out update
This commit is contained in:
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186ff52171
@ -4542,3 +4542,321 @@ Iter Energy S^2 Residual
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6 -193.4285506921 0.011842 0.300E-07
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6 -193.4285506921 0.011842 0.300E-07
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7 -193.4285507941 0.011814 0.108E-07
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7 -193.4285507941 0.011814 0.108E-07
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8 -193.4285508186 0.011808 0.162E-08
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8 -193.4285508186 0.011808 0.162E-08
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9 -193.4285508228 0.011808 0.252E-09
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10 -193.4285508235 0.011809 0.357E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 65.744747 GB ] [ VIRT MEM : 82.128513 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 163463.977510 s ] [ CPU TIME: ************** s ] <<<<< ..
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.. >>>>> [ RES MEM : 24.807507 GB ] [ VIRT MEM : 33.690018 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 163467.994533 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Energy of state 1 -193.4285508234690
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* S^2 of state 1 0.1180893728642071E-01
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* Saved determinants 41943037
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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 : 23.730713 GB ] [ VIRT MEM : 28.006802 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 164019.242355 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Number of generators 41911940
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.. >>>>> [ RES MEM : 23.730713 GB ] [ VIRT MEM : 28.006802 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 164019.333281 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Number of selectors 41911940
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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 -193.4285508234690
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.. >>>>> [ RES MEM : 31.075512 GB ] [ VIRT MEM : 35.354301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 164055.766213 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Number of generators 41911940
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.. >>>>> [ RES MEM : 31.075512 GB ] [ VIRT MEM : 35.354301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 164055.852816 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Number of selectors 41911940
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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 42844420
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* Number of fragmented tasks 19646
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* Number of threads for PT2 72
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* Memory (Gb) 27.66251030489802
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========== ================= =========== =============== =============== =================
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Samples Energy Stat. Err Variance Norm Seconds
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========== ================= =========== =============== =============== =================
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3 -193.5263054825 0.211E-02 0.5327689001 0.0188100639 2959.0890
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4 -193.5272579796 0.176E-02 0.5379697488 0.0189903218 3712.0472
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5 -193.5261232951 0.193E-02 0.5320124141 0.0187647220 4369.0377
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6 -193.5270043448 0.181E-02 0.5369607737 0.0189288500 5125.1894
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7 -193.5277461510 0.170E-02 0.5404349080 0.0190804282 5711.2374
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8 -193.5276938830 0.148E-02 0.5407667206 0.0190619319 6385.8404
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9 -193.5279987489 0.134E-02 0.5423135004 0.0191217737 7103.7925
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10 -193.5278697258 0.120E-02 0.5407985912 0.0191205481 7512.4751
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11 -193.5275272024 0.114E-02 0.5389457187 0.0190591879 7616.1468
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12 -193.5268985128 0.122E-02 0.5356551319 0.0189397293 8209.8592
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13 -193.5267065732 0.109E-02 0.5353179168 0.0188767211 8495.6454
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14 -193.5269139203 0.103E-02 0.5358677129 0.0189291074 9063.5617
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15 -193.5269067945 0.960E-03 0.5356663935 0.0189312850 9570.5571
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16 -193.5266337014 0.939E-03 0.5339928094 0.0188869540 9657.7824
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17 -193.5267197334 0.876E-03 0.5344452753 0.0189037538 9808.8821
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18 -193.5270491877 0.890E-03 0.5369244480 0.0189494440 10220.4867
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19 -193.5270119010 0.842E-03 0.5365101672 0.0189483929 10866.7380
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20 -193.5270028972 0.801E-03 0.5366224691 0.0189423788 11467.9423
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21 -193.5271658219 0.779E-03 0.5380799611 0.0189604179 11690.1962
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22 -193.5271488354 0.742E-03 0.5376785891 0.0189669890 11890.0204
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23 -193.5274487374 0.798E-03 0.5392105871 0.0190259561 12180.5583
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24 -193.5272044925 0.802E-03 0.5379556679 0.0189757811 12531.7502
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25 -193.5272086682 0.769E-03 0.5379624203 0.0189782533 12683.1709
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26 -193.5272732024 0.741E-03 0.5381383024 0.0189955879 12808.9241
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27 -193.5272779825 0.713E-03 0.5381906766 0.0189947442 13373.3197
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28 -193.5274333409 0.705E-03 0.5389063558 0.0190275674 13978.0943
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29 -193.5272350685 0.662E-03 0.5381919943 0.0189744460 14529.8577
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30 -193.5271747703 0.642E-03 0.5378921804 0.0189624095 14997.4293
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31 -193.5271149813 0.624E-03 0.5374585643 0.0189537816 15197.6205
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32 -193.5270288347 0.610E-03 0.5369319344 0.0189382955 15670.6880
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33 -193.5270197299 0.591E-03 0.5367931862 0.0189378801 16097.1503
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34 -193.5269362196 0.564E-03 0.5362102239 0.0189291173 16521.9109
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35 -193.5271350849 0.583E-03 0.5372383487 0.0189663522 16907.5044
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36 -193.5270280220 0.577E-03 0.5367843246 0.0189423930 16981.8399
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37 -193.5270721021 0.556E-03 0.5370665391 0.0189490354 17365.4485
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39 -193.5272478785 0.545E-03 0.5381953296 0.0189750269 17531.8413
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40 -193.5271471035 0.540E-03 0.5373914099 0.0189630644 17762.7503
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41 -193.5271217505 0.527E-03 0.5372940896 0.0189568420 18200.7120
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42 -193.5270357542 0.516E-03 0.5371229067 0.0189287357 18596.5445
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43 -193.5269402476 0.513E-03 0.5364941173 0.0189141629 19084.0799
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44 -193.5268537822 0.509E-03 0.5358953763 0.0189015446 19329.4485
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45 -193.5268550040 0.497E-03 0.5358537296 0.0189034386 19367.8053
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46 -193.5267472588 0.477E-03 0.5353141333 0.0188811813 19668.5885
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47 -193.5266750097 0.472E-03 0.5348645263 0.0188706816 19944.0073
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48 -193.5266326323 0.464E-03 0.5345568736 0.0188644058 20216.9448
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49 -193.5265333687 0.454E-03 0.5341630799 0.0188412941 20271.6243
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50 -193.5265246829 0.445E-03 0.5342432510 0.0188371145 20583.5322
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51 -193.5265041523 0.437E-03 0.5340196880 0.0188361404 20794.5583
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52 -193.5265418402 0.430E-03 0.5342333122 0.0188430135 21151.7404
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54 -193.5264374398 0.421E-03 0.5336287670 0.0188250526 21355.4004
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55 -193.5264216333 0.413E-03 0.5336185126 0.0188199150 21557.2094
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56 -193.5263447243 0.413E-03 0.5332236844 0.0188054866 21734.9344
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58 -193.5262852650 0.409E-03 0.5328407606 0.0187954639 21904.2684
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59 -193.5263097623 0.408E-03 0.5329412752 0.0188002091 22060.0282
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61 -193.5263915438 0.402E-03 0.5335173342 0.0188115692 22180.4819
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62 -193.5264186962 0.397E-03 0.5335813756 0.0188189483 22423.1085
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63 -193.5264693888 0.394E-03 0.5337614500 0.0188313555 22818.3233
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64 -193.5264857967 0.388E-03 0.5337716673 0.0188361764 22831.0066
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65 -193.5264467294 0.384E-03 0.5334771030 0.0188320901 22887.2814
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67 -193.5263911359 0.376E-03 0.5331072671 0.0188244121 23139.7953
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68 -193.5263649637 0.371E-03 0.5330947428 0.0188151988 23250.2201
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69 -193.5263374884 0.367E-03 0.5329133707 0.0188109775 23289.3643
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70 -193.5263629199 0.362E-03 0.5331101318 0.0188147456 23488.8385
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71 -193.5263368334 0.366E-03 0.5329715183 0.0188106280 23653.7873
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72 -193.5263402073 0.360E-03 0.5328735057 0.0188142540 23795.4302
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74 -193.5263605181 0.358E-03 0.5331005570 0.0188136853 24131.4836
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75 -193.5263415224 0.354E-03 0.5330559550 0.0188082331 24347.2483
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76 -193.5263750983 0.351E-03 0.5333018263 0.0188126832 24449.1133
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77 -193.5264444392 0.353E-03 0.5336441783 0.0188271609 24602.7132
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78 -193.5263927099 0.345E-03 0.5332318309 0.0188228871 24847.1710
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79 -193.5263874757 0.340E-03 0.5331566043 0.0188231225 25023.8083
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80 -193.5263564127 0.337E-03 0.5329922301 0.0188167028 25179.1015
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81 -193.5263924975 0.335E-03 0.5331967908 0.0188233805 25401.3453
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82 -193.5263617665 0.332E-03 0.5330570128 0.0188167178 25441.3283
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83 -193.5263349950 0.329E-03 0.5329318527 0.0188109875 25582.1833
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84 -193.5263772585 0.325E-03 0.5332617827 0.0188143419 25679.5704
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85 -193.5263475440 0.322E-03 0.5330304766 0.0188107895 25730.3738
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86 -193.5263419772 0.319E-03 0.5330511212 0.0188086932 25996.3023
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87 -193.5263765320 0.317E-03 0.5332617929 0.0188145464 26234.9532
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88 -193.5263614895 0.314E-03 0.5331622373 0.0188122960 26352.8868
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90 -193.5264512258 0.320E-03 0.5337232723 0.0188270306 26530.2295
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91 -193.5264056090 0.320E-03 0.5334148540 0.0188206094 26709.1634
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92 -193.5264426132 0.318E-03 0.5336092468 0.0188272790 26823.0444
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93 -193.5264541844 0.313E-03 0.5336425688 0.0188296759 26973.8873
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94 -193.5264240626 0.311E-03 0.5334993353 0.0188233866 27213.9963
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95 -193.5263943227 0.310E-03 0.5333395983 0.0188176312 27404.7654
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97 -193.5263817156 0.306E-03 0.5333378855 0.0188130931 27548.0996
