in 2479 seconds + 3.21 % in 2490 seconds + 3.23 % in 2500 seconds + 3.24 % in 2511 seconds + 3.24 % in 2525 seconds + 3.25 % in 2535 seconds + 3.27 % in 2545 seconds + 3.28 % in 2555 seconds + 3.29 % in 2565 seconds + 3.30 % in 2575 seconds + 3.32 % in 2585 seconds + 3.33 % in 2595 seconds + 3.35 % in 2605 seconds + 3.37 % in 2615 seconds + 3.39 % in 2625 seconds + 3.39 % in 2635 seconds + 3.41 % in 2645 seconds + 3.42 % in 2655 seconds + 3.44 % in 2665 seconds + 3.45 % in 2676 seconds + 3.46 % in 2686 seconds + 3.47 % in 2697 seconds + 3.49 % in 2708 seconds + 3.50 % in 2718 seconds + 3.51 % 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9.10 % in 20856 seconds + 9.10 % in 20868 seconds + 9.11 % in 20878 seconds + 9.11 % in 20888 seconds + 9.11 % in 20898 seconds + 9.12 % in 20909 seconds + 9.12 % in 20919 seconds + 9.12 % in 20929 seconds + 9.13 % in 20939 seconds + 9.13 % in 20949 seconds + 9.14 % in 20959 seconds + 9.15 % in 20969 seconds + 9.15 % in 20979 seconds + 9.15 % in 20989 seconds + 9.16 % in 20999 seconds + 9.16 % in 21010 seconds + 9.17 % in 21021 seconds + 9.17 % in 21032 seconds + 9.17 % in 21042 seconds + 9.18 % in 21052 seconds + 9.18 % in 21062 seconds + 9.18 % in 21072 seconds + 9.19 % in 21082 seconds + 9.19 % in 21093 seconds + 9.20 % in 21104 seconds + 9.20 % in 21114 seconds + 9.20 % in 21125 seconds + 9.21 % in 21137 seconds + 9.21 % in 21147 seconds + 9.21 % in 21157 seconds + 9.22 % in 21167 seconds + 9.22 % in 21178 seconds + 9.23 % in 21188 seconds + 9.23 % in 21198 seconds + 9.24 % in 21208 seconds + 9.24 % in 21219 seconds + 9.25 % in 21229 seconds + 9.26 % in 21239 seconds + 9.26 % in 21253 seconds + 9.26 % in 21263 seconds + 9.26 % in 21273 seconds + 9.27 % in 21283 seconds + 9.27 % in 21293 seconds + 9.27 % in 21303 seconds + 9.27 % in 21313 seconds + 9.28 % in 21323 seconds + 9.28 % in 21333 seconds + 9.29 % in 21343 seconds + 9.29 % in 21353 seconds + 9.30 % in 21363 seconds + 9.30 % in 21373 seconds + 9.31 % in 21384 seconds + 9.31 % in 21395 seconds + 9.31 % in 21405 seconds + 9.32 % in 21415 seconds + 9.32 % in 21458 seconds + 9.33 % in 21468 seconds + 9.34 % in 21479 seconds + 9.34 % in 21491 seconds + 9.34 % in 21508 seconds + + unset COMMAND ++ qp run save_natorb ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' imidazole +++ qp_run save_natorb imidazole ++ 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 imidazole ]] ++ [[ ! -d imidazole ]] ++ _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 ]] ++ echo 1e8 ++ _ezfio_py set determinants n_det_max ++ 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_$@' imidazole +++ qp_run fci imidazole + 0.02 % in 1 seconds + 50.00 % in 1 seconds + 16.67 % in 0 seconds + 9.09 % in 1 seconds + 4.76 % in 0 seconds + 2.44 % in 1 seconds + 1.23 % in 0 seconds + 0.62 % in 0 seconds + 0.31 % in 0 seconds + 0.16 % in 0 seconds + 0.08 % in 0 seconds + 0.04 % in 1 seconds + 0.02 % in 1 seconds + 0.01 % in 0 seconds + 0.00 % in 1 seconds + 7.33 % in 11 seconds + 0.00 % in 1 seconds + 3.25 % in 11 seconds + 7.06 % in 21 seconds +10.98 % in 31 seconds + 0.00 % in 1 seconds + 1.40 % in 11 seconds + 3.12 % in 21 seconds + 4.94 % in 31 seconds + 6.61 % in 41 seconds + 8.38 % in 51 seconds +10.13 % in 61 seconds +11.82 % in 71 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 0.00 % in 1 seconds + 0.48 % in 11 seconds + 1.26 % in 21 seconds + 2.06 % in 31 seconds + 2.85 % in 41 seconds + 3.58 % in 51 seconds + 4.38 % in 61 seconds + 5.11 % in 71 seconds + 5.86 % in 81 seconds + 6.63 % in 91 seconds + 7.40 % in 101 seconds + 8.11 % in 111 seconds + 8.83 % in 121 seconds + 9.58 % in 131 seconds +10.21 % in 141 seconds +10.96 % in 151 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 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 1 seconds + 0.00 % in 2 seconds + 0.16 % in 12 seconds + 0.46 % in 22 seconds + 0.81 % in 32 seconds + 1.19 % in 42 seconds + 1.63 % in 52 seconds + 2.05 % in 62 seconds + 2.37 % in 72 seconds + 2.75 % in 82 seconds + 3.06 % in 92 seconds + 3.47 % in 102 seconds + 3.84 % in 112 seconds + 4.06 % in 122 seconds + 4.44 % in 132 seconds + 4.84 % in 142 seconds + 5.16 % in 152 seconds + 5.50 % in 162 seconds + 5.78 % in 172 seconds + 6.13 % in 182 seconds + 6.52 % in 192 seconds + 6.81 % in 202 seconds + 7.12 % in 212 seconds + 7.34 % in 222 seconds + 7.63 % in 232 seconds + 7.90 % in 242 seconds + 8.21 % in 252 seconds + 8.53 % in 262 seconds + 8.81 % in 272 seconds + 9.11 % in 282 seconds + 9.38 % in 292 seconds + 9.64 % in 302 seconds + 9.92 % in 312 seconds +10.17 % in 322 seconds +10.51 % in 332 seconds +10.73 % in 342 seconds +11.00 % in 352 seconds +11.29 % in 362 seconds +11.59 % in 372 seconds +11.82 % in 382 seconds +12.09 % in 392 seconds +12.25 % in 404 seconds + 5.56 % in 2 seconds +50.00 % in 12 seconds + 5.56 % in 2 seconds +44.44 % in 12 seconds + 5.56 % in 2 seconds +44.44 % in 12 seconds + 5.56 % in 2 seconds +44.44 % in 12 seconds + 5.56 % in 2 seconds +44.44 % in 12 seconds + 5.56 % in 1 seconds +44.44 % in 11 seconds + 5.56 % in 2 seconds +44.44 % in 12 seconds + 5.56 % in 1 seconds +38.89 % in 11 seconds + 5.56 % in 2 seconds +44.44 % in 12 seconds + 5.56 % in 1 seconds +44.44 % in 11 seconds + 5.56 % in 2 seconds +44.44 % in 12 seconds + 0.00 % in 4 seconds + 0.05 % in 14 seconds + 0.24 % in 24 seconds + 0.40 % in 34 seconds + 0.47 % in 44 seconds + 0.69 % in 54 seconds + 0.88 % in 66 seconds + 1.08 % in 76 seconds + 1.25 % in 86 seconds + 1.44 % in 96 seconds + 1.61 % in 107 seconds + 1.79 % in 117 seconds + 2.02 % in 127 seconds + 2.10 % in 137 seconds + 2.30 % in 147 seconds + 2.45 % in 157 seconds + 