Update out
This commit is contained in:
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365324766f
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f06a8b89b2
@ -4275,3 +4275,270 @@ Iter Energy S^2 Residual
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5 -193.4249097242 0.010599 0.431E-07
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5 -193.4249097242 0.010599 0.431E-07
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6 -193.4249098274 0.010568 0.124E-07
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6 -193.4249098274 0.010568 0.124E-07
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7 -193.4249098653 0.010547 0.418E-08
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7 -193.4249098653 0.010547 0.418E-08
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8 -193.4249098738 0.010543 0.771E-09
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9 -193.4249098758 0.010542 0.131E-09
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10 -193.4249098761 0.010543 0.204E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 35.164505 GB ] [ VIRT MEM : 45.918667 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53916.706238 s ] [ CPU TIME: 3754692.817958 s ] <<<<< ..
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.. >>>>> [ RES MEM : 14.695953 GB ] [ VIRT MEM : 21.697456 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53918.692584 s ] [ CPU TIME: 3754700.226620 s ] <<<<< ..
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* Energy of state 1 -193.4249098761376
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* S^2 of state 1 0.1054280912104339E-01
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* Saved determinants 20971520
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--------------------------------------------------------------------------------
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ RES MEM : 14.245102 GB ] [ VIRT MEM : 18.348869 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 54192.178790 s ] [ CPU TIME: 3758320.068512 s ] <<<<< ..
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* Number of generators 20959243
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.. >>>>> [ RES MEM : 14.245102 GB ] [ VIRT MEM : 18.348869 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 54192.224567 s ] [ CPU TIME: 3758323.356021 s ] <<<<< ..
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* Number of selectors 20959243
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* Number of comb teeth 100
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* pt2_n_tasks_max 638
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* PT2 Energy denominator -193.4249098761376
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.. >>>>> [ RES MEM : 17.841476 GB ] [ VIRT MEM : 21.946369 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 54211.222256 s ] [ CPU TIME: 3759227.884072 s ] <<<<< ..
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* Number of generators 20959243
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.. >>>>> [ RES MEM : 17.841476 GB ] [ VIRT MEM : 21.946369 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 54211.265972 s ] [ CPU TIME: 3759227.927623 s ] <<<<< ..
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* Number of selectors 20959243
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* Number of comb teeth 100
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* pt2_n_tasks_max 638
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* Number of tasks 21890985
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* Number of fragmented tasks 19462
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* Number of threads for PT2 72
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* Memory (Gb) 25.53255155909806
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========== ================= =========== =============== =============== =================
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Samples Energy Stat. Err Variance Norm Seconds
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========== ================= =========== =============== =============== =================
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3 -193.5259521300 0.120E-02 0.5486887532 0.0194862139 1768.5257
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4 -193.5265716713 0.105E-02 0.5504312321 0.0196487490 2197.0455
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5 -193.5264692784 0.898E-03 0.5499591319 0.0196232885 2647.9418
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6 -193.5255930966 0.117E-02 0.5447823877 0.0194703588 3044.6357
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7 -193.5260410895 0.109E-02 0.5461086655 0.0195974541 3268.3312
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8 -193.5259036185 0.908E-03 0.5460925332 0.0195411251 3699.5499
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9 -193.5265475930 0.103E-02 0.5500917494 0.0196524975 4133.8196
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10 -193.5266568846 0.921E-03 0.5507960579 0.0196739809 4253.0202
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11 -193.5268156415 0.846E-03 0.5512804541 0.0197137635 4473.5189
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12 -193.5268924634 0.775E-03 0.5522985682 0.0197018421 4609.7929
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13 -193.5264046366 0.804E-03 0.5499054905 0.0196047423 4979.1014
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14 -193.5260101114 0.845E-03 0.5475556963 0.0195368134 5157.9959
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15 -193.5262352800 0.818E-03 0.5489623707 0.0195786058 5499.5540