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98 -193.5263524367 0.305E-03 0.5331183164 0.0188092483 27865.9559
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101 -193.5264133622 0.297E-03 0.5335417831 0.0188176231 28021.4715
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103 -193.5263521829 0.294E-03 0.5331821102 0.0188066542 28072.6502
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104 -193.5263036757 0.295E-03 0.5328635861 0.0187992914 28314.3263
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105 -193.5263503264 0.296E-03 0.5331698357 0.0188066122 28515.7904
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106 -193.5263453463 0.293E-03 0.5332210368 0.0188036223 28623.4184
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107 -193.5262976385 0.295E-03 0.5329490265 0.0187956950 28783.7783
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110 -193.5262875239 0.286E-03 0.5329685807 0.0187922950 28824.1913
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111 -193.5263291837 0.287E-03 0.5332372248 0.0187989699 28965.9684
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112 -193.5263197941 0.284E-03 0.5332159501 0.0187963312 29212.1876
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113 -193.5263238671 0.282E-03 0.5332099499 0.0187978458 29297.7763
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114 -193.5263356702 0.280E-03 0.5332279503 0.0188013211 29446.8206
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115 -193.5263814346 0.281E-03 0.5334718269 0.0188100575 29596.2433
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116 -193.5263905055 0.279E-03 0.5335550765 0.0188108243 29619.7661
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117 -193.5264271484 0.279E-03 0.5337876502 0.0188164496 29747.4962
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119 -193.5264115254 0.275E-03 0.5337122238 0.0188130224 29903.4775
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120 -193.5263884388 0.273E-03 0.5335627707 0.0188096293 29985.9617
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121 -193.5264012952 0.271E-03 0.5336072847 0.0188126949 30233.6023
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123 -193.5264130859 0.266E-03 0.5336571669 0.0188166363 30404.9156
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124 -193.5264340091 0.265E-03 0.5337808032 0.0188205893 30592.9881
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125 -193.5264395078 0.263E-03 0.5338134611 0.0188215953 30780.4154
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126 -193.5264282082 0.261E-03 0.5337306764 0.0188204502 30990.3116
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127 -193.5264486474 0.260E-03 0.5338369724 0.0188243776 31108.2883
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128 -193.5264396826 0.258E-03 0.5337510474 0.0188237626 31209.0985
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129 -193.5264050161 0.258E-03 0.5335738132 0.0188167549 31529.7344
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132 -193.5263969045 0.249E-03 0.5335687540 0.0188143760 31697.4515
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135 -193.5263569566 0.245E-03 0.5333045652 0.0188089872 31769.1943
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136 -193.5263031432 0.249E-03 0.5329615306 0.0188004855 31932.4893
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137 -193.5263028373 0.248E-03 0.5329600172 0.0188003437 32109.0782
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138 -193.5262939563 0.246E-03 0.5329265418 0.0187982066 32276.0302
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139 -193.5263019377 0.240E-03 0.5329672698 0.0187992683 32437.0820
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140 -193.5263475592 0.243E-03 0.5332755926 0.0188062612 32570.2203
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143 -193.5263562294 0.238E-03 0.5332955672 0.0188084341 32633.2777
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144 -193.5263657325 0.236E-03 0.5333379831 0.0188106296 32784.1054
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146 -193.5264074503 0.235E-03 0.5336019624 0.0188173750 32855.5483
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147 -193.5264267520 0.234E-03 0.5336836747 0.0188218128 33011.4813
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148 -193.5264339119 0.229E-03 0.5337414441 0.0188223415 33089.9343
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149 -193.5264371568 0.227E-03 0.5337728948 0.0188226585 33176.1920
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150 -193.5264563387 0.227E-03 0.5338765798 0.0188262814 33200.4745
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151 -193.5264485847 0.225E-03 0.5338158631 0.0188253459 33301.3463
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152 -193.5264451849 0.224E-03 0.5338675185 0.0188231058 33447.7813
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153 -193.5264254318 0.223E-03 0.5337576357 0.0188194134 33571.5543
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154 -193.5264126538 0.222E-03 0.5336885377 0.0188173867 33683.0574
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155 -193.5263744783 0.219E-03 0.5334514278 0.0188109679 33880.0113
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156 -193.5263757538 0.218E-03 0.5334410956 0.0188116270 33977.7073
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157 -193.5263559454 0.218E-03 0.5333472007 0.0188073859 34056.3174
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158 -193.5263712866 0.217E-03 0.5334931157 0.0188085202 34125.8694
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159 -193.5263763066 0.215E-03 0.5334733889 0.0188106554 34235.2155
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160 -193.5263778930 0.214E-03 0.5335058132 0.0188100195 34338.9287
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161 -193.5264056381 0.214E-03 0.5336771361 0.0188145156 34353.9098
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162 -193.5263856699 0.214E-03 0.5335593850 0.0188110626 34473.1503
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163 -193.5263879494 0.213E-03 0.5335615619 0.0188117369 34592.5279
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165 -193.5264366338 0.213E-03 0.5338439865 0.0188206534 34758.1073
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167 -193.5264457003 0.210E-03 0.5338473221 0.0188237812 34793.5262
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168 -193.5264444541 0.208E-03 0.5338582986 0.0188233362 34897.4914
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169 -193.5264936958 0.213E-03 0.5341483462 0.0188320464 35036.8803
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170 -193.5265065423 0.212E-03 0.5341952981 0.0188350612 35175.6244
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171 -193.5265054467 0.211E-03 0.5341972650 0.0188346123 35275.8400
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172 -193.5265106708 0.210E-03 0.5342017501 0.0188362076 35392.5109
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173 -193.5264977932 0.209E-03 0.5341373279 0.0188336824 35424.0514
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174 -193.5264910709 0.208E-03 0.5340967158 0.0188328015 35560.5836
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175 -193.5264958370 0.207E-03 0.5341499709 0.0188329532 35688.4673
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||||||
|
176 -193.5264827863 0.206E-03 0.5340702479 0.0188305755 35768.1972
|
||||||
|
177 -193.5264695860 0.205E-03 0.5339744626 0.0188287330 35870.5952
|
||||||
|
179 -193.5264602450 0.203E-03 0.5339533607 0.0188261292 35905.0167
|
||||||
|
180 -193.5264616870 0.202E-03 0.5339689128 0.0188262663 35987.7137
|
||||||
|
181 -193.5264446257 0.201E-03 0.5338765436 0.0188229023 36143.5908
|
||||||
|
182 -193.5264176285 0.198E-03 0.5336891996 0.0188188328 36258.5853
|
||||||
|
184 -193.5264451634 0.197E-03 0.5338672012 0.0188230551 36262.4273
|
||||||
|
186 -193.5264364298 0.195E-03 0.5337969405 0.0188219572 36344.2754
|
||||||
|
187 -193.5264228389 0.194E-03 0.5337624747 0.0188185328 36457.8358
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 31.099121 GB ] [ VIRT MEM : 35.808483 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 200676.371758 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 41911940
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 31.099121 GB ] [ VIRT MEM : 35.808483 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 200676.463145 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 41911940
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 638
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
* Correlation ratio 0.8658873901060481
|
||||||
|
|
||||||
|
Summary at N_det = 41943037
|
||||||
|
-----------------------------------
|
||||||
|
|
||||||
|
# ============ =============================
|
||||||
|
State 1
|
||||||
|
# ============ =============================
|
||||||
|
# E -193.42855082
|
||||||
|
# PT2 -0.09787202 0.00019420
|
||||||
|
# rPT2 -0.09606423 0.00019062
|
||||||
|
#
|
||||||
|
# E+PT2 -193.52642284 0.00019420
|
||||||
|
# E+rPT2 -193.52461505 0.00019062
|
||||||
|
# ============ =============================
|
||||||
|
|
||||||
|
N_det = 41943037
|
||||||
|
N_states = 1
|
||||||
|
|
||||||
|
* State 1
|
||||||
|
< S^2 > = 1.180893728642071E-002
|
||||||
|
E = -193.428550823469
|
||||||
|
Variance = 0.533762474703520
|
||||||
|
PT norm = 0.137180657647228
|
||||||
|
PT2 = -9.787201542547216E-002
|
||||||
|
rPT2 = -9.606422760426996E-002
|
||||||
|
E+PT2 = -193.526422838895 +/- 1.942046543930616E-004
|
||||||
|
E+rPT2 = -193.524615051073 +/- 1.906175124760761E-004
|
||||||
|
|
||||||
|
-----
|
||||||
|
Energy components
|
||||||
|
=================
|
||||||
|
|
||||||
|
State 1
|
||||||
|
---------
|
||||||
|
|
||||||
|
Vnn = 156.890015876165
|
||||||
|
Ven = -762.981782151069
|
||||||
|
Vee = 219.420171071215
|
||||||
|
Vecp = 0.000000000000000E+000
|
||||||
|
T = 193.243044380220
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Extrapolated energies
|
||||||
|
------------------------
|
||||||
|
|
||||||
|
|
||||||
|
State 1
|
||||||
|
|
||||||
|
=========== ===================
|
||||||
|
minimum PT2 Extrapolated energy
|
||||||
|
=========== ===================
|
||||||
|
-0.0986 -193.56526149
|
||||||
|
-0.1005 -193.55473849
|
||||||
|
-0.1020 -193.54676297
|
||||||
|
-0.1030 -193.54621931
|
||||||
|
-0.1043 -193.54282515
|
||||||
|
-0.1064 -193.54438230
|
||||||
|
-0.1115 -193.54526934
|
||||||
|
=========== ===================
|
||||||
|
|
||||||
|
* Number of unique beta determinants 3846295
|
||||||
|
* Number of unique alpha determinants 3891399
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 45.338257 GB ] [ VIRT MEM : 56.260654 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 234848.880325 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
|
Davidson Diagonalization
|
||||||
|
------------------------
|
||||||
|
|
||||||
|
* Number of states 1
|
||||||
|
* Number of states in diagonalization 4
|
||||||
|
* Number of determinants 83886073
|
||||||
|
* Number of threads for diagonalization 72
|
||||||
|
* Memory(Gb) 122.7459119111300
|
||||||
|
|
||||||
|
===== ================ =========== ===========
|
||||||
|
Iter Energy S^2 Residual
|
||||||
|
===== ================ =========== ===========
|
||||||
|
1 -193.4285508236 0.011809 0.160E-02
|
||||||
|
2 -193.4359119716 0.013952 0.186E-03
|
||||||
|
3 -193.4361094787 0.014004 0.237E-04
|
||||||
|
4 -193.4361456156 0.013978 0.103E-05
|
||||||
|
5 -193.4361492958 0.013872 0.344E-06
|
||||||
|
6 -193.4361500772 0.013792 0.786E-07
|
||||||
|
7 -193.4361503080 0.013735 0.233E-07
|
||||||
|
8 -193.4361503607 0.013719 0.449E-08
|
||||||
|
9 -193.4361503718 0.013713 0.819E-09
|
||||||
|
|||||||
File diff suppressed because it is too large
Load Diff
@ -3712,3 +3712,323 @@ Iter Energy S^2 Residual
|
|||||||
119 -193.6932252883 0.280E-03 0.9267757529 0.0219892374 63218.5277
|
119 -193.6932252883 0.280E-03 0.9267757529 0.0219892374 63218.5277
|
||||||
120 -193.6932321285 0.278E-03 0.9266572577 0.0219931798 63960.9717
|
120 -193.6932321285 0.278E-03 0.9266572577 0.0219931798 63960.9717
|
||||||
122 -193.6932335168 0.273E-03 0.9267498581 0.0219917366 64571.4714
|
122 -193.6932335168 0.273E-03 0.9267498581 0.0219917366 64571.4714
|
||||||
|
123 -193.6932765902 0.274E-03 0.9272213962 0.0219946206 69341.6465
|
||||||
|
127 -193.6932865563 0.267E-03 0.9271121202 0.0220008388 69872.1164
|
||||||
|
134 -193.6931134539 0.261E-03 0.9254860078 0.0219824890 70256.0963
|
||||||
|
135 -193.6930976785 0.260E-03 0.9254280082 0.0219788295 71278.2726
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 28.539337 GB ] [ VIRT MEM : 32.355606 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 188678.203827 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 5242815
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 28.539337 GB ] [ VIRT MEM : 32.355606 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 188678.215857 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 5242815
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 525
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
* Correlation ratio 0.8434572963378427
|
||||||
|
|
||||||
|
Summary at N_det = 5242880
|
||||||
|
-----------------------------------
|
||||||
|
|
||||||
|
# ============ =============================
|
||||||
|
State 1
|
||||||
|
# ============ =============================
|
||||||
|
# E -193.55996520
|
||||||
|
# PT2 -0.13317237 0.00025933
|
||||||
|
# rPT2 -0.13030774 0.00025376
|
||||||
|
#
|
||||||
|
# E+PT2 -193.69313758 0.00025933
|
||||||
|
# E+rPT2 -193.69027294 0.00025376
|
||||||
|
# ============ =============================
|