2.64 % in 167 seconds + 2.82 % in 177 seconds + 2.96 % in 187 seconds + 3.10 % in 197 seconds + 3.30 % in 207 seconds + 3.44 % in 217 seconds + 3.59 % in 227 seconds + 3.75 % in 238 seconds + 3.87 % in 248 seconds + 4.06 % in 259 seconds + 4.27 % in 269 seconds + 4.47 % in 279 seconds + 4.62 % in 289 seconds + 4.79 % in 299 seconds + 4.92 % in 309 seconds + 5.07 % in 319 seconds + 5.22 % in 329 seconds + 5.33 % in 339 seconds + 5.47 % in 349 seconds + 5.64 % in 359 seconds + 5.79 % in 369 seconds + 6.01 % in 379 seconds + 6.13 % in 389 seconds + 6.26 % in 399 seconds + 6.37 % in 409 seconds + 6.56 % in 419 seconds + 6.70 % in 429 seconds + 6.81 % in 439 seconds + 6.94 % in 449 seconds + 7.10 % in 460 seconds + 7.23 % in 470 seconds + 7.39 % in 480 seconds + 7.47 % in 491 seconds + 7.61 % in 501 seconds + 7.74 % in 511 seconds + 7.89 % in 521 seconds + 8.02 % in 531 seconds + 8.15 % in 541 seconds + 8.29 % in 551 seconds + 8.40 % in 561 seconds + 8.52 % in 571 seconds + 8.62 % in 581 seconds + 8.73 % in 591 seconds + 8.86 % in 601 seconds + 9.00 % in 611 seconds + 9.11 % in 621 seconds + 9.24 % in 631 seconds + 9.35 % in 641 seconds + 9.48 % in 651 seconds + 9.63 % in 661 seconds + 9.72 % in 671 seconds + 9.81 % in 681 seconds + 9.93 % in 691 seconds +10.02 % in 701 seconds +10.19 % in 711 seconds +10.33 % in 721 seconds +10.47 % in 731 seconds +10.58 % in 741 seconds +10.67 % in 753 seconds +10.83 % in 763 seconds +10.89 % in 774 seconds +11.04 % in 786 seconds +11.07 % in 796 seconds +11.09 % in 809 seconds + 2.94 % in 3 seconds +11.76 % in 15 seconds +35.29 % in 25 seconds +64.71 % in 35 seconds +91.18 % in 45 seconds + 2.94 % in 2 seconds +11.76 % in 15 seconds +35.29 % in 25 seconds +64.71 % in 35 seconds +91.18 % in 45 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +32.35 % in 24 seconds +64.71 % in 34 seconds +91.18 % in 44 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +32.35 % in 24 seconds +64.71 % in 34 seconds +88.24 % in 44 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +32.35 % in 24 seconds +64.71 % in 34 seconds +91.18 % in 44 seconds + 2.94 % in 3 seconds +11.76 % in 15 seconds +35.29 % in 25 seconds +64.71 % in 35 seconds +91.18 % in 45 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +32.35 % in 24 seconds +64.71 % in 34 seconds +91.18 % in 44 seconds + 2.94 % in 2 seconds +11.76 % in 15 seconds +35.29 % in 25 seconds +64.71 % in 35 seconds +91.18 % in 45 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +35.29 % in 24 seconds +64.71 % in 34 seconds +91.18 % in 44 seconds + 2.94 % in 3 seconds +11.76 % in 15 seconds +35.29 % in 25 seconds +64.71 % in 35 seconds +91.18 % in 45 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +32.35 % in 24 seconds +64.71 % in 34 seconds +91.18 % in 44 seconds + 0.00 % in 8 seconds + 0.01 % in 18 seconds + 0.06 % in 28 seconds + 0.13 % in 38 seconds + 0.22 % in 48 seconds + 0.27 % in 61 seconds + 0.40 % in 71 seconds + 0.50 % in 81 seconds + 0.51 % in 92 seconds + 0.55 % in 102 seconds + 0.73 % in 112 seconds + 0.81 % in 122 seconds + 0.86 % in 132 seconds + 0.99 % in 142 seconds + 1.12 % in 152 seconds + 1.12 % in 163 seconds + 1.21 % in 173 seconds + 1.34 % in 183 seconds + 1.40 % in 193 seconds + 1.45 % in 203 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14269 seconds + 6.28 % in 14280 seconds + 6.28 % in 14296 seconds + 6.28 % in 14315 seconds + 6.28 % in 14351 seconds + 0.19 % in 18 seconds + 0.38 % in 36 seconds + 0.76 % in 54 seconds + 1.14 % in 71 seconds + 1.33 % in 81 seconds + 1.71 % in 105 seconds + 1.90 % in 150 seconds + 2.09 % in 197 seconds + 2.28 % in 243 seconds + 2.47 % in 290 seconds + 2.66 % in 336 seconds + 2.85 % in 383 seconds + 3.04 % in 429 seconds + 3.23 % in 477 seconds + 3.42 % in 522 seconds + 3.99 % in 535 seconds + 4.18 % in 552 seconds + 4.37 % in 570 seconds + 4.56 % in 582 seconds + 4.94 % in 598 seconds + 5.13 % in 610 seconds + 5.51 % in 628 seconds + 5.70 % in 640 seconds + 5.89 % in 652 seconds + 6.08 % in 665 seconds + 6.65 % in 687 seconds + 6.84 % in 703 seconds + 7.03 % in 713 seconds + 7.41 % in 729 seconds + 7.60 % in 742 seconds + 7.98 % in 761 seconds + 8.17 % in 772 seconds + 8.37 % in 784 seconds + 8.94 % in 797 seconds + 9.32 % in 811 seconds + 9.51 % in 821 seconds + 9.89 % in 840 seconds +10.08 % in 851 seconds +10.27 % in 861 seconds +11.22 % in 875 seconds +11.60 % in 891 seconds +11.98 % in 907 seconds +12.36 % in 925 seconds +12.55 % in 935 seconds +13.69 % in 946 seconds +14.07 % in 960 seconds +14.26 % in 970 seconds +14.64 % in 986 seconds +15.02 % in 996 seconds diff --git a/imidazole/cc-pvtz/imidazole.fci.out b/imidazole/cc-pvtz/imidazole.fci.out index a51611a..6975964 100644 --- a/imidazole/cc-pvtz/imidazole.fci.out +++ b/imidazole/cc-pvtz/imidazole.fci.out @@ -2720,3 +2720,961 @@ Iter Energy S^2 Residual ========== ================= =========== =============== =============== ================= 3 -225.7698072642 0.463E-02 2.2692942004 0.0676093161 248.6867 4 -225.7705759593 0.316E-02 2.2764679717 0.0677312316 257.0994 + 5 -225.7711096858 0.246E-02 2.2821355686 0.0677381506 386.5492 + 8 -225.7716098431 0.164E-02 2.2861294260 0.0677733745 556.6329 + 13 -225.7727731874 0.134E-02 2.2953606226 0.0678914453 567.0761 + 15 -225.7725537545 0.117E-02 2.2934917245 0.0678538078 597.5774 + 16 -225.7728501574 0.114E-02 2.2955545977 0.0679026168 805.9962 + 20 -225.7728163179 0.102E-02 2.2928651044 0.0679811289 854.7832 + 27 -225.7729490708 0.915E-03 2.2915994801 0.0680853940 869.2483 + 28 -225.7728633005 0.877E-03 2.2904690243 0.0680882591 913.9284 + 29 -225.7730265765 0.862E-03 2.2915683182 0.0681089220 966.7392 + 