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16 -193.5265867145 0.844E-03 0.5508644558 0.0196473665 5533.3653
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17 -193.5264387420 0.798E-03 0.5499430720 0.0196255241 5589.3617
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18 -193.5261558712 0.804E-03 0.5482270163 0.0195831337 5922.2457
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19 -193.5260341872 0.775E-03 0.5476437869 0.0195552741 6250.0683
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20 -193.5263911710 0.819E-03 0.5497143078 0.0196210258 6522.6117
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21 -193.5261131659 0.828E-03 0.5479227450 0.0195787278 6567.4330
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22 -193.5259337876 0.768E-03 0.5470001323 0.0195438211 7057.3318
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23 -193.5257348437 0.760E-03 0.5457530170 0.0195115883 7076.4111
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24 -193.5255797099 0.744E-03 0.5445190509 0.0194942320 7240.5869
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25 -193.5256803530 0.721E-03 0.5451610198 0.0195139183 7390.0703
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27 -193.5258903367 0.651E-03 0.5462745250 0.0195548534 7709.1098
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28 -193.5258168701 0.631E-03 0.5458395278 0.0195406230 7974.6781
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29 -193.5258816952 0.612E-03 0.5460942673 0.0195554727 8230.0530
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30 -193.5258808769 0.591E-03 0.5463278817 0.0195464926 8597.8839
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32 -193.5259337341 0.556E-03 0.5467786553 0.0195537020 8996.0959
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33 -193.5259826205 0.539E-03 0.5470611839 0.0195610912 9087.2664
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34 -193.5258468743 0.541E-03 0.5462712414 0.0195383821 9360.4734
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35 -193.5258865051 0.526E-03 0.5465122059 0.0195441580 9551.4079
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37 -193.5258836881 0.494E-03 0.5467541826 0.0195343147 9661.8428
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38 -193.5259010938 0.481E-03 0.5467993240 0.0195381980 9769.9589
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39 -193.5258638493 0.470E-03 0.5465996898 0.0195315354 9957.7617
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40 -193.5259043686 0.460E-03 0.5469778558 0.0195340655 10145.9879
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41 -193.5257495405 0.463E-03 0.5461112488 0.0195051313 10315.9007
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42 -193.5258082877 0.455E-03 0.5464850913 0.0195150504 10502.2745
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43 -193.5258805705 0.450E-03 0.5468777266 0.0195270746 10837.4252
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45 -193.5258650547 0.437E-03 0.5469557154 0.0195206228 11096.8710
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47 -193.5256833584 0.442E-03 0.5461090878 0.0194836193 11272.0578
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48 -193.5257693923 0.441E-03 0.5467687434 0.0194937375 11403.3332
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49 -193.5257725116 0.432E-03 0.5467626439 0.0194940883 11500.8721
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50 -193.5258345462 0.428E-03 0.5471305576 0.0195036078 11669.3088
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51 -193.5258830296 0.422E-03 0.5474144233 0.0195120705 11824.4876
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53 -193.5260337047 0.423E-03 0.5482404700 0.0195410308 12054.5301
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54 -193.5260820438 0.418E-03 0.5485940784 0.0195477877 12100.6908
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55 -193.5260531215 0.411E-03 0.5483666523 0.0195451062 12122.4698
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56 -193.5260731825 0.404E-03 0.5484787335 0.0195486078 12231.6939
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58 -193.5259005838 0.395E-03 0.5473723419 0.0195222096 12395.6359
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59 -193.5258337733 0.394E-03 0.5468943195 0.0195130968 12449.1880
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61 -193.5259026993 0.389E-03 0.5473577229 0.0195232102 12608.2329
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63 -193.5259603527 0.384E-03 0.5477926037 0.0195311075 12769.2169
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64 -193.5259733560 0.378E-03 0.5478226861 0.0195337828 12771.1489
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65 -193.5259379170 0.364E-03 0.5476961125 0.0195246901 12942.6859
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67 -193.5259457905 0.354E-03 0.5478251818 0.0195230750 12951.1539
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68 -193.5259055454 0.351E-03 0.5476364444 0.0195147818 13012.4958
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69 -193.5259150895 0.346E-03 0.5477403496 0.0195145044 13107.4431
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70 -193.5259652336 0.344E-03 0.5480037605 0.0195242175 13315.6904
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71 -193.5258886741 0.345E-03 0.5475138792 0.0195124444 13352.0229
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72 -193.5258686868 0.341E-03 0.5473539185 0.0195107362 13380.6639
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74 -193.5258134356 0.334E-03 0.5469160130 0.0195042896 13710.7939
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76 -193.5257865497 0.326E-03 0.5467388002 0.0194994695 13800.7928