||||||
|
|
||||||
|
N_det = 5242880
|
||||||
|
N_states = 1
|
||||||
|
|
||||||
|
* State 1
|
||||||
|
< S^2 > = 3.149127056743814E-003
|
||||||
|
E = -193.559965204847
|
||||||
|
Variance = 0.925877842874325
|
||||||
|
PT norm = 0.148268624890572
|
||||||
|
PT2 = -0.133172370395541
|
||||||
|
rPT2 = -0.130307739119899
|
||||||
|
E+PT2 = -193.693137575242 +/- 2.593344639331821E-004
|
||||||
|
E+rPT2 = -193.690272943967 +/- 2.537559973636660E-004
|
||||||
|
|
||||||
|
-----
|
||||||
|
Energy components
|
||||||
|
=================
|
||||||
|
|
||||||
|
State 1
|
||||||
|
---------
|
||||||
|
|
||||||
|
Vnn = 156.890015876165
|
||||||
|
Ven = -763.220013421382
|
||||||
|
Vee = 219.456013275932
|
||||||
|
Vecp = 0.000000000000000E+000
|
||||||
|
T = 193.314019064439
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Extrapolated energies
|
||||||
|
------------------------
|
||||||
|
|
||||||
|
|
||||||
|
State 1
|
||||||
|
|
||||||
|
=========== ===================
|
||||||
|
minimum PT2 Extrapolated energy
|
||||||
|
=========== ===================
|
||||||
|
-0.1335 -193.77243831
|
||||||
|
-0.1429 -193.72728633
|
||||||
|
-0.1692 -193.72353892
|
||||||
|
-0.2179 -193.71219946
|
||||||
|
-0.2741 -193.71283174
|
||||||
|
-0.3356 -193.71363595
|
||||||
|
-0.3945 -193.71546197
|
||||||
|
=========== ===================
|
||||||
|
|
||||||
|
* Number of unique beta determinants 1145771
|
||||||
|
* Number of unique alpha determinants 1030335
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 31.870251 GB ] [ VIRT MEM : 37.677849 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 194091.795387 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
|
Davidson Diagonalization
|
||||||
|
------------------------
|
||||||
|
|
||||||
|
* Number of states 1
|
||||||
|
* Number of states in diagonalization 4
|
||||||
|
* Number of determinants 10485760
|
||||||
|
* Number of threads for diagonalization 72
|
||||||
|
* Memory(Gb) 18.52043993771076
|
||||||
|
|
||||||
|
===== ================ =========== ===========
|
||||||
|
Iter Energy S^2 Residual
|
||||||
|
===== ================ =========== ===========
|
||||||
|
1 -193.5599652061 0.003149 0.941E-03
|
||||||
|
2 -193.5640702259 0.004147 0.113E-03
|
||||||
|
3 -193.5641947184 0.004290 0.187E-04
|
||||||
|
4 -193.5642316337 0.004476 0.491E-05
|
||||||
|
5 -193.5642434295 0.004594 0.684E-06
|
||||||
|
6 -193.5642455338 0.004603 0.136E-06
|
||||||
|
7 -193.5642459234 0.004596 0.134E-07
|
||||||
|
8 -193.5642459548 0.004592 0.117E-08
|
||||||
|
9 -193.5642459574 0.004591 0.679E-10
|
||||||
|
====== ================ =========== ===========
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 42.420959 GB ] [ VIRT MEM : 50.575855 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 241881.870666 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 32.733547 GB ] [ VIRT MEM : 38.542637 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 241882.970569 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Energy of state 1 -193.5642459574383
|
||||||
|
* S^2 of state 1 0.4591337980645282E-02
|
||||||
|
* Saved determinants 10485760
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 30.853783 GB ] [ VIRT MEM : 35.334808 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 242093.446789 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 10485649
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 30.853783 GB ] [ VIRT MEM : 35.334808 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 242093.470596 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 10485649
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 638
|
||||||
|
* PT2 Energy denominator -193.5642459574383
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 32.651123 GB ] [ VIRT MEM : 37.132683 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 242102.725771 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 10485649
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 32.651123 GB ] [ VIRT MEM : 37.132683 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 242102.748713 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 10485649
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 638
|
||||||
|
* Number of tasks 15243363
|
||||||
|
* Number of fragmented tasks 110528
|
||||||
|
* Number of threads for PT2 72
|
||||||
|
* Memory (Gb) 202.8368210503087
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
3 -193.6950201049 0.418E-02 0.9223598579 0.0212466624 8573.7479
|
||||||
|
4 -193.6953746089 0.288E-02 0.9284105972 0.0211774024 9940.7580
|
||||||
|
5 -193.6948419095 0.225E-02 0.9177362346 0.0212479690 11132.8418
|
||||||
|
6 -193.6945406301 0.184E-02 0.9133742204 0.0212494195 12460.4418
|
||||||
|
7 -193.6941039083 0.161E-02 0.9079688472 0.0212232209 13781.9979
|
||||||
|
8 -193.6946077588 0.149E-02 0.9114063730 0.0213149694 15078.6928
|
||||||
|
9 -193.6948008898 0.133E-02 0.9150200626 0.0213144152 19834.1948
|
||||||
|
13 -193.6943403852 0.974E-03 0.9140361594 0.0211932862 20258.8398
|
||||||
|
14 -193.6944775411 0.911E-03 0.9159390631 0.0212081239 21646.3446
|
||||||
|
15 -193.6944278384 0.848E-03 0.9150909330 0.0212075172 22344.9033
|
||||||
|
16 -193.6946286837 0.818E-03 0.9165011165 0.0212467415 22490.6749
|
||||||
|
17 -193.6946770019 0.769E-03 0.9156431422 0.0212948093 23508.8982
|
||||||
|
18 -193.6947502142 0.728E-03 0.9186609129 0.0212841472 24499.6618
|
||||||
|
19 -193.6948040666 0.691E-03 0.9175973697 0.0213247663 25892.0980
|
||||||
|
20 -193.6946257598 0.679E-03 0.9164760596 0.0212902678 26859.7189
|
||||||
|
21 -193.6945325026 0.665E-03 0.9159714988 0.0212736893 27619.2708
|
||||||
|
22 -193.6946037660 0.638E-03 0.9169853453 0.0212700737 28401.3695
|
||||||
|
23 -193.6947123539 0.619E-03 0.9180662626 0.0212798248 32804.4568
|
||||||
|
28 -193.6949915897 0.531E-03 0.9209715933 0.0212846637 34283.9512
|
||||||
|
29 -193.6950414700 0.514E-03 0.9213268243 0.0212950638 35041.2959
|
||||||
|
30 -193.6951177260 0.503E-03 0.9212731414 0.0213185263 37411.2068
|
||||||
|
32 -193.6949792709 0.491E-03 0.9195841610 0.0213124785 39712.8680
|
||||||
|
34 -193.6950213419 0.469E-03 0.9200593648 0.0213156220 40460.8447
|
||||||
|
35 -193.6948866925 0.475E-03 0.9187045517 0.0213025627 40666.7846
|
||||||
|
36 -193.6948761597 0.462E-03 0.9179811952 0.0213084522 41585.3673
|
||||||
|
37 -193.6947919200 0.463E-03 0.9174555503 0.0212903217 42201.7883
|
||||||
|
38 -193.6947996610 0.451E-03 0.9173168691 0.0212919029 42725.5929
|
||||||
|
39 -193.6947607257 0.441E-03 0.9170348891 0.0212858019 46287.6058
|
||||||
|
42 -193.6947651417 0.420E-03 0.9173379431 0.0212772000 50073.7472
|
||||||
|
45 -193.6946763329 0.407E-03 0.9166812549 0.0212631880 52675.0261
|
||||||
|
50 -193.6945255068 0.414E-03 0.9149781998 0.0212550081 53177.2259
|
||||||
|
51 -193.6945280443 0.402E-03 0.9146031573 0.0212650351 54025.5869
|
||||||
|
52 -193.6945085272 0.395E-03 0.9143288842 0.0212675556 54454.9238
|
||||||
|
53 -193.6945174321 0.388E-03 0.9146248787 0.0212646513 55218.0019
|
||||||
|
54 -193.6945549626 0.382E-03 0.9148024802 0.0212715661 56047.6130
|
||||||
|
55 -193.6945819721 0.376E-03 0.9147394216 0.0212782301 56958.4788
|
||||||
|
56 -193.6945574282 0.370E-03 0.9149675900 0.0212643323 59543.0560
|
||||||
|
61 -193.6946368922 0.381E-03 0.9155707538 0.0212698459 59854.8177
|
||||||
|
62 -193.6947202016 0.384E-03 0.9160656526 0.0212858318 63768.3448
|
||||||
|
63 -193.6948044853 0.388E-03 0.9169751616 0.0212920998 65294.4379
|
||||||
|
71 -193.6947872312 0.359E-03 0.9166970974 0.0212961801 65943.4639
|
||||||
|
72 -193.6947006487 0.365E-03 0.9160597283 0.0212825134 66360.8849
|
||||||
|
73 -193.6947123967 0.360E-03 0.9160377075 0.0212852783 66878.6949
|
||||||
|
74 -193.6946348394 0.364E-03 0.9155728783 0.0212728995 67732.5748
|
||||||
|
75 -193.6946531877 0.359E-03 0.9155865218 0.0212785008 68373.9790
|
||||||
|
76 -193.6946604203 0.354E-03 0.9159857989 0.0212727094 71109.6150
|
||||||
|
78 -193.6946790006 0.350E-03 0.9161090795 0.0212773184 73955.7264
|
||||||
|
84 -193.6947072195 0.329E-03 0.9166130761 0.0212717733 76067.5498
|
||||||
|
86 -193.6947430529 0.324E-03 0.9169551387 0.0212745221 76612.7070
|
||||||
|
87 -193.6947455080 0.320E-03 0.9169097624 0.0212768420 77321.0709
|
||||||
|
89 -193.6946982638 0.315E-03 0.9163962932 0.0212709474 78061.6138
|
||||||
|
90 -193.6946659375 0.313E-03 0.9160981481 0.0212682981 78610.8310
|
||||||
|
91 -193.6946632901 0.310E-03 0.9160750639 0.0212694100 79276.4774
|
||||||
|
92 -193.6946790234 0.306E-03 0.9161503915 0.0212753021 79993.1310
|
||||||
|
93 -193.6946486544 0.305E-03 0.9159482586 0.0212715723 80753.8303
|
||||||
|
94 -193.6945847193 0.308E-03 0.9153567289 0.0212625716 80923.3119
|
||||||
|
95 -193.6946518046 0.312E-03 0.9159848924 0.0212709308 82317.5198
|
||||||
|
97 -193.6946650979 0.306E-03 0.9163468127 0.0212674271 83549.0729
|
||||||
|
98 -193.6946663050 0.303E-03 0.9165988590 0.0212634749 87365.0308
|
||||||
|
106 -193.6947164702 0.292E-03 0.9169007521 0.0212737030 87528.4965
|
||||||
|
107 -193.6946797821 0.292E-03 0.9167419420 0.0212662588 88408.4309
|
||||||
|
109 -193.6947340770 0.289E-03 0.9171698725 0.0212716850 88959.5850
|
||||||
|
110 -193.6947673244 0.288E-03 0.9173891929 0.0212785604 89560.3880
|
||||||
|
111 -193.6947899512 0.287E-03 0.9176463881 0.0212800558 94451.2458
|
||||||
|
120 -193.6947673507 0.271E-03 0.9170805749 0.0212834906 95049.7571
|
||||||
|
121 -193.6947897592 0.269E-03 0.9172203321 0.0212865509 95286.3280
|
||||||
|
122 -193.6947485456 0.270E-03 0.9169982738 0.0212790283 96217.2210
|
||||||
|
123 -193.6948007351 0.273E-03 0.9174500012 0.0212853410 96983.6789
|
||||||
|
124 -193.6948129328 0.271E-03 0.9174864022 0.0212871719 97602.6314
|
||||||
|
125 -193.6947767316 0.271E-03 0.9171550804 0.0212831022 **********
|
||||||
|
131 -193.6947028430 0.266E-03 0.9166772185 0.0212729617 **********
|
||||||
|
132 -193.6947245903 0.265E-03 0.9167744493 0.0212770747 **********
|
||||||
|
133 -193.6947513946 0.264E-03 0.9169524667 0.0212812686 **********
|
||||||
|
135 -193.6947668480 0.262E-03 0.9170320161 0.0212837044 **********
|
||||||
|
142 -193.6948824316 0.252E-03 0.9176786081 0.0213034139 **********
|
||||||
|
143 -193.6948545188 0.252E-03 0.9175466166 0.0212980768 **********
|
||||||
|
149 -193.6947870851 0.247E-03 0.9171367916 0.0212862240 **********
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 34.329124 GB ] [ VIRT MEM : 38.487381 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 355748.535850 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 10485649
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 34.329124 GB ] [ VIRT MEM : 38.487381 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 355748.559679 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 10485649
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 638
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
Summary at N_det = 10485760
|
||||||
|
-----------------------------------
|
||||||
|
|
||||||
|
# ============ =============================
|
||||||
|
State 1
|
||||||
|
# ============ =============================
|
||||||
|
# E -193.56424596
|
||||||
|
# PT2 -0.13053540 0.00024571
|
||||||
|
# rPT2 -0.12781466 0.00024058
|
||||||
|
#
|
||||||
|
# E+PT2 -193.69478135 0.00024571
|
||||||
|
# E+rPT2 -193.69206062 0.00024058
|
||||||
|
# ============ =============================
|
||||||
|
|
||||||
|
N_det = 10485760
|
||||||
|
N_states = 1
|
||||||
|
|
||||||
|
* State 1
|
||||||
|
< S^2 > = 4.591337980645282E-003
|
||||||
|
E = -193.564245957438
|
||||||
|
Variance = 0.917075120331964
|
||||||
|
PT norm = 0.145899217604953
|
||||||
|
PT2 = -0.130535397335213
|
||||||
|
rPT2 = -0.127814660130184
|
||||||
|
E+PT2 = -193.694781354774 +/- 2.457061936847233E-004
|
||||||
|
E+rPT2 = -193.692060617568 +/- 2.405849622309471E-004
|
||||||
|
|
||||||
|
-----
|
||||||
|
Energy components
|
||||||
|
=================
|
||||||
|
|
||||||
|
State 1
|
||||||
|
---------
|
||||||
|
|
||||||
|
Vnn = 156.890015876165
|
||||||
|
Ven = -763.235151060093
|
||||||
|
Vee = 219.456199142016
|
||||||
|
Vecp = 0.000000000000000E+000
|
||||||
|
T = 193.324690084474
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Extrapolated energies
|
||||||
|
------------------------
|
||||||
|
|
||||||
|
|
||||||
|
State 1
|
||||||
|
|
||||||
|
=========== ===================
|
||||||
|
minimum PT2 Extrapolated energy
|
||||||
|
=========== ===================
|
||||||
|
-0.1303 -193.78371070
|
||||||
|
-0.1335 -193.77718626
|
||||||
|
-0.1429 -193.73688459
|
||||||
|
-0.1692 -193.72665299
|
||||||
|
-0.2179 -193.71446909
|
||||||
|
-0.2741 -193.71428188
|
||||||
|
-0.3356 -193.71467909
|
||||||
|
=========== ===================
|
||||||
|
|
||||||
|
Wall time: 98:51:26
|
||||||
|
|
||||||
|
|||||||
406
cyclopentadiene/cc-pvtz/cyclopentadiene.natorb.out
Normal file
406
cyclopentadiene/cc-pvtz/cyclopentadiene.natorb.out
Normal file
@ -0,0 +1,406 @@
|
|||||||
|
Date: 31/10/2020 14:06:33
|
||||||
|
===============
|
||||||
|
Quantum Package
|
||||||
|
===============
|
||||||
|
|
||||||
|
Git Commit: Fix space in size for EZFIO.cfg
|
||||||
|
Git Date : Fri Oct 16 14:24:01 2020 +0200
|
||||||
|
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
|
||||||
|
EZFIO Dir : cyclopentadiene
|
||||||
|
|
||||||
|
|
||||||
|
Task server running : tcp://172.28.0.243:41279
|
||||||
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 0.009022 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 0.029031 s ] [ CPU TIME: 0.021459 s ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 0.030835 s ] [ CPU TIME: 0.022082 s ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 0.048050 s ] [ CPU TIME: 0.022998 s ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 0.048618 s ] [ CPU TIME: 0.023406 s ] <<<<< ..