31 -225.7731961110 0.814E-03 2.2928883365 0.0681350452 1004.9768 + 33 -225.7732499200 0.765E-03 2.2933470825 0.0681394543 1037.9842 + 34 -225.7733390473 0.747E-03 2.2940055735 0.0681561892 1090.7333 + 37 -225.7733882055 0.705E-03 2.2939593653 0.0681642010 1153.8082 + 38 -225.7734062160 0.577E-03 2.2936036315 0.0681959866 1155.0032 + 41 -225.7733775625 0.545E-03 2.2936588688 0.0681827949 1179.2993 + 43 -225.7733773677 0.523E-03 2.2939683657 0.0681751962 1198.6455 + 44 -225.7734969574 0.525E-03 2.2947895944 0.0681918732 1213.8493 + 45 -225.7735417286 0.515E-03 2.2949714405 0.0682022531 1248.3343 + 46 -225.7736217514 0.510E-03 2.2958537454 0.0682090079 1273.4378 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.331177 GB ] [ VIRT MEM : 16.125233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3158.067088 s ] [ CPU TIME: 222330.629195 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 11.331177 GB ] [ VIRT MEM : 16.125233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3158.067875 s ] [ CPU TIME: 222330.685200 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 0.6046636515271959 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.41223035 +# PT2 -0.36139140 0.00051011 +# rPT2 -0.33831525 0.00047754 +# +# E+PT2 -225.77362175 0.00051011 +# E+rPT2 -225.75054560 0.00047754 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 2.976017069224303E-002 + E = -225.412230350077 + Variance = 2.29585374544096 + PT norm = 0.261168543044641 + PT2 = -0.361391401356343 + rPT2 = -0.338315253561571 + E+PT2 = -225.773621751433 +/- 5.101112796042552E-004 + E+rPT2 = -225.750545603638 +/- 4.775388298012192E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.632416101203 + Vee = 238.793228480403 + Vecp = 0.000000000000000E+000 + T = 224.922607549659 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3991 -225.84043054 + -0.4594 -225.83239287 + -0.5123 -225.83280055 + -0.5583 -225.83312657 + -0.5969 -225.83427172 + -0.6281 -225.83618876 + -0.6528 -225.83860631 + =========== =================== + +* Number of unique beta determinants 37433 +* Number of unique alpha determinants 37435 + +.. >>>>> [ RES MEM : 11.153477 GB ] [ VIRT MEM : 15.947475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3172.513190 s ] [ CPU TIME: 223366.760477 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) 0.5854481607675552 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4122309359 0.029760 0.174E-01 + 2 -225.4870942026 0.021687 0.906E-03 + 3 -225.4877319565 0.020952 0.351E-04 + 4 -225.4877965304 0.020936 0.769E-06 + 5 -225.4877982145 0.020917 0.316E-07 + 6 -225.4877982785 0.020911 0.120E-08 + 7 -225.4877982810 0.020910 0.452E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.337646 GB ] [ VIRT MEM : 16.264851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3270.234801 s ] [ CPU TIME: 230356.021890 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 11.073990 GB ] [ VIRT MEM : 15.897163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3270.299552 s ] [ CPU TIME: 230360.660258 s ] <<<<< .. + +* Energy of state 1 -225.4877982810461 +* S^2 of state 1 0.2090978507355641E-01 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.037048 GB ] [ VIRT MEM : 15.856133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3276.517186 s ] [ CPU TIME: 230485.327249 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 11.037048 GB ] [ VIRT MEM : 15.856133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3276.518350 s ] [ CPU TIME: 230485.408882 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -225.4877982810461 + +.. >>>>> [ RES MEM : 11.102798 GB ] [ VIRT MEM : 15.924492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3276.689418 s ] [ CPU TIME: 230497.468375 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 11.102798 GB ] [ VIRT MEM : 15.924492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3276.690582 s ] [ CPU TIME: 230497.551474 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 690868 +* Number of fragmented tasks 70623 +* Number of threads for PT2 72 +* Memory (Gb) 6.404925888776779 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.7802571361 0.167E-02 1.9941428359 0.0506057999 462.1071 + 4 -225.7788550561 0.190E-02 1.9889022059 0.0502393777 493.7961 + 5 -225.7804287119 0.221E-02 2.0004715309 0.0504824542 561.5331 + 6 -225.7794952474 0.211E-02 1.9906789045 0.0504093112 755.2221 + 9 -225.7773875700 0.183E-02 1.9734682972 0.0501053374 813.9280 + 12 -225.7781388660 0.156E-02 1.9802506477 0.0502233608 847.5641 + 13 -225.7779823475 0.146E-02 1.9794173286 0.0501879602 863.2302 + 14 -225.7774675011 0.145E-02 1.9771963282 0.0500667720 866.0903 + 15 -225.7773529306 0.135E-02 1.9764870657 0.0500637554 1039.0421 + 19 -225.7771974536 0.106E-02 1.9755953746 0.0500323036 1347.9262 + 26 -225.7773767085 0.843E-03 1.9777462888 0.0500524470 1438.3511 + 28 -225.7776924881 0.827E-03 1.9787485810 0.0501301138 1446.4871 + 29 -225.7775242483 0.815E-03 1.9775635297 0.0500979570 1489.8251 + 31 -225.7775872516 0.763E-03 1.9782689974 0.0501042672 1701.4738 + 34 -225.7777218983 0.704E-03 1.9785598138 0.0501391297 1727.5382 + 36 -225.7774742487 0.677E-03 1.9774585161 0.0500704712 1773.9845 + 37 -225.7774613519 0.658E-03 1.9771531912 0.0500719645 1850.3691 + 38 -225.7773162752 0.657E-03 1.9761982853 0.0500435520 1920.6021 + 42 -225.7770723306 0.614E-03 1.9753663114 0.0499769821 2066.4982 + 47 -225.7767773946 0.605E-03 1.9732538282 0.0499346397 2068.9051 + 48 -225.7769448237 0.609E-03 1.9743986173 0.0499624936 2132.9063 + 49 -225.7770706711 0.610E-03 1.9751649368 0.0499849590 2176.0429 + 50 -225.7770480774 0.598E-03 1.9749922786 0.0499794939 2187.4592 + 51 -225.7770522310 0.586E-03 1.9747346348 0.0499861030 2219.1631 + 52 -225.7769142944 0.591E-03 1.9736512841 0.0499646551 2264.9332 + 53 -225.7769431370 0.580E-03 1.9736754125 0.0499762140 2324.0572 + 55 -225.7770036984 0.562E-03 1.9735548599 0.0499967787 2376.3972 + 56 -225.7770076096 0.552E-03 1.9732617557 0.0500054449 2379.1381 + 58 -225.7769800716 0.545E-03 1.9726395320 0.0500099065 2503.2340 + 61 -225.7771733344 0.573E-03 1.9737994524 0.0500493359 2690.4454 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.919842 GB ] [ VIRT MEM : 19.016827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5969.135160 s ] [ CPU TIME: 423628.782137 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 14.919842 GB ] [ VIRT MEM : 19.016827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5969.136339 s ] [ CPU TIME: 423628.867229 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 0.6827280370345166 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.48779828 +# PT2 -0.28937478 0.00054605 +# rPT2 -0.27558276 0.00052002 +# +# E+PT2 -225.77717306 0.00054605 +# E+rPT2 -225.76338104 0.00052002 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.090978507355641E-002 + E = -225.487798281046 + Variance = 1.97394125114434 + PT norm = 0.223711307768696 + PT2 = -0.289374782933127 + rPT2 = -0.275582761574277 + E+PT2 = -225.777173063979 +/- 5.460453827672376E-004 + E+rPT2 = -225.763381042620 +/- 5.200200687931195E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.832987262715 + Vee = 238.784093008721 + Vecp = 0.000000000000000E+000 + T = 225.056746251884 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3383 -225.81976691 + -0.3991 -225.82862934 + -0.4594 -225.82831758 + -0.5123 -225.82954954 + -0.5583 -225.83036272 + -0.5969 -225.83150835 + -0.6281 -225.83310538 + =========== =================== + +* Number of unique beta determinants 74122 +* Number of unique alpha determinants 74124 + +.. >>>>> [ RES MEM : 15.006084 GB ] [ VIRT MEM : 19.081776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6037.678210 s ] [ CPU TIME: 428305.203707 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) 1.167766500264406 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4877996187 0.020910 0.131E-01 + 2 -225.5550565739 0.012998 0.635E-03 + 3 -225.5555602481 0.012633 0.286E-04 + 4 -225.5556165831 0.012622 0.644E-06 + 5 -225.5556181032 0.012612 0.259E-07 + 6 -225.5556181613 0.012608 0.102E-08 + 7 -225.5556181637 0.012608 0.399E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.500477 GB ] [ VIRT MEM : 19.824455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6473.973206 s ] [ CPU TIME: 459044.177685 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.973137 GB ] [ VIRT MEM : 19.090557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6474.039682 s ] [ CPU TIME: 459048.952670 s ] <<<<< .. + +* Energy of state 1 -225.5556181637091 +* S^2 of state 1 0.1260768926699831E-01 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.857491 GB ] [ VIRT MEM : 18.970417 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6486.298835 s ] [ CPU TIME: 459263.888233 s ] <<<<< .. + +* Number of generators 655358 + +.. >>>>> [ RES MEM : 14.857491 GB ] [ VIRT MEM : 18.970417 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6486.300765 s ] [ CPU TIME: 459264.023197 s ] <<<<< .. + +* Number of selectors 655358 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -225.5556181637091 + +.. >>>>> [ RES MEM : 15.013271 GB ] [ VIRT MEM : 19.127655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6486.657181 s ] [ CPU TIME: 459288.910154 s ] <<<<< .. + +* Number of generators 655358 + +.. >>>>> [ RES MEM : 15.013271 GB ] [ VIRT MEM : 19.127655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6486.659065 s ] [ CPU TIME: 459289.042080 s ] <<<<< .. + +* Number of selectors 655358 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 1593791 +* Number of fragmented tasks 103819 +* Number of threads for PT2 72 +* Memory (Gb) 12.78708426900208 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.7778042774 0.418E-02 1.5980678636 0.0359037999 931.8616 + 5 -225.7807044829 0.287E-02 1.6195614709 0.0364014383 1051.6714 + 8 -225.7812825200 0.194E-02 1.6325360655 0.0364106956 1697.7625 + 17 -225.7797602510 0.124E-02 1.6229554877 0.0361579523 1806.2976 + 19 -225.7800203337 0.117E-02 1.6244675971 0.0362143901 1867.1857 + 20 -225.7799286776 0.112E-02 1.6237091638 0.0361981698 1879.7146 + 21 -225.7802730585 0.112E-02 1.6267187878 0.0362447232 2254.4546 + 24 -225.7798408509 0.108E-02 1.6246278066 0.0361737361 2395.7266 + 28 -225.7805539497 0.950E-03 1.6296819640 0.0362950071 2504.7597 + 29 -225.7805261564 0.917E-03 1.6289420835 0.0362953227 2512.6557 + 30 -225.7807582602 0.916E-03 1.6299820949 0.0363484435 2620.0850 + 32 -225.7807468253 0.870E-03 1.6298352221 0.0363397187 2645.2957 + 33 -225.7806838912 0.846E-03 1.6290261655 0.0363348365 2752.6126 + 35 -225.7806633001 0.812E-03 1.6286523468 0.0363300122 2880.8456 + 36 -225.7805899666 0.792E-03 1.6285493015 0.0363096493 3013.5094 + 38 -225.7804466570 0.758E-03 1.6272697796 0.0362911824 3114.5099 + 40 -225.7804618270 0.732E-03 1.6282610588 0.0362826462 3216.3007 + 41 -225.7805567596 0.720E-03 1.6290936006 0.0362995291 3282.7632 + 42 -225.7805193813 0.704E-03 1.6287024832 0.0362946001 3600.6314 + 43 -225.7804383229 0.692E-03 1.6280727328 0.0362794301 3706.2508 + 48 -225.7805689670 0.637E-03 1.6291239054 0.0363125340 4199.9676 + 58 -225.7806879539 0.579E-03 1.6301067396 0.0363236982 4202.0826 + 59 -225.7807197243 0.570E-03 1.6302803717 0.0363300619 4226.8476 + 60 -225.7806376123 0.566E-03 1.6293365655 0.0363253613 4266.5016 + 62 -225.7805569726 