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77 -193.5257364565 0.322E-03 0.5465134438 0.0194880240 13920.8727
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79 -193.5257675386 0.315E-03 0.5467187579 0.0194925085 14018.0599
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80 -193.5257800977 0.311E-03 0.5467802895 0.0194944750 14184.5737
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81 -193.5258031883 0.308E-03 0.5469343740 0.0194980214 14293.5880
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82 -193.5258101973 0.305E-03 0.5469959669 0.0194982408 14373.0104
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85 -193.5256961462 0.295E-03 0.5463859286 0.0194758811 14409.0218
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86 -193.5256855245 0.292E-03 0.5462966447 0.0194745715 14641.3369
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88 -193.5256765765 0.285E-03 0.5463068143 0.0194713392 14775.0518
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89 -193.5256755121 0.282E-03 0.5463246200 0.0194711563 14908.1648
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91 -193.5256339579 0.278E-03 0.5460854467 0.0194639802 14978.8759
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92 -193.5256371567 0.275E-03 0.5462026423 0.0194618235 14980.1742
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93 -193.5256268906 0.274E-03 0.5461190197 0.0194606850 15049.4079
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94 -193.5256020901 0.272E-03 0.5459591487 0.0194568439 15205.7749
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95 -193.5256101784 0.269E-03 0.5459788556 0.0194590166 15218.5398
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97 -193.5256558659 0.266E-03 0.5461877741 0.0194692738 15545.2998
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100 -193.5256675444 0.262E-03 0.5462798387 0.0194699994 15642.8768
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103 -193.5255986856 0.260E-03 0.5459754931 0.0194552125 15743.9333
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104 -193.5255914792 0.258E-03 0.5459204549 0.0194543801 15749.4419
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105 -193.5255712971 0.256E-03 0.5458100138 0.0194505325 15865.5720
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106 -193.5255814086 0.254E-03 0.5458634385 0.0194522676 15972.8553
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107 -193.5255553380 0.253E-03 0.5457121532 0.0194479645 16028.3658
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109 -193.5255311222 0.246E-03 0.5454599335 0.0194472664 16121.3579
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112 -193.5255172206 0.240E-03 0.5454210911 0.0194434069 16236.6268
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113 -193.5255243931 0.238E-03 0.5454913429 0.0194438836 16256.7358
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114 -193.5255055925 0.236E-03 0.5453401486 0.0194415924 16450.7989
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116 -193.5254756017 0.234E-03 0.5451719675 0.0194361642 16486.5348
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117 -193.5254932879 0.232E-03 0.5452789318 0.0194390937 16530.3148
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118 -193.5254859497 0.230E-03 0.5452979623 0.0194361028 16626.3419
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120 -193.5254907120 0.230E-03 0.5452453476 0.0194390023 16834.1819
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123 -193.5255248121 0.226E-03 0.5454909466 0.0194439119 16887.8968
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124 -193.5255391312 0.225E-03 0.5456423981 0.0194448688 17011.0720
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125 -193.5255262848 0.223E-03 0.5455776886 0.0194423306 17132.3568
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126 -193.5255292125 0.221E-03 0.5456258758 0.0194421039 17373.3449
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129 -193.5254893197 0.219E-03 0.5454323399 0.0194338969 17558.1501
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132 -193.5255572841 0.213E-03 0.5459037631 0.0194421163 17633.1290
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133 -193.5255334845 0.213E-03 0.5457668469 0.0194380269 17638.5786
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134 -193.5255288852 0.212E-03 0.5458176716 0.0194351376 17646.1058
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135 -193.5255177098 0.210E-03 0.5457779831 0.0194325808 17710.7220
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137 -193.5254834876 0.209E-03 0.5455473440 0.0194272213 17792.4734
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138 -193.5254854443 0.207E-03 0.5455365490 0.0194281825 17855.4867
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139 -193.5255094246 0.207E-03 0.5457077054 0.0194314993 18127.5379
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143 -193.5254352854 0.202E-03 0.5452519563 0.0194180252 18151.6758
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144 -193.5254199032 0.201E-03 0.5451728048 0.0194148232 18164.7258
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145 -193.5254264780 0.200E-03 0.5452190223 0.0194156067 18204.7900
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146 -193.5254477799 0.200E-03 0.5453318680 0.0194199317 18262.0032
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========== ================= =========== =============== =============== =================
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ RES MEM : 19.365097 GB ] [ VIRT MEM : 23.681385 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 72554.776610 s ] [ CPU TIME: 5065840.208218 s ] <<<<< ..