|
||||||
|
|
||||||
|
* mo_num 234
|
||||||
|
Read mo_occ
|
||||||
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 0.116423 s ] [ CPU TIME: 1.467286 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of virtual MOs 0
|
||||||
|
Virtual MOs:
|
||||||
|
|
||||||
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 0.140642 s ] [ CPU TIME: 2.960737 s ] <<<<< ..
|
||||||
|
|
||||||
|
Read mo_coef
|
||||||
|
* mo_label Canonical
|
||||||
|
* Number of determinants 10485760
|
||||||
|
* Dimension of the psi arrays 10485760
|
||||||
|
* N_int 4
|
||||||
|
Read psi_det
|
||||||
|
* Number of unique beta determinants 1145771
|
||||||
|
* Number of unique alpha determinants 1030335
|
||||||
|
Read psi_coef 10485760 1
|
||||||
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 3.835121 GB ] [ VIRT MEM : 8.766762 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 313.740459 s ] [ CPU TIME: 11795.810909 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of active MOs 229
|
||||||
|
* 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 91 92 93 94 95
|
||||||
|
96 97 98 99 100 101
|
||||||
|
102 103 104 105 106 107
|
||||||
|
108 109 110 111 112 113
|
||||||
|
114 115 116 117 118 119
|
||||||
|
120 121 122 123 124 125
|
||||||
|
126 127 128 129 130 131
|
||||||
|
132 133 134 135 136 137
|
||||||
|
138 139 140 141 142 143
|
||||||
|
144 145 146 147 148 149
|
||||||
|
150 151 152 153 154 155
|
||||||
|
156 157 158 159 160 161
|
||||||
|
162 163 164 165 166 167
|
||||||
|
168 169 170 171 172 173
|
||||||
|
174 175 176 177 178 179
|
||||||
|
180 181 182 183 184 185
|
||||||
|
186 187 188 189 190 191
|
||||||
|
192 193 194 195 196 197
|
||||||
|
198 199 200 201 202 203
|
||||||
|
204 205 206 207 208 209
|
||||||
|
210 211 212 213 214 215
|
||||||
|
216 217 218 219 220 221
|
||||||
|
222 223 224 225 226 227
|
||||||
|
228 229 230 231 232 233
|
||||||
|
234
|
||||||
|
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
|
||||||
|
91 92 93 94 95 96
|
||||||
|
97 98 99 100 101 102
|
||||||
|
103 104 105 106 107 108
|
||||||
|
109 110 111 112 113 114
|
||||||
|
115 116 117 118 119 120
|
||||||
|
121 122 123 124 125 126
|
||||||
|
127 128 129 130 131 132
|
||||||
|
133 134 135 136 137 138
|
||||||
|
139 140 141 142 143 144
|
||||||
|
145 146 147 148 149 150
|
||||||
|
151 152 153 154 155 156
|
||||||
|
157 158 159 160 161 162
|
||||||
|
163 164 165 166 167 168
|
||||||
|
169 170 171 172 173 174
|
||||||
|
175 176 177 178 179 180
|
||||||
|
181 182 183 184 185 186
|
||||||
|
187 188 189 190 191 192
|
||||||
|
193 194 195 196 197 198
|
||||||
|
199 200 201 202 203 204
|
||||||
|
205 206 207 208 209 210
|
||||||
|
211 212 213 214 215 216
|
||||||
|
217 218 219 220 221 222
|
||||||
|
223 224 225 226 227 228
|
||||||
|
229 230 231 232 233 234
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 3.835522 GB ] [ VIRT MEM : 8.766762 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 313.746357 s ] [ CPU TIME: 11796.232005 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 1.9860811655 11.9860811655
|
||||||
|
7 1.9833488309 13.9694299964
|
||||||
|
8 1.9832322671 15.9526622634
|
||||||
|
9 1.9792266661 17.9318889296
|
||||||
|
10 1.9787904673 19.9106793968
|
||||||
|
11 1.9774470997 21.8881264965
|
||||||
|
12 1.9751599999 23.8632864964
|
||||||
|
13 1.9740507354 25.8373372318
|
||||||
|
14 1.9717762724 27.8091135042
|
||||||
|
15 1.9706615639 29.7797750682
|
||||||
|
16 1.9697125348 31.7494876030
|
||||||
|
17 1.9569603051 33.7064479081
|
||||||
|
18 1.9366820929 35.6431300010
|
||||||
|
19 0.0504693262 35.6935993272
|
||||||
|
20 0.0294829838 35.7230823110
|
||||||
|
21 0.0166759443 35.7397582553
|
||||||
|
22 0.0157901085 35.7555483638
|
||||||
|
23 0.0135461739 35.7690945378
|
||||||
|
24 0.0135172648 35.7826118026
|
||||||
|
25 0.0124739873 35.7950857899
|
||||||
|
26 0.0120146143 35.8071004043
|
||||||
|
27 0.0115189348 35.8186193391
|
||||||
|
28 0.0109990426 35.8296183817
|
||||||
|
29 0.0103128037 35.8399311854
|
||||||
|
30 0.0097690608 35.8497002462
|
||||||
|
31 0.0093525549 35.8590528011
|
||||||
|
32 0.0070344642 35.8660872653
|
||||||
|
33 0.0063989799 35.8724862452
|
||||||
|
34 0.0062824301 35.8787686753
|
||||||
|
35 0.0060944558 35.8848631311
|
||||||
|
36 0.0060108119 35.8908739431
|
||||||
|
37 0.0058153286 35.8966892716
|
||||||
|
38 0.0058069579 35.9024962295
|
||||||
|
39 0.0055789364 35.9080751659
|
||||||
|
40 0.0055655079 35.9136406738
|
||||||
|
41 0.0048815526 35.9185222265
|
||||||
|
42 0.0043992832 35.9229215096
|
||||||
|
43 0.0036584026 35.9265799123
|
||||||
|
44 0.0036225057 35.9302024180
|
||||||
|
45 0.0033950509 35.9335974688
|
||||||
|
46 0.0029759483 35.9365734171
|
||||||
|
47 0.0028277666 35.9394011837
|
||||||
|
48 0.0025841096 35.9419852933
|
||||||
|
49 0.0025533456 35.9445386389
|
||||||
|
50 0.0024560677 35.9469947066
|
||||||
|
51 0.0022252677 35.9492199743
|
||||||
|
52 0.0021416083 35.9513615826
|
||||||
|
53 0.0020589615 35.9534205441
|
||||||
|
54 0.0020291318 35.9554496760
|
||||||
|
55 0.0019100640 35.9573597399
|
||||||
|
56 0.0016601472 35.9590198872
|
||||||
|
57 0.0015950755 35.9606149627
|
||||||
|
58 0.0013952311 35.9620101939
|
||||||
|
59 0.0013533604 35.9633635543
|
||||||
|
60 0.0012839079 35.9646474622
|
||||||
|
61 0.0011658379 35.9658133001
|
||||||
|
62 0.0011185780 35.9669318781
|
||||||
|
63 0.0010885269 35.9680204050
|
||||||
|
64 0.0010862205 35.9691066255
|
||||||
|
65 0.0010825192 35.9701891447
|
||||||
|
66 0.0010784835 35.9712676282
|
||||||
|
67 0.0010133142 35.9722809424
|
||||||
|
68 0.0009523339 35.9732332763
|
||||||
|
69 0.0009431081 35.9741763844
|
||||||
|
70 0.0009217005 35.9750980848
|
||||||
|
71 0.0009064308 35.9760045156
|
||||||
|
72 0.0008661210 35.9768706367
|
||||||
|
73 0.0008228692 35.9776935059
|
||||||
|
74 0.0007801968 35.9784737027
|
||||||
|
75 0.0007700237 35.9792437264
|
||||||
|
76 0.0006567179 35.9799004442
|
||||||
|
77 0.0006432413 35.9805436855
|
||||||
|
78 0.0006008602 35.9811445458
|
||||||
|
79 0.0005718893 35.9817164350
|
||||||
|
80 0.0005584797 35.9822749147
|
||||||
|
81 0.0005321637 35.9828070785
|
||||||
|
82 0.0005298557 35.9833369341
|
||||||
|
83 0.0004970404 35.9838339745
|
||||||
|
84 0.0004877953 35.9843217698
|
||||||
|
85 0.0004553456 35.9847771153
|
||||||
|
86 0.0004393618 35.9852164771
|
||||||
|
87 0.0004292574 35.9856457345
|
||||||
|
88 0.0004188895 35.9860646239
|
||||||
|
89 0.0004047612 35.9864693852
|
||||||
|
90 0.0003592385 35.9868286237
|
||||||
|
91 0.0003543149 35.9871829386
|
||||||
|
92 0.0003529644 35.9875359030
|
||||||
|
93 0.0003518984 35.9878878014
|
||||||
|
94 0.0003388207 35.9882266222
|
||||||
|
95 0.0003291208 35.9885557429
|
||||||
|
96 0.0003223955 35.9888781385
|
||||||
|
97 0.0003189848 35.9891971233
|
||||||
|
98 0.0003166606 35.9895137838
|
||||||
|
99 0.0002856998 35.9897994836
|
||||||
|
100 0.0002835561 35.9900830397
|
||||||
|
101 0.0002777061 35.9903607457
|
||||||
|
102 0.0002743104 35.9906350561
|
||||||
|
103 0.0002658363 35.9909008924
|
||||||
|
104 0.0002603446 35.9911612371
|
||||||
|
105 0.0002565130 35.9914177501
|
||||||
|
106 0.0002435977 35.9916613478
|
||||||
|
107 0.0002369578 35.9918983056
|
||||||
|
108 0.0002327671 35.9921310727
|
||||||
|
109 0.0002275722 35.9923586449
|
||||||
|
110 0.0002119491 35.9925705941
|
||||||
|
111 0.0002021977 35.9927727918
|
||||||
|
112 0.0001958037 35.9929685954
|
||||||
|
113 0.0001936225 35.9931622179
|
||||||
|
114 0.0001907570 35.9933529749
|
||||||
|
115 0.0001838166 35.9935367915
|
||||||
|
116 0.0001825269 35.9937193184
|
||||||
|
117 0.0001816644 35.9939009828
|
||||||
|
118 0.0001755146 35.9940764974
|
||||||
|
119 0.0001729356 35.9942494329
|
||||||
|
120 0.0001573278 35.9944067607
|
||||||
|
121 0.0001517558 35.9945585165
|
||||||
|
122 0.0001511183 35.9947096348
|
||||||
|
123 0.0001466131 35.9948562480
|
||||||
|
124 0.0001463028 35.9950025508
|
||||||
|
125 0.0001428549 35.9951454056
|
||||||
|
126 0.0001401412 35.9952855468
|
||||||
|
127 0.0001365470 35.9954220938
|
||||||
|
128 0.0001327947 35.9955548885
|
||||||
|
129 0.0001312992 35.9956861877
|
||||||
|
130 0.0001272041 35.9958133917
|
||||||
|
131 0.0001189948 35.9959323866
|
||||||
|
132 0.0001163594 35.9960487459
|
||||||
|
133 0.0001115629 35.9961603089
|
||||||
|
134 0.0001104287 35.9962707375
|
||||||
|
135 0.0001045488 35.9963752863
|
||||||
|
136 0.0001009664 35.9964762528
|
||||||
|
137 0.0000990990 35.9965753518
|
||||||
|
138 0.0000985668 35.9966739186
|
||||||
|
139 0.0000940612 35.9967679798
|
||||||
|
140 0.0000894393 35.9968574191
|
||||||
|
141 0.0000873926 35.9969448117
|
||||||
|
142 0.0000853626 35.9970301744
|
||||||
|
143 0.0000845175 35.9971146918
|
||||||
|
144 0.0000832106 35.9971979024
|
||||||
|
145 0.0000793767 35.9972772791
|
||||||
|
146 0.0000785675 35.9973558467
|
||||||
|
147 0.0000784775 35.9974343242
|
||||||
|
148 0.0000741602 35.9975084844
|
||||||
|
149 0.0000703815 35.9975788659
|
||||||
|
150 0.0000687570 35.9976476229
|
||||||
|
151 0.0000684495 35.9977160724
|
||||||
|
152 0.0000657364 35.9977818088
|
||||||
|
153 0.0000639756 35.9978457844
|
||||||
|
154 0.0000626727 35.9979084571
|
||||||
|
155 0.0000607085 35.9979691656
|
||||||
|
156 0.0000577376 35.9980269032
|
||||||
|
157 0.0000574249 35.9980843281
|
||||||
|
158 0.0000551063 35.9981394344
|
||||||
|