0.553E-03 1.6287141248 0.0363136081 4319.6086 + 63 -225.7805839209 0.519E-03 1.6287914668 0.0363155000 4359.9488 + 65 -225.7804444898 0.513E-03 1.6277456513 0.0362962387 4363.2997 + 67 -225.7805512421 0.504E-03 1.6283577843 0.0363164065 4556.6186 + 68 -225.7806198154 0.501E-03 1.6285888495 0.0363330325 4570.5719 + 69 -225.7806372182 0.494E-03 1.6289629197 0.0363324704 4655.4766 + 71 -225.7806598902 0.481E-03 1.6288819040 0.0363416188 4766.9587 + 73 -225.7805260968 0.480E-03 1.6281983958 0.0363152991 4951.3847 + 76 -225.7803847258 0.471E-03 1.6266727769 0.0363041203 4964.6056 + 77 -225.7802839419 0.475E-03 1.6260102861 0.0362858064 5028.2118 + 78 -225.7803524990 0.474E-03 1.6264604571 0.0362974407 5038.2248 + 79 -225.7802184581 0.487E-03 1.6251505909 0.0362839525 5083.4356 + 80 -225.7802030281 0.481E-03 1.6253169334 0.0362747694 5179.1366 + 81 -225.7801934550 0.475E-03 1.6254494728 0.0362687824 5267.8313 + 82 -225.7801945567 0.469E-03 1.6256840181 0.0362666432 5424.1806 + 84 -225.7802049164 0.470E-03 1.6254519962 0.0362762746 5452.5508 + 85 -225.7802954690 0.473E-03 1.6262666102 0.0362856329 5548.7766 + 86 -225.7803203325 0.468E-03 1.6264949088 0.0362877489 5847.0894 + 93 -225.7803439669 0.418E-03 1.6264098173 0.0362946071 5950.1167 + 94 -225.7804113014 0.419E-03 1.6267791207 0.0363086163 5956.4491 + 96 -225.7804124394 0.414E-03 1.6266340450 0.0363107377 6040.8046 + 97 -225.7804300986 0.411E-03 1.6267674266 0.0363133403 6163.0176 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.560425 GB ] [ VIRT MEM : 15.922138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12788.877915 s ] [ CPU TIME: 911336.673492 s ] <<<<< .. + +* Number of generators 655358 + +.. >>>>> [ RES MEM : 12.560425 GB ] [ VIRT MEM : 15.922138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12788.879805 s ] [ CPU TIME: 911336.809475 s ] <<<<< .. + +* Number of selectors 655358 +* 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 0.7528644752234588 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.55561816 +# PT2 -0.22480411 0.00039485 +# rPT2 -0.21692694 0.00038102 +# +# E+PT2 -225.78042227 0.00039485 +# E+rPT2 -225.77254511 0.00038102 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 1.260768926699831E-002 + E = -225.555618163709 + Variance = 1.62663383792052 + PT norm = 0.190558484981712 + PT2 = -0.224804110740941 + rPT2 = -0.216926943261328 + E+PT2 = -225.780422274450 +/- 3.948536473246849E-004 + E+rPT2 = -225.772545106970 +/- 3.810179203014517E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.029327678811 + Vee = 238.794544236560 + Vecp = 0.000000000000000E+000 + T = 225.174815557478 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2756 -225.80643659 + -0.3383 -225.81242294 + -0.3991 -225.81951256 + -0.4594 -225.82165402 + -0.5123 -225.82372976 + -0.5583 -225.82515444 + -0.5969 -225.82656325 + =========== =================== + +* Number of unique beta determinants 153699 +* Number of unique alpha determinants 153714 + +.. >>>>> [ RES MEM : 12.791058 GB ] [ VIRT MEM : 16.167362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13050.955931 s ] [ CPU TIME: 929451.204857 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) 2.357419144362211 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.5556182055 0.012608 0.852E-02 + 2 -225.6074502765 0.005791 0.357E-03 + 3 -225.6077759043 0.005660 0.219E-04 + 4 -225.6078180071 0.005652 0.523E-06 + 5 -225.6078192715 0.005649 0.209E-07 + 6 -225.6078193201 0.005648 0.883E-09 + 7 -225.6078193222 0.005648 0.351E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.996540 GB ] [ VIRT MEM : 17.782135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14844.474398 s ] [ CPU TIME: 1053168.795296 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.942028 GB ] [ VIRT MEM : 16.315815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14844.616134 s ] [ CPU TIME: 1053175.598934 s ] <<<<< .. + +* Energy of state 1 -225.6078193221949 +* S^2 of state 1 0.5647967247259337E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.712391 GB ] [ VIRT MEM : 16.083382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14869.164098 s ] [ CPU TIME: 1053564.909726 s ] <<<<< .. + +* Number of generators 1310720 + +.. >>>>> [ RES MEM : 12.712391 GB ] [ VIRT MEM : 16.083382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14869.167362 s ] [ CPU TIME: 1053565.144461 s ] <<<<< .. + +* Number of selectors 1310720 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -225.6078193221949 + +.. >>>>> [ RES MEM : 13.062927 GB ] [ VIRT MEM : 16.436909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14870.022340 s ] [ CPU TIME: 1053616.405918 s ] <<<<< .. + +* Number of generators 1310720 + +.. >>>>> [ RES MEM : 13.062927 GB ] [ VIRT MEM : 16.436909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14870.025564 s ] [ CPU TIME: 1053616.637821 s ] <<<<< .. + +* Number of selectors 1310720 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 3188239 +* Number of fragmented tasks 136339 +* Number of threads for PT2 72 +* Memory (Gb) 25.55140119194984 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.7888862952 0.392E-02 1.3717175722 0.0281189576 1492.8678 + 4 -225.7867793982 0.350E-02 1.3457798165 0.0279705144 1537.9419 + 5 -225.7847461048 0.344E-02 1.3316631777 0.0276479706 1723.6259 + 7 -225.7846868219 0.232E-02 1.3348025712 0.0275447889 1840.6469 + 8 -225.7840861055 0.209E-02 1.3264306956 0.0274990437 2171.0729 + 10 -225.7836049517 0.185E-02 1.3254012476 0.0273332500 2514.5730 + 12 -225.7837760053 0.152E-02 1.3278831416 0.0273272543 2667.4491 + 14 -225.7835987350 0.130E-02 1.3240444126 0.0273571543 3044.1534 + 15 -225.7831730443 