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* Number of generators 20959243
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.. >>>>> [ RES MEM : 19.365097 GB ] [ VIRT MEM : 23.681385 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 72554.820419 s ] [ CPU TIME: 5065840.251864 s ] <<<<< ..
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* Number of selectors 20959243
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* Number of comb teeth 100
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* pt2_n_tasks_max 638
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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* Correlation ratio 0.8621072422320069
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Summary at N_det = 20971520
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-----------------------------------
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# ============ =============================
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State 1
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# ============ =============================
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# E -193.42490988
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# PT2 -0.10053790 0.00019976
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# rPT2 -0.09862266 0.00019596
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#
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# E+PT2 -193.52544778 0.00019976
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# E+rPT2 -193.52353253 0.00019596
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# ============ =============================
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N_det = 20971520
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N_states = 1
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* State 1
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< S^2 > = 1.054280912104339E-002
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E = -193.424909876138
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Variance = 0.545331868013677
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PT norm = 0.139355415194792
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PT2 = -0.100537903743664
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rPT2 = -9.862265844817736E-002
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E+PT2 = -193.525447779881 +/- 1.997633514156506E-004
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E+rPT2 = -193.523532534586 +/- 1.959578630897259E-004
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-----
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Energy components
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=================
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State 1
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---------
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Vnn = 156.890015876165
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Ven = -762.980911250773
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Vee = 219.429272882040
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Vecp = 0.000000000000000E+000
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T = 193.236712616431
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Extrapolated energies
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------------------------
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State 1
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=========== ===================
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minimum PT2 Extrapolated energy
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=========== ===================
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-0.1005 -193.53867476
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-0.1020 -193.53170513
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-0.1030 -193.53636138
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-0.1043 -193.53397583
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-0.1064 -193.54013119
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-0.1115 -193.54372081
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-0.1224 -193.54610901
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=========== ===================
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* Number of unique beta determinants 2655307
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* Number of unique alpha determinants 2697422
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.. >>>>> [ RES MEM : 25.141449 GB ] [ VIRT MEM : 34.040554 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 80888.694701 s ] [ CPU TIME: 5634909.849516 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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||||||
|
* 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
|
||||||
|
|||||||
File diff suppressed because it is too large
Load Diff
@ -3478,3 +3478,237 @@ Iter Energy S^2 Residual
|
|||||||
86 -193.6912274660 0.375E-03 0.9401376139 0.0228460320 34393.8162
|
86 -193.6912274660 0.375E-03 0.9401376139 0.0228460320 34393.8162
|
||||||
91 -193.6913526123 0.362E-03 0.9410168804 0.0228634379 35906.0120
|
91 -193.6913526123 0.362E-03 0.9410168804 0.0228634379 35906.0120
|
||||||
96 -193.6913239526 0.358E-03 0.9409313858 0.0228470834 36737.6863
|
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
|
||||||
|
|||||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
214
imidazole/cc-pvdz/imidazole.natorb.out
Normal file
214
imidazole/cc-pvdz/imidazole.natorb.out
Normal file
@ -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
|
||||||
|
|
||||||
4338
imidazole/cc-pvdz/imidazole.nofci.out
Normal file
4338
imidazole/cc-pvdz/imidazole.nofci.out
Normal file
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -2720,3 +2720,961 @@ Iter Energy S^2 Residual
|
|||||||
========== ================= =========== =============== =============== =================
|
========== ================= =========== =============== =============== =================
|
||||||
3 -225.7698072642 0.463E-02 2.2692942004 0.0676093161 248.6867
|
3 -225.7698072642 0.463E-02 2.2692942004 0.0676093161 248.6867
|
||||||
4 -225.7705759593 0.316E-02 2.2764679717 0.0677312316 257.0994
|
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
|
||||||
|
|||||||
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user