159 0.0000529409 35.9981923753
|
||||||
|
160 0.0000521225 35.9982444978
|
||||||
|
161 0.0000511523 35.9982956501
|
||||||
|
162 0.0000502466 35.9983458967
|
||||||
|
163 0.0000497348 35.9983956316
|
||||||
|
164 0.0000489338 35.9984445654
|
||||||
|
165 0.0000483126 35.9984928780
|
||||||
|
166 0.0000472820 35.9985401600
|
||||||
|
167 0.0000466033 35.9985867633
|
||||||
|
168 0.0000424961 35.9986292594
|
||||||
|
169 0.0000422422 35.9986715016
|
||||||
|
170 0.0000418516 35.9987133531
|
||||||
|
171 0.0000405611 35.9987539143
|
||||||
|
172 0.0000387660 35.9987926802
|
||||||
|
173 0.0000386248 35.9988313050
|
||||||
|
174 0.0000383088 35.9988696139
|
||||||
|
175 0.0000370280 35.9989066419
|
||||||
|
176 0.0000366595 35.9989433015
|
||||||
|
177 0.0000353438 35.9989786453
|
||||||
|
178 0.0000345569 35.9990132021
|
||||||
|
179 0.0000338761 35.9990470783
|
||||||
|
180 0.0000337208 35.9990807991
|
||||||
|
181 0.0000332127 35.9991140117
|
||||||
|
182 0.0000330501 35.9991470619
|
||||||
|
183 0.0000325232 35.9991795851
|
||||||
|
184 0.0000317631 35.9992113482
|
||||||
|
185 0.0000311539 35.9992425021
|
||||||
|
186 0.0000303477 35.9992728498
|
||||||
|
187 0.0000292461 35.9993020960
|
||||||
|
188 0.0000271107 35.9993292067
|
||||||
|
189 0.0000264812 35.9993556879
|
||||||
|
190 0.0000261622 35.9993818501
|
||||||
|
191 0.0000258914 35.9994077414
|
||||||
|
192 0.0000248567 35.9994325981
|
||||||
|
193 0.0000237972 35.9994563953
|
||||||
|
194 0.0000237863 35.9994801816
|
||||||
|
195 0.0000235080 35.9995036896
|
||||||
|
196 0.0000231720 35.9995268616
|
||||||
|
197 0.0000220149 35.9995488765
|
||||||
|
198 0.0000215678 35.9995704443
|
||||||
|
199 0.0000211962 35.9995916405
|
||||||
|
200 0.0000203303 35.9996119708
|
||||||
|
201 0.0000199344 35.9996319052
|
||||||
|
202 0.0000194850 35.9996513902
|
||||||
|
203 0.0000190686 35.9996704588
|
||||||
|
204 0.0000189446 35.9996894034
|
||||||
|
205 0.0000175752 35.9997069786
|
||||||
|
206 0.0000167378 35.9997237164
|
||||||
|
207 0.0000164528 35.9997401692
|
||||||
|
208 0.0000163942 35.9997565634
|
||||||
|
209 0.0000155889 35.9997721522
|
||||||
|
210 0.0000149282 35.9997870805
|
||||||
|
211 0.0000147735 35.9998018540
|
||||||
|
212 0.0000140660 35.9998159200
|
||||||
|
213 0.0000136061 35.9998295261
|
||||||
|
214 0.0000126888 35.9998422150
|
||||||
|
215 0.0000124721 35.9998546871
|
||||||
|
216 0.0000123216 35.9998670086
|
||||||
|
217 0.0000114440 35.9998784526
|
||||||
|
218 0.0000113677 35.9998898203
|
||||||
|
219 0.0000112186 35.9999010389
|
||||||
|
220 0.0000102751 35.9999113140
|
||||||
|
221 0.0000094900 35.9999208040
|
||||||
|
222 0.0000094194 35.9999302234
|
||||||
|
223 0.0000092451 35.9999394686
|
||||||
|
224 0.0000085130 35.9999479815
|
||||||
|
225 0.0000079034 35.9999558850
|
||||||
|
226 0.0000079032 35.9999637881
|
||||||
|
227 0.0000069283 35.9999707165
|
||||||
|
228 0.0000066340 35.9999773504
|
||||||
|
229 0.0000054294 35.9999827798
|
||||||
|
230 0.0000041810 35.9999869608
|
||||||
|
231 0.0000037895 35.9999907503
|
||||||
|
232 0.0000033272 35.9999940775
|
||||||
|
233 0.0000029867 35.9999970641
|
||||||
|
234 0.0000029359 36.0000000000
|
||||||
|
======== ================ ================
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 3.844185 GB ] [ VIRT MEM : 8.876984 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 313.788967 s ] [ CPU TIME: 11799.249142 s ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 3.844185 GB ] [ VIRT MEM : 8.876984 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 313.790020 s ] [ CPU TIME: 11799.323469 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Saved determinants 1
|
||||||
|
Wall time: 0:05:19
|
||||||
|
|
||||||
4160
cyclopentadiene/cc-pvtz/cyclopentadiene.nofci.out
Normal file
4160
cyclopentadiene/cc-pvtz/cyclopentadiene.nofci.out
Normal file
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -4336,3 +4336,638 @@ Extrapolated energies
|
|||||||
|
|
||||||
* Number of unique beta determinants 1408673
|
* Number of unique beta determinants 1408673
|
||||||
* Number of unique alpha determinants 1429002
|
* Number of unique alpha determinants 1429002
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 13.618465 GB ] [ VIRT MEM : 21.090057 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 42965.732822 s ] [ CPU TIME: 3008552.820733 s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
|
Davidson Diagonalization
|
||||||
|
------------------------
|
||||||
|
|
||||||
|
* Number of states 1
|
||||||
|
* Number of states in diagonalization 4
|
||||||
|
* Number of determinants 20971520
|
||||||
|
* Number of threads for diagonalization 72
|
||||||
|
* Memory(Gb) 32.03411827608943
|
||||||
|
|
||||||
|
===== ================ =========== ===========
|
||||||
|
Iter Energy S^2 Residual
|
||||||
|
===== ================ =========== ===========
|
||||||
|
1 -225.4802523209 0.004527 0.509E-03
|
||||||
|
2 -225.4827143497 0.005493 0.252E-04
|
||||||
|
3 -225.4827576254 0.005539 0.595E-05
|
||||||
|
4 -225.4827643505 0.005569 0.156E-06
|
||||||
|
5 -225.4827648797 0.005576 0.263E-07
|
||||||
|
6 -225.4827649391 0.005577 0.543E-08
|
||||||
|
7 -225.4827649541 0.005578 0.118E-08
|
||||||
|
8 -225.4827649579 0.005579 0.233E-09
|
||||||
|
9 -225.4827649586 0.005579 0.449E-10
|
||||||
|
====== ================ =========== ===========
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 32.998127 GB ] [ VIRT MEM : 45.154526 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 64482.101402 s ] [ CPU TIME: 4503146.673605 s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 13.467018 GB ] [ VIRT MEM : 20.933315 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 64484.015457 s ] [ CPU TIME: 4503154.171736 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Energy of state 1 -225.4827649586250
|
||||||
|
* S^2 of state 1 0.5579368379505713E-02
|
||||||
|
* Saved determinants 20971520
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 12.906097 GB ] [ VIRT MEM : 18.105614 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 64735.770348 s ] [ CPU TIME: 4506251.003799 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 20959975
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 12.906097 GB ] [ VIRT MEM : 18.105614 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 64735.815728 s ] [ CPU TIME: 4506254.263597 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 20959975
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 638
|
||||||
|
* PT2 Energy denominator -225.4827649586250
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 16.462627 GB ] [ VIRT MEM : 21.664532 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 64751.624676 s ] [ CPU TIME: 4506936.095429 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 20959975
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 16.462627 GB ] [ VIRT MEM : 21.664532 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 64751.668359 s ] [ CPU TIME: 4506936.138946 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 20959975
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 638
|
||||||
|
* Number of tasks 22149582
|
||||||
|
* Number of fragmented tasks 26605
|
||||||
|
* Number of threads for PT2 72
|
||||||
|
* Memory (Gb) 20.17829210404307
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
3 -225.5941067728 0.472E-02 0.6463743271 0.0201605264 1874.0550
|
||||||
|
4 -225.5954335168 0.343E-02 0.6539344103 0.0204158861 2398.0326
|
||||||
|
5 -225.5950545443 0.262E-02 0.6524415038 0.0203369731 2778.3056
|
||||||
|
6 -225.5938827075 0.245E-02 0.6437236030 0.0201747658 3178.0307
|
||||||
|
7 -225.5939504778 0.205E-02 0.6438575046 0.0201942431 3677.7935
|
||||||
|
8 -225.5935608916 0.183E-02 0.6422303381 0.0200906133 3996.5174
|
||||||
|
9 -225.5937702806 0.164E-02 0.6436469521 0.0201229635 4485.9577
|
||||||
|
10 -225.5941756939 0.152E-02 0.6463870071 0.0201874630 4759.0585
|
||||||
|
11 -225.5939019145 0.140E-02 0.6445702281 0.0201491679 4875.7978
|
||||||
|
12 -225.5937455082 0.130E-02 0.6443437654 0.0201023595 5189.8493
|
||||||
|
13 -225.5935168941 0.122E-02 0.6430962387 0.0200602108 5429.3476
|
||||||
|
14 -225.5936057254 0.113E-02 0.6432475299 0.0200855979 5826.5325
|
||||||
|
15 -225.5932665223 0.111E-02 0.6408706446 0.0200375723 6138.8537
|
||||||
|
17 -225.5935864289 0.104E-02 0.6420280002 0.0201170132 6425.6418
|
||||||
|
18 -225.5937855864 0.100E-02 0.6429277023 0.0201596128 6556.2776
|
||||||
|
19 -225.5936904649 0.938E-03 0.6424046165 0.0201447381 7022.1455
|
||||||
|
20 -225.5936428567 0.891E-03 0.6422257039 0.0201352014 7366.1534
|
||||||
|
21 -225.5935862596 0.848E-03 0.6417361054 0.0201279564 7459.4149
|
||||||
|
22 -225.5935399753 0.839E-03 0.6420205231 0.0201049139 7734.1335
|
||||||
|
23 -225.5935069036 0.802E-03 0.6420844197 0.0200934507 7877.9786
|
||||||
|
24 -225.5934739463 0.768E-03 0.6422996211 0.0200762866 8202.5314
|
||||||
|
26 -225.5932979581 0.732E-03 0.6413847213 0.0200451465 8295.5107
|
||||||
|
27 -225.5931693804 0.702E-03 0.6406419703 0.0200237917 8805.3115
|
||||||
|
28 -225.5930067175 0.696E-03 0.6397521607 0.0199921654 9120.6845
|
||||||
|
29 -225.5930938546 0.677E-03 0.6402795253 0.0200060154 9413.0517
|
||||||
|
30 -225.5931622127 0.658E-03 0.6409711319 0.0200100856 9622.8618
|
||||||
|
31 -225.5929899807 0.659E-03 0.6398081778 0.0199832160 9651.3096