0.129E-02 1.3218011398 0.0272610128 3101.3859 + 18 -225.7837195868 0.143E-02 1.3245850546 0.0273500700 3320.3900 + 19 -225.7834363103 0.139E-02 1.3213973124 0.0273257445 4679.5681 + 28 -225.7837862617 0.122E-02 1.3198223538 0.0274486797 5231.8689 + 29 -225.7838846406 0.118E-02 1.3211353789 0.0274534798 5828.0878 + 30 -225.7840068992 0.115E-02 1.3224043638 0.0274586934 6098.4530 + 39 -225.7841020925 0.978E-03 1.3201408321 0.0275379115 6396.0710 + 42 -225.7844383908 0.978E-03 1.3234795411 0.0275742372 7027.9541 + 48 -225.7840259622 0.885E-03 1.3207910393 0.0274861241 7364.6190 + 50 -225.7840254765 0.875E-03 1.3208727515 0.0274805557 8377.5580 + 58 -225.7844783124 0.804E-03 1.3251434555 0.0275374612 9454.1760 + 63 -225.7843924544 0.756E-03 1.3242787245 0.0275292922 9611.5850 + 68 -225.7842448798 0.713E-03 1.3236625982 0.0274966769 9713.4109 + 69 -225.7842626820 0.703E-03 1.3238669611 0.0274996822 10724.0329 + 78 -225.7847345357 0.607E-03 1.3269576169 0.0275790419 10976.2799 + 86 -225.7847823230 0.564E-03 1.3272321330 0.0275875733 10981.0971 + 87 -225.7847544826 0.558E-03 1.3269155152 0.0275858632 11080.2422 + 89 -225.7846329295 0.554E-03 1.3257383678 0.0275704682 11187.2620 + 91 -225.7845784862 0.548E-03 1.3249661245 0.0275689661 11380.0790 + 92 -225.7846626384 0.549E-03 1.3255284780 0.0275823528 11574.0450 + 93 -225.7847439922 0.549E-03 1.3258452039 0.0275984908 12290.9470 + 98 -225.7849075337 0.523E-03 1.3275142128 0.0276177549 12789.9348 + 110 -225.7851140768 0.482E-03 1.3285032680 0.0276597786 13228.9463 + 113 -225.7851262760 0.470E-03 1.3288793703 0.0276608643 13506.6164 + 115 -225.7851716954 0.464E-03 1.3288762194 0.0276724049 13549.6451 + 118 -225.7851524713 0.446E-03 1.3290229098 0.0276638497 13611.2662 + 120 -225.7851397625 0.439E-03 1.3289624334 0.0276628405 13803.0942 + 122 -225.7852013340 0.434E-03 1.3289037653 0.0276825579 13927.9440 + 123 -225.7851813256 0.431E-03 1.3288888754 0.0276770789 14092.5359 + 124 -225.7851600273 0.428E-03 1.3288119833 0.0276721677 14247.6550 + 125 -225.7852254231 0.430E-03 1.3295245455 0.0276775561 15009.4497 + 126 -225.7852076800 0.427E-03 1.3296566148 0.0276693670 15469.9372 + 137 -225.7853553640 0.415E-03 1.3306738353 0.0276936362 15649.4500 + 142 -225.7853341679 0.406E-03 1.3305515277 0.0276886399 15882.8289 + 143 -225.7853379262 0.398E-03 1.3304290454 0.0276921991 15972.3430 + 145 -225.7852864644 0.397E-03 1.3301727059 0.0276793762 15981.4342 + 146 -225.7852727074 0.395E-03 1.3300221007 0.0276781855 16090.7762 + 147 -225.7852877552 0.392E-03 1.3300028349 0.0276821441 16266.5430 + 148 -225.7853142484 0.390E-03 1.3301786051 0.0276868838 16544.8572 + 151 -225.7853421445 0.383E-03 1.3305847922 0.0276877992 17189.2801 + 157 -225.7852865963 0.373E-03 1.3300045341 0.0276799050 17196.4831 + 158 -225.7852802030 0.371E-03 1.3298928282 0.0276801755 17227.3510 + 159 -225.7852110541 0.375E-03 1.3294145365 0.0276691232 17462.1632 + 160 -225.7851890144 0.374E-03 1.3293113941 0.0276656845 17997.4690 + 165 -225.7850992905 0.369E-03 1.3285492727 0.0276547175 19096.1188 + 181 -225.7850412901 0.341E-03 1.3275270850 0.0276559137 19146.3202 + 182 -225.7850870240 0.342E-03 1.3280125528 0.0276602837 19485.5945 + 186 -225.7850963051 0.339E-03 1.3280788719 0.0276624979 19501.7263 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.488407 GB ] [ VIRT MEM : 16.695782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34381.040771 s ] [ CPU TIME: 2453421.365914 s ] <<<<< .. + +* Number of generators 1310720 + +.. >>>>> [ RES MEM : 13.488407 GB ] [ VIRT MEM : 16.695782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34381.060651 s ] [ CPU TIME: 2453422.777977 s ] <<<<< .. + +* Number of selectors 1310720 +* 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 0.8051988553701166 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.60781932 +# PT2 -0.17727698 0.00033867 +# rPT2 -0.17250506 0.00032955 +# +# E+PT2 -225.78509631 0.00033867 +# E+rPT2 -225.78032438 0.00032955 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 5.647967247259337E-003 + E = -225.607819322195 + Variance = 1.32807887186787 + PT norm = 0.166320467518718 + PT2 = -0.177276982870926 + rPT2 = -0.172505061954181 + E+PT2 = -225.785096305066 +/- 3.386663172012683E-004 + E+rPT2 = -225.780324384149 +/- 3.295501372173917E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.199326557628 + Vee = 238.813743326591 + Vecp = 0.000000000000000E+000 + T = 225.273414187778 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2169 -225.81053393 + -0.2756 -225.80842673 + -0.3383 -225.81122975 + -0.3991 -225.81604166 + -0.4594 -225.81819536 + -0.5123 -225.82019127 + -0.5583 -225.82165525 + =========== =================== + +* Number of unique beta determinants 347998 +* Number of unique alpha determinants 347990 + +.. >>>>> [ RES MEM : 14.147438 GB ] [ VIRT MEM : 17.475819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35541.501604 s ] [ CPU TIME: 2531512.619706 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) 4.878089603036642 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.6078193550 0.005648 0.411E-02 + 2 -225.6361354773 0.001383 0.102E-03 + 3 -225.6362665449 0.001352 0.130E-04 + 4 -225.6362843426 0.001352 0.465E-06 + 5 -225.6362853629 0.001358 0.240E-07 + 6 -225.6362854138 0.001358 0.916E-09 + 7 -225.6362854159 0.001358 0.378E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.934105 GB ] [ VIRT MEM : 21.079411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43693.004335 s ] [ CPU TIME: 3080700.505924 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.824913 GB ] [ VIRT MEM : 18.148247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43693.242677 