|
||||||
|
32 -225.5931808653 0.667E-03 0.6409158975 0.0200154492 10002.6887
|
||||||
|
33 -225.5933178350 0.678E-03 0.6414162508 0.0200483839 10310.3836
|
||||||
|
34 -225.5933760958 0.660E-03 0.6418480095 0.0200570671 10568.9819
|
||||||
|
35 -225.5933551086 0.641E-03 0.6417067980 0.0200537351 10618.2805
|
||||||
|
36 -225.5933307809 0.623E-03 0.6415066251 0.0200519855 10943.1701
|
||||||
|
37 -225.5933665031 0.607E-03 0.6417267285 0.0200558664 11132.1007
|
||||||
|
39 -225.5936211283 0.579E-03 0.6433425356 0.0200986649 11307.9860
|
||||||
|
40 -225.5935785108 0.566E-03 0.6429241405 0.0200949983 11381.9051
|
||||||
|
41 -225.5935844519 0.552E-03 0.6427420177 0.0201005722 11768.4325
|
||||||
|
42 -225.5936092875 0.519E-03 0.6427565760 0.0201092534 12115.3054
|
||||||
|
43 -225.5935095249 0.516E-03 0.6421345898 0.0200920709 12440.6249
|
||||||
|
45 -225.5934211707 0.499E-03 0.6417222605 0.0200729238 12609.2115
|
||||||
|
47 -225.5933442270 0.476E-03 0.6416383440 0.0200508258 12937.8946
|
||||||
|
48 -225.5933549153 0.466E-03 0.6418957802 0.0200467570 13046.0087
|
||||||
|
49 -225.5932760203 0.463E-03 0.6413964856 0.0200331211 13164.9396
|
||||||
|
50 -225.5932038906 0.455E-03 0.6407837383 0.0200276955 13399.7615
|
||||||
|
51 -225.5931988355 0.446E-03 0.6406636591 0.0200290868 13516.7116
|
||||||
|
52 -225.5932724743 0.444E-03 0.6411863624 0.0200395647 13693.9887
|
||||||
|
54 -225.5932616924 0.434E-03 0.6410884847 0.0200383979 13872.3546
|
||||||
|
55 -225.5932496793 0.426E-03 0.6408599761 0.0200412159 13987.5486
|
||||||
|
58 -225.5932446657 0.396E-03 0.6410385187 0.0200349763 14213.3886
|
||||||
|
59 -225.5931720574 0.396E-03 0.6404356263 0.0200267173 14257.8215
|
||||||
|
60 -225.5931291699 0.391E-03 0.6401104177 0.0200205746 14370.0079
|
||||||
|
61 -225.5930798934 0.388E-03 0.6398165211 0.0200117931 14470.0916
|
||||||
|
63 -225.5932206402 0.389E-03 0.6405652570 0.0200383870 14768.2722
|
||||||
|
64 -225.5932177847 0.382E-03 0.6404439452 0.0200404006 14811.3666
|
||||||
|
65 -225.5932577947 0.379E-03 0.6407905669 0.0200454165 14907.4765
|
||||||
|
67 -225.5932753168 0.370E-03 0.6407801084 0.0200508705 15027.6755
|
||||||
|
68 -225.5933202937 0.367E-03 0.6410335893 0.0200582489 15126.7585
|
||||||
|
69 -225.5934738159 0.356E-03 0.6420350998 0.0200823688 15271.0626
|
||||||
|
70 -225.5934777477 0.351E-03 0.6420510058 0.0200832374 15367.3011
|
||||||
|
71 -225.5934729875 0.346E-03 0.6419272229 0.0200852915 15540.1921
|
||||||
|
72 -225.5934489106 0.342E-03 0.6417428982 0.0200821188 15601.1165
|
||||||
|
73 -225.5935277979 0.347E-03 0.6422678815 0.0200941640 15605.4665
|
||||||
|
74 -225.5935063478 0.343E-03 0.6422690383 0.0200868599 15834.7822
|
||||||
|
75 -225.5934697942 0.340E-03 0.6421008010 0.0200792768 15874.1945
|
||||||
|
76 -225.5935246668 0.339E-03 0.6424644865 0.0200874208 15895.9506
|
||||||
|
77 -225.5935318544 0.335E-03 0.6424162437 0.0200915701 16184.3444
|
||||||
|
78 -225.5935506894 0.331E-03 0.6425386355 0.0200944303 16242.1773
|
||||||
|
79 -225.5935743254 0.328E-03 0.6428127215 0.0200954176 16286.5046
|
||||||
|
80 -225.5935396635 0.325E-03 0.6425392019 0.0200907174 16567.9788
|
||||||
|
81 -225.5935100635 0.323E-03 0.6423717866 0.0200856305 16681.9705
|
||||||
|
83 -225.5935467070 0.318E-03 0.6427420616 0.0200878683 16808.4085
|
||||||
|
84 -225.5935432739 0.315E-03 0.6426152398 0.0200903111 16858.7367
|
||||||
|
85 -225.5936424134 0.327E-03 0.6432849007 0.0201051275 16927.9465
|
||||||
|
86 -225.5937166538 0.332E-03 0.6436673806 0.0201194639 17164.3587
|
||||||
|
88 -225.5936387458 0.329E-03 0.6430705967 0.0201099478 17314.8307
|
||||||
|
89 -225.5936741448 0.327E-03 0.6432948666 0.0201155648 17383.0366
|
||||||
|
90 -225.5936365132 0.326E-03 0.6430207870 0.0201103751 17515.1206
|
||||||
|
91 -225.5936429531 0.322E-03 0.6431854795 0.0201084737 17644.1526
|
||||||
|
92 -225.5935681705 0.328E-03 0.6426077716 0.0200988755 17678.9327
|
||||||
|
93 -225.5935878129 0.325E-03 0.6427294872 0.0201017707 17763.1975
|
||||||
|
94 -225.5935450503 0.324E-03 0.6424481762 0.0200949764 17890.7545
|
||||||
|
95 -225.5935369342 0.321E-03 0.6424665076 0.0200919984 18016.1075
|
||||||
|
97 -225.5935992109 0.319E-03 0.6428394619 0.0201022817 18059.7946
|
||||||
|
98 -225.5936668184 0.323E-03 0.6432726468 0.0201129702 18331.9185
|
||||||
|
101 -225.5935951185 0.317E-03 0.6427296281 0.0201031526 18335.2215
|
||||||
|
103 -225.5935663080 0.311E-03 0.6425121035 0.0200993512 18562.1495
|
||||||
|
104 -225.5935331035 0.310E-03 0.6422643653 0.0200946338 18619.1365
|
||||||
|
105 -225.5934677874 0.309E-03 0.6419149371 0.0200819323 18816.1506
|
||||||
|
106 -225.5934627130 0.306E-03 0.6418788317 0.0200810359 18998.5316
|
||||||
|
110 -225.5934618078 0.296E-03 0.6418388891 0.0200813735 19084.1317
|
||||||
|
111 -225.5934829629 0.294E-03 0.6420731865 0.0200825175 19233.6476
|
||||||
|
112 -225.5934993492 0.292E-03 0.6422035564 0.0200848057 19536.9586
|
||||||
|
114 -225.5935480463 0.289E-03 0.6424529543 0.0200944226 19547.8238
|
||||||
|
115 -225.5935316684 0.292E-03 0.6423941267 0.0200906012 19607.8716
|
||||||
|
116 -225.5935341124 0.289E-03 0.6423486606 0.0200931909 19747.4015
|
||||||
|
118 -225.5935109030 0.286E-03 0.6421581239 0.0200906344 19882.3836
|
||||||
|
119 -225.5935596561 0.288E-03 0.6423982659 0.0201005426 19970.8747
|
||||||
|
120 -225.5935737966 0.286E-03 0.6425013992 0.0201020415 20039.9186
|
||||||
|
121 -225.5935372218 0.286E-03 0.6423100771 0.0200950759 20215.5094
|
||||||
|
123 -225.5935252953 0.282E-03 0.6422583789 0.0200927571 20362.7571
|
||||||
|
124 -225.5934952150 0.281E-03 0.6420742931 0.0200878544 20604.6615
|
||||||
|
126 -225.5934911389 0.279E-03 0.6419498386 0.0200896613 20740.0044
|
||||||
|
127 -225.5934338425 0.279E-03 0.6415948289 0.0200800748 20822.2394
|
||||||
|
128 -225.5934431228 0.277E-03 0.6416631709 0.0200813715 21053.5401
|
||||||
|
131 -225.5934516283 0.272E-03 0.6417086144 0.0200825062 21242.9083
|
||||||
|
132 -225.5934684418 0.270E-03 0.6417869937 0.0200855783 21348.3606
|
||||||
|
134 -225.5934612896 0.267E-03 0.6416391633 0.0200868258 21399.5916
|
||||||
|
136 -225.5934014588 0.267E-03 0.6413874564 0.0200729265 21442.5375
|
||||||
|
137 -225.5933738639 0.266E-03 0.6411924884 0.0200689470 21710.2696
|
||||||
|
138 -225.5933359508 0.267E-03 0.6409138683 0.0200640757 21817.8665
|
||||||
|
139 -225.5933545900 0.266E-03 0.6410483937 0.0200664785 21972.4745
|
||||||
|
143 -225.5933389870 0.260E-03 0.6410358939 0.0200620120 22295.6094
|
||||||
|
144 -225.5933640440 0.260E-03 0.6412532622 0.0200646363 22338.2677
|
||||||
|
147 -225.5934005981 0.252E-03 0.6415733350 0.0200684351 22417.1071
|
||||||
|
148 -225.5933875278 0.251E-03 0.6414972010 0.0200661942 22594.6958
|
||||||
|
150 -225.5934125415 0.250E-03 0.6418071015 0.0200665235 22737.6398
|
||||||
|
152 -225.5934517651 0.249E-03 0.6421448173 0.0200706265 22868.9577
|
||||||
|
153 -225.5934489180 0.247E-03 0.6421514233 0.0200695641 22935.7715
|
||||||
|
154 -225.5934280970 0.247E-03 0.6420142971 0.0200664383 23039.9905
|
||||||
|
155 -225.5933828490 0.236E-03 0.6416995715 0.0200599293 23169.5286
|
||||||
|
156 -225.5933563357 0.236E-03 0.6415271075 0.0200553981 23256.2546
|
||||||
|
157 -225.5933566364 0.235E-03 0.6415518579 0.0200549527 23342.4146
|
||||||
|
158 -225.5933666007 0.234E-03 0.6416013256 0.0200567582 23552.4585
|
||||||
|
160 -225.5933240549 0.233E-03 0.6413320856 0.0200496869 23838.2584
|
||||||
|
164 -225.5934100993 0.233E-03 0.6418934982 0.0200632264 23891.3636
|
||||||
|
165 -225.5934112419 0.232E-03 0.6419455849 0.0200624377 23988.7861
|
||||||
|
167 -225.5934317965 0.231E-03 0.6420322792 0.0200668937 24127.9592
|
||||||
|
169 -225.5934495338 0.228E-03 0.6421786702 0.0200692259 24192.6276
|
||||||
|
170 -225.5934400802 0.227E-03 0.6421298626 0.0200674352 24285.9725
|
||||||
|
171 -225.5934598161 0.226E-03 0.6422419560 0.0200709194 24360.2326
|
||||||
|
172 -225.5934464856 0.225E-03 0.6421617301 0.0200685966 24459.7568
|
||||||
|
174 -225.5934579888 0.223E-03 0.6422851819 0.0200693702 24558.3546
|
||||||
|
175 -225.5934704987 0.222E-03 0.6423889891 0.0200707893 24646.1867
|
||||||
|
176 -225.5934869950 0.222E-03 0.6424691774 0.0200741855 24686.4724
|
||||||
|
177 -225.5935135690 0.222E-03 0.6426352466 0.0200784485 24769.4145
|
||||||
|
179 -225.5935492190 0.221E-03 0.6428159160 0.0200855856 24795.9945
|
||||||
|
180 -225.5935419338 0.217E-03 0.6427894000 0.0200831566 24854.7500
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 19.585117 GB ] [ VIRT MEM : 24.778156 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 89688.145369 s ] [ CPU TIME: 6286846.196656 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 20959975
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 19.585117 GB ] [ VIRT MEM : 24.778156 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 89688.189855 s ] [ CPU TIME: 6286846.240348 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 20959975
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 638
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
* Correlation ratio 0.8563552762351927
|
||||||
|
|
||||||
|
Summary at N_det = 20971520
|
||||||
|
-----------------------------------
|
||||||
|
|
||||||
|
# ============ =============================
|
||||||
|
State 1
|
||||||
|
# ============ =============================
|
||||||
|
# E -225.48276496
|
||||||
|
# PT2 -0.11077698 0.00021686
|
||||||
|
# rPT2 -0.10859602 0.00021259
|
||||||
|
#
|
||||||
|
# E+PT2 -225.59354193 0.00021686
|
||||||
|
# E+rPT2 -225.59136098 0.00021259
|
||||||
|
# ============ =============================
|
||||||
|
|
||||||
|
N_det = 20971520
|
||||||
|
N_states = 1
|
||||||
|
|
||||||
|
* State 1
|
||||||
|
< S^2 > = 5.579368379505713E-003
|
||||||
|
E = -225.482764958625
|
||||||
|
Variance = 0.642789399991603
|
||||||
|
PT norm = 0.141715054219292
|
||||||
|
PT2 = -0.110776975212957
|
||||||
|
rPT2 = -0.108596024252583
|
||||||
|
E+PT2 = -225.593541933838 +/- 2.168576682728453E-004
|
||||||
|
E+rPT2 = -225.591360982878 +/- 2.125882256474716E-004
|
||||||
|
|
||||||
|
-----
|
||||||
|
Energy components
|
||||||
|
=================
|
||||||
|
|
||||||
|
State 1
|
||||||
|
---------
|
||||||
|
|
||||||
|
Vnn = 163.504349721064
|
||||||
|
Ven = -853.075415859961
|
||||||
|
Vee = 238.867089073842
|
||||||
|
Vecp = 0.000000000000000E+000
|
||||||
|
T = 225.221212106430
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Extrapolated energies
|
||||||
|
------------------------
|
||||||
|
|
||||||
|
|
||||||
|
State 1
|
||||||
|
|
||||||
|
=========== ===================
|
||||||
|
minimum PT2 Extrapolated energy
|
||||||
|
=========== ===================
|
||||||
|
-0.1106 -225.62090289
|
||||||
|
-0.1122 -225.61372942
|
||||||
|
-0.1140 -225.60277474
|
||||||
|
-0.1155 -225.59813103
|
||||||
|
-0.1178 -225.60637159
|
||||||
|
-0.1245 -225.61508819
|
||||||
|
-0.1410 -225.61567763
|
||||||
|
=========== ===================
|
||||||
|
|
||||||
|
* Number of unique beta determinants 2181055
|
||||||
|
* Number of unique alpha determinants 2188324
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 24.103516 GB ] [ VIRT MEM : 32.671059 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 99147.457599 s ] [ CPU TIME: 6937225.224731 s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
|
Davidson Diagonalization
|
||||||
|
------------------------
|
||||||
|
|
||||||
|
* Number of states 1
|
||||||
|
* Number of states in diagonalization 4
|
||||||
|
* Number of determinants 41943040
|
||||||
|
* Number of threads for diagonalization 72
|
||||||
|
* Memory(Gb) 62.08977331593633
|
||||||
|
|
||||||
|
===== ================ =========== ===========
|
||||||
|
Iter Energy S^2 Residual
|
||||||
|
===== ================ =========== ===========
|
||||||
|
1 -225.4827649593 0.005579 0.898E-03
|
||||||
|
2 -225.4871059888 0.007125 0.682E-04
|
||||||
|
3 -225.4871985998 0.007204 0.118E-04
|
||||||
|
4 -225.4872146865 0.007261 0.364E-06
|
||||||
|
5 -225.4872159174 0.007269 0.814E-07
|
||||||
|
6 -225.4872160848 0.007268 0.136E-07
|
||||||
|
7 -225.4872161271 0.007267 0.290E-08
|
||||||
|
8 -225.4872161363 0.007268 0.597E-09
|
||||||
|
9 -225.4872161383 0.007267 0.138E-09
|
||||||
|
10 -225.4872161387 0.007268 0.228E-10
|
||||||
|
====== ================ =========== ===========
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 64.682827 GB ] [ VIRT MEM : 80.719391 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 194644.451344 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 23.745552 GB ] [ VIRT MEM : 32.279430 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 194648.401799 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Energy of state 1 -225.4872161386884
|
||||||
|
* S^2 of state 1 0.7267544011466382E-02
|
||||||
|
* Saved determinants 41943040
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 22.553288 GB ] [ VIRT MEM : 27.771984 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 195152.343620 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 41920989
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 22.553288 GB ] [ VIRT MEM : 27.771984 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 195152.438333 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 41920989
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 638
|
||||||
|
* PT2 Energy denominator -225.4872161386884
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 30.054119 GB ] [ VIRT MEM : 35.276718 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 195189.775420 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 41920989
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 30.054119 GB ] [ VIRT MEM : 35.276718 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 195189.868106 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 41920989
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 638
|
||||||
|
* Number of tasks 43113684
|
||||||
|
* Number of fragmented tasks 26938
|
||||||
|
* Number of threads for PT2 72
|
||||||
|
* Memory (Gb) 22.30847632151097
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
3 -225.5926092902 0.115E-02 0.6208578529 0.0188348384 3504.4637
|
||||||
|
4 -225.5935244969 0.112E-02 0.6239249526 0.0190538155 4320.1982
|
||||||
|
5 -225.5937749899 0.886E-03 0.6259651805 0.0191006814 5178.1823
|
||||||
|
6 -225.5945585180 0.109E-02 0.6304444479 0.0192405893 6032.2378
|
||||||
|
7 -225.5942631664 0.964E-03 0.6275421793 0.0192193546 6809.6395
|
||||||
|
8 -225.5937388864 0.100E-02 0.6256349774 0.0190981637 7652.0005
|
||||||
|
9 -225.5934363544 0.925E-03 0.6226959636 0.0190804671 8487.2164
|
||||||
|
10 -225.5929263914 0.977E-03 0.6181812295 0.0190394198 8714.6617
|
||||||
|
11 -225.5934526826 0.103E-02 0.6213196448 0.0191270842 9040.0280
|
||||||
|
12 -225.5936122361 0.974E-03 0.6216263308 0.0191722133 9672.9074
|
||||||
|
13 -225.5935125586 0.900E-03 0.6219594010 0.0191310174 10234.9184
|
||||||
|
14 -225.5938663862 0.906E-03 0.6236255700 0.0192061403 10817.1756
|
||||||
|
15 -225.5939194231 0.828E-03 0.6236514421 0.0192219485 11347.0104
|
||||||
|
16 -225.5936232619 0.830E-03 0.6211992330 0.0191907758 11614.9065
|
||||||
|
17 -225.5935175600 0.786E-03 0.6203318892 0.0191775800 11639.9408
|
||||||
|
18 -225.5936696730 0.757E-03 0.6216073957 0.0191958060 12156.3677
|
||||||
|
19 -225.5936264214 0.723E-03 0.6214131970 0.0191827560 12871.3734
|
||||||
|
20 -225.5937316049 0.694E-03 0.6223675693 0.0191930136 13554.7577
|
||||||
|
21 -225.5938262367 0.667E-03 0.6230003358 0.0192083809 13865.3565
|
||||||
|
22 -225.5936597040 0.647E-03 0.6217311153 0.0191887965 14099.3178
|
||||||
|
23 -225.5934761446 0.645E-03 0.6203375788 0.0191667289 14425.2016
|
||||||
|
24 -225.5933934874 0.623E-03 0.6199706704 0.0191454346 14899.3901
|
||||||
|
25 -225.5933674613 0.598E-03 0.6199805055 0.0191394072 15292.6745
|
||||||
|
26 -225.5933595828 0.574E-03 0.6206224565 0.0191201824 15428.5855
|
||||||
|
27 -225.5931663123 0.599E-03 0.6190868407 0.0190997214 16085.2574
|
||||||
|
28 -225.5932986146 0.592E-03 0.6202592136 0.0191125466 16758.1897
|
||||||
|
29 -225.5932795586 0.572E-03 0.6198417658 0.0191157073 17366.7124
|
||||||
|
30 -225.5936851574 0.687E-03 0.6218919632 0.0191940744 17928.8921
|
||||||
|
31 -225.5935870520 0.672E-03 0.6217092893 0.0191656576 18181.8075
|
||||||
|
32 -225.5935915380 0.648E-03 0.6213772881 0.0191768189 18761.1516
|
||||||
|
33 -225.5935134940 0.632E-03 0.6212939454 0.0191538466 19106.1083
|
||||||
|
34 -225.5934428278 0.618E-03 0.6208305679 0.0191415299 19683.6394
|
||||||
|
35 -225.5935737614 0.614E-03 0.6215117725 0.0191649045 20057.5065
|
||||||
|
36 -225.5936309557 0.599E-03 0.6219419780 0.0191710830 20341.6657
|
||||||
|
37 -225.5936950136 0.577E-03 0.6224661821 0.0191783627 20605.2995
|
||||||
|
38 -225.5936410525 0.565E-03 0.6222107815 0.0191688177 20777.7335
|
||||||
|
39 -225.5936652381 0.550E-03 0.6223518625 0.0191729962 21098.7405
|
||||||
|
40 -225.5937842281 0.549E-03 0.6230031585 0.0191949405 21425.2684
|
||||||
|
41 -225.5937195223 0.540E-03 0.6225059602 0.0191875418 21998.4106
|
||||||
|
42 -225.5936898628 0.528E-03 0.6223658712 0.0191805967 22546.4401
|
||||||
|
43 -225.5938597925 0.540E-03 0.6233400234 0.0192094871 23166.7315
|
||||||
|
44 -225.5938463857 0.528E-03 0.6231586404 0.0192089632 23253.7765
|
||||||
|
45 -225.5938039558 0.517E-03 0.6228098533 0.0192048637 23549.5927
|
||||||
|
46 -225.5936558797 0.527E-03 0.6219529836 0.0191768487 23759.6845
|
||||||
|
47 -225.5937501304 0.525E-03 0.6226086041 0.0191908091 24183.1088
|
||||||
|
48 -225.5939399540 0.548E-03 0.6234837965 0.0192305242 24471.8595
|
||||||
|
49 -225.5938482956 0.545E-03 0.6228120288 0.0192189455 24737.2395
|
||||||
|
50 -225.5939338951 0.541E-03 0.6234008802 0.0192314840 25100.3566
|
||||||
|
51 -225.5939601146 0.530E-03 0.6235196040 0.0192378539 25387.8285
|
||||||
|
52 -225.5939124039 0.525E-03 0.6233154803 0.0192268359 25639.8919
|
||||||
|
53 -225.5938636516 0.518E-03 0.6228982883 0.0192228477 25794.6015
|
||||||
|
54 -225.5938124617 0.510E-03 0.6225128216 0.0192152305 26187.9525
|
||||||
|
55 -225.5937556898 0.504E-03 0.6221766651 0.0192058627 26403.3365
|
||||||
|
56 -225.5937877588 0.496E-03 0.6225605103 0.0192065977 26553.2456
|
||||||
|
57 -225.5937921714 0.487E-03 0.6225479649 0.0192077861 26591.7586
|
||||||
|
58 -225.5938344891 0.481E-03 0.6227509615 0.0192152369 26901.4355
|
||||||
|
59 -225.5937875795 0.475E-03 0.6224003022 0.0192090901 27060.3676
|
||||||
|
60 -225.5938506790 0.471E-03 0.6227559966 0.0192201383 27120.4457
|
||||||
|
61 -225.5939237905 0.454E-03 0.6232405412 0.0192309931 27443.5374
|
||||||
|
62 -225.5939189246 0.446E-03 0.6231435616 0.0192315883 27690.4416