s ] [ CPU TIME: 3080706.833869 s ] <<<<< .. + +* Energy of state 1 -225.6362854158591 +* S^2 of state 1 0.1358346564631423E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.605293 GB ] [ VIRT MEM : 16.913090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43742.412885 s ] [ CPU TIME: 3081435.056027 s ] <<<<< .. + +* Number of generators 2621435 + +.. >>>>> [ RES MEM : 13.605293 GB ] [ VIRT MEM : 16.913090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43742.418981 s ] [ CPU TIME: 3081435.494047 s ] <<<<< .. + +* Number of selectors 2621435 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -225.6362854158591 + +.. >>>>> [ RES MEM : 14.280048 GB ] [ VIRT MEM : 17.590164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43744.258376 s ] [ CPU TIME: 3081518.020206 s ] <<<<< .. + +* Number of generators 2621435 + +.. >>>>> [ RES MEM : 14.280048 GB ] [ VIRT MEM : 17.590164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43744.264124 s ] [ CPU TIME: 3081518.025882 s ] <<<<< .. + +* Number of selectors 2621435 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 6104059 +* Number of fragmented tasks 156807 +* Number of threads for PT2 72 +* Memory (Gb) 51.07999801803381 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.7829025257 0.310E-02 1.1109880510 0.0227078615 3954.4781 + 5 -225.7864335349 0.280E-02 1.1413404546 0.0231855840 4927.7458 + 8 -225.7891904844 0.250E-02 1.1588886710 0.0236600659 5127.5670 + 10 -225.7883274834 0.201E-02 1.1487479191 0.0235654428 5339.5749 + 11 -225.7876982637 0.192E-02 1.1411051575 0.0235098510 5456.8767 + 12 -225.7880580128 0.179E-02 1.1473706443 0.0234954353 6925.5029 + 16 -225.7879844760 0.152E-02 1.1463417638 0.0234875458 7470.6946 + 18 -225.7878476651 0.137E-02 1.1457657243 0.0234800793 7492.5269 + 19 -225.7872598678 0.142E-02 1.1415092786 0.0234008941 7987.8191 + 20 -225.7872113075 0.135E-02 1.1428731157 0.0233624121 8180.4513 + 22 -225.7872145856 0.123E-02 1.1423918165 0.0233727863 9453.5469 + 25 -225.7867889819 0.115E-02 1.1377340271 0.0233343066 9469.8107 + 26 -225.7867173364 0.110E-02 1.1373309565 0.0233221982 9866.0430 + 27 -225.7864238276 0.110E-02 1.1343676256 0.0232892528 9883.7019 + 28 -225.7865624613 0.107E-02 1.1361428188 0.0232992959 10479.1459 + 29 -225.7863361483 0.106E-02 1.1342995223 0.0232688620 10729.3200 + 30 -225.7863584420 0.102E-02 1.1344012106 0.0232770026 10869.4380 + 31 -225.7861047901 0.102E-02 1.1322619657 0.0232437116 11336.9989 + 32 -225.7861270669 0.989E-03 1.1319696096 0.0232523184 11575.6769 + 33 -225.7860622808 0.100E-02 1.1306553570 0.0232628782 12535.8286 + 37 -225.7862331742 0.923E-03 1.1336832096 0.0232607034 12740.5129 + 38 -225.7862415680 0.898E-03 1.1337996786 0.0232570348 13193.4959 + 40 -225.7864773026 0.868E-03 1.1356911494 0.0232912170 14067.7918 + 42 -225.7863952798 0.828E-03 1.1349216385 0.0232794192 14075.8301 + 43 -225.7864662621 0.812E-03 1.1360233134 0.0232804197 16026.5349 + 48 -225.7866654564 0.769E-03 1.1367215169 0.0233157852 16068.6998 + 50 -225.7866939824 0.780E-03 1.1364122922 0.0233373630 16407.9079 + 51 -225.7867559811 0.767E-03 1.1368055117 0.0233466083 16646.5228 + 52 -225.7865376592 0.783E-03 1.1347070928 0.0233225450 16756.0919 + 53 -225.7866331095 0.774E-03 1.1353124561 0.0233404092 17050.0910 + 54 -225.7865246903 0.768E-03 1.1345266975 0.0233237780 17205.2899 + 55 -225.7865302651 0.753E-03 1.1348028427 0.0233172362 17575.7530 + 56 -225.7866626966 0.752E-03 1.1359497434 0.0233362413 17814.1936 + 58 -225.7866472453 0.742E-03 1.1352614825 0.0233396215 18409.4081 + 61 -225.7867185640 0.707E-03 1.1356390409 0.0233538457 18685.1036 + 62 -225.7866639056 0.698E-03 1.1353585143 0.0233445570 19007.8879 + 63 -225.7866977526 0.688E-03 1.1356171518 0.0233495237 19496.4279 + 65 -225.7867356972 0.667E-03 1.1361718908 0.0233516432 19996.9595 + 67 -225.7868809735 0.655E-03 1.1370498990 0.0233787751 21232.9687 + 73 -225.7870449182 0.621E-03 1.1393708560 0.0233860513 21742.2229 + 76 -225.7871471066 0.599E-03 1.1401277028 0.0233989150 21744.4801 + 77 -225.7871666824 0.592E-03 1.1402983135 0.0234009816 22257.0799 + 78 -225.7871736619 0.584E-03 1.1401466047 0.0234055812 22606.8129 + 80 -225.7870749946 0.554E-03 1.1396418618 0.0233883906 23000.8541 + 81 -225.7869861448 0.555E-03 1.1390937973 0.0233703754 24296.7179 + 85 -225.7870158921 0.530E-03 1.1389201965 0.0233814611 25264.0155 + 89 -225.7870222627 0.522E-03 1.1389590645 0.0233814684 25546.4579 + 92 -225.7868899793 0.511E-03 1.1382941696 0.0233554879 25650.6999 + 95 -225.7869407809 0.498E-03 1.1390590144 0.0233611305 25834.3909 + 96 -225.7868737950 0.498E-03 1.1382181268 0.0233569287 26514.5679 + 97 -225.7868497211 0.493E-03 1.1376432444 0.0233582825 26618.7929 + 98 -225.7868086006 0.490E-03 1.1370785638 0.0233548063 27004.0771 + 100 -225.7868587154 0.457E-03 1.1380763142 0.0233485969 27162.2029 + 101 -225.7868817686 0.453E-03 1.1384133915 0.0233498210 29343.5567 + 109 -225.7869200301 0.425E-03 1.1378530084 0.0233696206 30386.8520 + 117 -225.7869290930 0.402E-03 1.1379547576 0.0233664435 32481.6058 + 119 -225.7869468247 0.399E-03 1.1381167859 0.0233675613 32698.9643 + 125 -225.7870587499 0.388E-03 1.1396975427 0.0233735880 33388.5348 + 133 -225.7872000037 0.372E-03 1.1402478376 0.0234012120 33742.2099 + 135 -225.7871868794 0.367E-03 1.1402032705 0.0233979442 33978.5807 + 136 -225.7872166098 0.365E-03 1.1402574471 0.0234053886 34313.7860 + 137 -225.7872203138 0.362E-03 1.1404618479 0.0234037598 37317.8140 + 145 -225.7872419385 0.356E-03 1.1408053823 0.0234036180 37697.2140 + 149 -225.7872424451 0.348E-03 1.1405545163 0.0234064017 37823.2878 + 152 -225.7873610196 0.344E-03 1.1412812618 0.0234261734 39401.9352 + 157 -225.7872860488 0.344E-03 1.1406937717 0.0234138576 40286.5099 + 159 -225.7871908366 0.346E-03 1.1396084862 0.0234051933 41297.5522 + 170 -225.7871780927 0.345E-03 1.1395416853 0.0234036883 41587.6510 + 171 -225.7871680609 0.343E-03 1.1394583802 0.0234027374 42571.7759 + 174 -225.7871136121 0.338E-03 1.1390114299 0.0233946733 42917.2559 + 179 -225.7870390874 0.323E-03 1.1385301358 0.0233799763 44658.7266 + 189 -225.7870775437 0.311E-03 1.1383290075 0.0233917800 44939.3221 + 190 -225.7870318428 0.312E-03 1.1379375611 0.0233862809 45065.3770 + 192 -225.7870052695 0.310E-03 1.1377513085 0.0233814225 45076.6759 + 193 -225.7870302102 0.309E-03 1.1378173116 0.0233869065 45672.3606 + 194 -225.7869957362 0.310E-03 1.1375816737 0.0233807222 45856.5651 + 195 -225.7870082208 0.308E-03 1.1376920377 0.0233823707 45912.8489 + 197 -225.7870080059 0.305E-03 1.1375910559 0.0233840042 47532.8399 + 205 -225.7870795473 0.291E-03 1.1384112602 0.0233885641 48059.8558 + 206 -225.7870694549 0.290E-03 1.1383453570 0.0233867252 48080.6350 + 208 -225.7870531631 0.287E-03 1.1385118685 0.0233803188 48240.4549 + 213 -225.7870644746 0.281E-03 1.1383358779 0.0233864773 48653.8593 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.801929 GB ] [ VIRT MEM : 18.151520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92416.465204 s ] [ CPU TIME: 6565114.136250 s ] <<<<< .. + +* Number of generators 2621435 + +.. >>>>> [ RES MEM : 14.801929 GB ] [ VIRT MEM : 18.151520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92416.471397 s ] [ CPU TIME: 6565114.141974 s ] <<<<< .. + +* Number of selectors 2621435 +* 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 0.8342405441933214 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.63628542 +# PT2 -0.15077906 0.00028092 +# rPT2 -0.14733345 0.00027450 +# +# E+PT2 -225.78706447 0.00028092 +# E+rPT2 -225.78361886 0.00027450 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 1.358346564631423E-003 + E = -225.636285415859 + Variance = 1.13833587793073 + PT norm = 0.152926378694488 + PT2 = -0.150779058743803 + rPT2 = -0.147333448397240 + E+PT2 = -225.787064474603 +/- 2.809221382940737E-004 + E+rPT2 = -225.783618864256 +/- 2.745024919960472E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.297497898367 + Vee = 238.825608110899 + Vecp = 0.000000000000000E+000 + T = 225.331254650545 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1725 -225.80290198 + -0.2169 -225.80762823 + -0.2756 -225.80748525 + -0.3383 -225.80978977 + -0.3991 -225.81366312 + -0.4594 -225.81570691 + -0.5123 -225.81757574 + =========== =================== + +* Number of unique beta determinants 708882 +* Number of unique alpha determinants 695600 + +.. >>>>> [ RES MEM : 17.336609 GB ] [ VIRT MEM : 21.054424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96017.605899 s ] [ CPU TIME: 6800923.617658 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) 9.807945977896452 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.6362854183 0.001358 0.115E-02 diff --git a/imidazole/cc-pvtz/slurm-487477.out b/imidazole/cc-pvtz/slurm-487477.out index 0a5f5b0..72dcb5f 100644 --- a/imidazole/cc-pvtz/slurm-487477.out +++ b/imidazole/cc-pvtz/slurm-487477.out @@ -487,3 +487,8368 @@ 1.15 % in 238 seconds 1.20 % in 249 seconds 1.26 % in 259 seconds + 1.34 % in 269 seconds + 1.40 % in 279 seconds + 1.46 % in 289 seconds + 1.51 % in 301 seconds + 1.56 % in 311 seconds + 1.61 % in 321 seconds + 1.70 % in 331 seconds + 1.72 % in 342 seconds + 1.79 % in 352 seconds + 1.89 % in 364 seconds + 1.95 % in 374 seconds + 2.01 % in 384 seconds + 2.09 % in 394 seconds + 2.15 % in 404 seconds + 2.21 % in 414 seconds + 2.26 % in 424 seconds + 2.34 % in 434 seconds + 2.40 % in 444 seconds + 2.47 % in 454 seconds + 2.53 % in 464 seconds + 2.62 % in 474 seconds + 2.66 % in 484 seconds + 2.74 % in 494 seconds + 2.78 % in 504 seconds + 2.83 % in 514 seconds + 2.90 % in 524 seconds + 2.95 % in 534 seconds + 3.02 % in 544 seconds + 3.08 % in 554 seconds + 3.16 % in 564 seconds + 3.23 % in 574 seconds + 3.29 % in 586 seconds + 3.36 % in 596 seconds + 3.42 % in 606 seconds + 3.49 % in 616 seconds + 3.55 % in 626 seconds + 3.62 % in 636 seconds + 3.68 % in 646 seconds + 3.74 % in 656 seconds + 3.78 % in 666 seconds + 3.83 % in 676 seconds + 3.90 % in 686 seconds + 3.98 % in 696 seconds + 4.04 % in 706 seconds + 4.10 % in 716 seconds + 4.17 % in 726 seconds + 4.27 % in 736 seconds + 4.31 % in 746 seconds + 4.36 % in 756 seconds + 4.45 % in 766 seconds + 4.51 % in 776 seconds + 4.58 % in 786 seconds + 4.62 % in 796 seconds + 4.69 % in 807 seconds + 4.76 % in 817 seconds + 4.84 % in 828 seconds + 4.90 % in 838 seconds + 4.97 % in 848 seconds + 5.03 % in 858 seconds + 5.08 % in 868 seconds + 5.15 % in 879 seconds + 5.21 % in 890 seconds + 5.30 % in 900 seconds + 5.36 % in 911 seconds + 5.46 % in 921 seconds + 5.53 % in 932 seconds + 5.58 % in 942 seconds + 5.66 % in 952 seconds + 5.69 % in 962 seconds + 5.76 % in 972 seconds + 5.81 % in 983 seconds + 5.87 % in 993 seconds + 5.93 % in 1003 seconds + 5.98 % in 1013 seconds + 6.05 % in 1023 seconds + 6.11 % in 1033 seconds + 6.16 % in 1043 seconds + 6.22 % in 1053 seconds + 6.29 % in 1063 seconds + 6.34 % in 1073 seconds + 6.44 % in 1083 seconds + 6.53 % in 1093 seconds + 6.59 % in 1103 seconds + 6.65 % in 1114 seconds + 6.72 % in 1124 seconds + 6.77 % in 1135 seconds + 6.81 % in 1146 seconds + 6.90 % in 1156 seconds + 6.95 % in 1166 seconds + 7.02 % in 1176 seconds + 7.08 % in 1186 seconds + 7.10 % in 1199 seconds + 7.12 % in 1210 seconds + 7.15 % in 1223 seconds + 7.15 % 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