|
||||||
|
63 -225.5939035224 0.439E-03 0.6230774831 0.0192284351 28077.2799
|
||||||
|
64 -225.5939866274 0.440E-03 0.6233777468 0.0192485550 28220.4625
|
||||||
|
65 -225.5939793713 0.434E-03 0.6235599762 0.0192410543 28294.3368
|
||||||
|
67 -225.5940575527 0.425E-03 0.6239132274 0.0192572667 28741.0306
|
||||||
|
69 -225.5940359869 0.423E-03 0.6237470104 0.0192551848 28993.0324
|
||||||
|
70 -225.5940641141 0.418E-03 0.6240240239 0.0192569901 29212.0396
|
||||||
|
71 -225.5939712384 0.422E-03 0.6234497311 0.0192419145 29464.4194
|
||||||
|
72 -225.5940018138 0.417E-03 0.6236632486 0.0192463435 29618.1703
|
||||||
|
73 -225.5939760329 0.412E-03 0.6235069993 0.0192418639 29627.9096
|
||||||
|
74 -225.5939190682 0.411E-03 0.6231075099 0.0192333848 30088.3272
|
||||||
|
75 -225.5939002921 0.405E-03 0.6231093054 0.0192269739 30461.8176
|
||||||
|
77 -225.5938400067 0.397E-03 0.6225955681 0.0192210292 30895.4285
|
||||||
|
78 -225.5938055595 0.393E-03 0.6223017740 0.0192169789 31087.2809
|
||||||
|
79 -225.5937461898 0.393E-03 0.6219547550 0.0192069618 31252.1916
|
||||||
|
80 -225.5937363210 0.388E-03 0.6219199942 0.0192045284 31574.7555
|
||||||
|
81 -225.5937217697 0.383E-03 0.6218654815 0.0192013738 32007.6778
|
||||||
|
83 -225.5936599486 0.371E-03 0.6216873414 0.0191862909 32133.6805
|
||||||
|
84 -225.5936371606 0.367E-03 0.6214900410 0.0191837786 32305.8296
|
||||||
|
85 -225.5936236631 0.363E-03 0.6214136280 0.0191814250 32385.4999
|
||||||
|
86 -225.5935618247 0.364E-03 0.6209287801 0.0191736859 32612.2938
|
||||||
|
87 -225.5935129957 0.363E-03 0.6204425708 0.0191700975 32939.4950
|
||||||
|
88 -225.5935285445 0.360E-03 0.6206183727 0.0191709588 33067.8209
|
||||||
|
89 -225.5934966111 0.357E-03 0.6204170149 0.0191655943 33158.6215
|
||||||
|
90 -225.5934510250 0.356E-03 0.6200810149 0.0191592658 33519.4090
|
||||||
|
91 -225.5934414086 0.352E-03 0.6200304605 0.0191579255 33652.2225
|
||||||
|
92 -225.5934645766 0.349E-03 0.6202236408 0.0191599827 33827.0725
|
||||||
|
93 -225.5934496533 0.342E-03 0.6200529639 0.0191598776 33970.9055
|
||||||
|
94 -225.5934616546 0.338E-03 0.6201554685 0.0191618254 34201.0046
|
||||||
|
96 -225.5934599816 0.332E-03 0.6201091671 0.0191615948 34384.5845
|
||||||
|
97 -225.5934829714 0.329E-03 0.6202921086 0.0191646176 34613.7280
|
||||||
|
98 -225.5934429128 0.328E-03 0.6199684591 0.0191603578 34770.5933
|
||||||
|
100 -225.5934852407 0.323E-03 0.6202608824 0.0191660996 34849.5285
|
||||||
|
101 -225.5934840318 0.320E-03 0.6202111166 0.0191671498 35145.8807
|
||||||
|
103 -225.5934556730 0.315E-03 0.6199434426 0.0191662701 35367.2215
|
||||||
|
104 -225.5934698836 0.312E-03 0.6201070991 0.0191667498 35739.0968
|
||||||
|
105 -225.5934636035 0.309E-03 0.6201325209 0.0191640874 35943.2405
|
||||||
|
106 -225.5934010385 0.312E-03 0.6196523433 0.0191562053 36138.0575
|
||||||
|
108 -225.5934795483 0.311E-03 0.6200775002 0.0191707212 36347.6155
|
||||||
|
110 -225.5933918486 0.312E-03 0.6194877938 0.0191572135 36489.9237
|
||||||
|
111 -225.5933723138 0.310E-03 0.6194186106 0.0191528686 36710.9195
|
||||||
|
112 -225.5934443897 0.298E-03 0.6198021515 0.0191660239 37091.8174
|
||||||
|
114 -225.5934889662 0.295E-03 0.6199686323 0.0191765728 37285.9065
|
||||||
|
115 -225.5934888449 0.293E-03 0.6199360172 0.0191768749 37408.6125
|
||||||
|
116 -225.5934826656 0.290E-03 0.6199582636 0.0191747262 37666.5204
|
||||||
|
117 -225.5935006795 0.288E-03 0.6200055951 0.0191793813 37712.9196
|
||||||
|
119 -225.5934857766 0.284E-03 0.6200565046 0.0191735390 37890.1726
|
||||||
|
120 -225.5935212046 0.284E-03 0.6202811879 0.0191791355 38078.4565
|
||||||
|
121 -225.5934951676 0.283E-03 0.6201027474 0.0191750928 38245.7419
|
||||||
|
122 -225.5934705773 0.282E-03 0.6198745418 0.0191731557 38306.6037
|
||||||
|
123 -225.5934395558 0.281E-03 0.6196851905 0.0191678277 38634.0262
|
||||||
|
124 -225.5934515368 0.279E-03 0.6198036474 0.0191688109 38926.3806
|
||||||
|
125 -225.5933882866 0.273E-03 0.6194057990 0.0191592339 39177.8116
|
||||||
|
126 -225.5934206123 0.272E-03 0.6195532254 0.0191663658 39460.9984
|
||||||
|
127 -225.5933923746 0.272E-03 0.6193979003 0.0191612504 39732.5805
|
||||||
|
128 -225.5933998244 0.270E-03 0.6195208147 0.0191605094 39769.6750
|
||||||
|
129 -225.5933823941 0.268E-03 0.6193002586 0.0191608831 40055.1210
|
||||||
|
131 -225.5933415567 0.270E-03 0.6189684771 0.0191561443 40113.1004
|
||||||
|
132 -225.5933642903 0.269E-03 0.6190596771 0.0191610428 40277.6769
|
||||||
|
133 -225.5933409858 0.268E-03 0.6188740749 0.0191582377 40367.6941
|
||||||
|
134 -225.5933294842 0.266E-03 0.6188880961 0.0191548487 40420.6114
|
||||||
|
135 -225.5933494975 0.265E-03 0.6190064967 0.0191581193 40585.0047
|
||||||
|
136 -225.5933812568 0.265E-03 0.6192358367 0.0191629410 40687.5826
|
||||||
|
137 -225.5933489871 0.262E-03 0.6189809264 0.0191591984 41004.0048
|
||||||
|
138 -225.5933742000 0.262E-03 0.6191353120 0.0191631763 41258.2265
|
||||||
|
139 -225.5933667306 0.260E-03 0.6190759911 0.0191618653 41538.7299
|
||||||
|
140 -225.5933750757 0.258E-03 0.6191284805 0.0191629491 41541.0795
|
||||||
|
142 -225.5934098656 0.259E-03 0.6193824815 0.0191680770 41671.0117
|
||||||
|
143 -225.5934051197 0.257E-03 0.6193576934 0.0191672474 41930.3225
|
||||||
|
144 -225.5934016210 0.255E-03 0.6193267480 0.0191671377 42163.3608
|
||||||
|
145 -225.5933978317 0.253E-03 0.6192663069 0.0191674808 42410.4595
|
||||||
|
147 -225.5934265781 0.252E-03 0.6194319132 0.0191728416 42504.0306
|
||||||
|
148 -225.5933795329 0.255E-03 0.6190860741 0.0191664442 42800.0847
|
||||||
|
149 -225.5933840539 0.249E-03 0.6190805428 0.0191675782 42836.7185
|
||||||
|
150 -225.5933574690 0.248E-03 0.6189012041 0.0191633224 43050.3429
|
||||||
|
152 -225.5933448944 0.245E-03 0.6188351435 0.0191612277 43285.7402
|
||||||
|
153 -225.5933623996 0.244E-03 0.6189066600 0.0191646262 43521.9865
|
||||||
|
154 -225.5933667611 0.243E-03 0.6189223864 0.0191659901 43681.9229
|
||||||
|
155 -225.5933789763 0.242E-03 0.6189795032 0.0191686363 43959.7387
|
||||||
|
156 -225.5934013553 0.241E-03 0.6191592733 0.0191711205 44059.5014
|
||||||
|
157 -225.5934173470 0.240E-03 0.6192740122 0.0191733860 44238.1200
|
||||||
|
158 -225.5934094050 0.239E-03 0.6192159558 0.0191721198 44315.1666
|
||||||
|
159 -225.5934393893 0.235E-03 0.6193427449 0.0191790318 44518.4578
|
||||||
|
160 -225.5934275875 0.234E-03 0.6192936720 0.0191765106 44721.6806
|
||||||
|
161 -225.5934431172 0.233E-03 0.6193706688 0.0191795825 44970.3526
|
||||||
|
163 -225.5934185876 0.231E-03 0.6192160639 0.0191752280 45108.7185
|
||||||
|
164 -225.5934318211 0.230E-03 0.6193182259 0.0191767951 45209.5285
|
||||||
|
165 -225.5934237056 0.229E-03 0.6192675321 0.0191757451 45326.7795
|
||||||
|
166 -225.5934383089 0.228E-03 0.6193856752 0.0191776516 45430.7097
|
||||||
|
167 -225.5934362565 0.227E-03 0.6193709888 0.0191777037 45625.2654
|
||||||
|
168 -225.5934403140 0.225E-03 0.6194281355 0.0191773229 45627.3665
|
||||||
|
169 -225.5934406782 0.224E-03 0.6194747174 0.0191762976 45873.4415
|
||||||
|
170 -225.5934483704 0.223E-03 0.6195530244 0.0191767856 46033.9195
|
||||||
|
171 -225.5934149852 0.222E-03 0.6193903386 0.0191709241 46220.3486
|
||||||
|
172 -225.5934230702 0.220E-03 0.6194703524 0.0191715753 46397.3035
|
||||||
|
173 -225.5934111544 0.219E-03 0.6193837298 0.0191697663 46427.9451
|
||||||
|
174 -225.5934212572 0.218E-03 0.6194216064 0.0191720188 46566.6338
|
||||||
|
175 -225.5934245652 0.217E-03 0.6194943838 0.0191713135 46727.0625
|
||||||
|
176 -225.5934298815 0.216E-03 0.6195318560 0.0191719374 46844.2296
|
||||||
|
177 -225.5934474771 0.216E-03 0.6196941889 0.0191735419 46999.8082
|
||||||
|
179 -225.5934341019 0.213E-03 0.6196395079 0.0191708833 47064.8825
|
||||||
|
180 -225.5934358836 0.207E-03 0.6197290838 0.0191687933 47118.4847
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 37.305134 GB ] [ VIRT MEM : 51.388042 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 242580.387669 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 41920989
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 37.305134 GB ] [ VIRT MEM : 51.388042 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 242580.480167 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 41920989
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 638
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
* Correlation ratio 0.8621551308505244
|
||||||
|
|
||||||
|
Summary at N_det = 41943040
|
||||||
|
-----------------------------------
|
||||||
|
|
||||||
|
# ============ =============================
|
||||||
|
State 1
|
||||||
|
# ============ =============================
|
||||||
|
# E -225.48721614
|
||||||
|
# PT2 -0.10621974 0.00020692
|
||||||
|
# rPT2 -0.10422194 0.00020302
|
||||||
|
#
|
||||||
|
# E+PT2 -225.59343588 0.00020692
|
||||||
|
# E+rPT2 -225.59143807 0.00020302
|
||||||
|
# ============ =============================
|
||||||
|
|
||||||
|
N_det = 41943040
|
||||||
|
N_states = 1
|
||||||
|
|
||||||
|
* State 1
|
||||||
|
< S^2 > = 7.267544011466382E-003
|
||||||
|
E = -225.487216138688
|
||||||
|
Variance = 0.619729083793786
|
||||||
|
PT norm = 0.138451411329078
|
||||||
|
PT2 = -0.106219744889975
|
||||||
|
rPT2 = -0.104221936138906
|
||||||
|
E+PT2 = -225.593435883578 +/- 2.069153251632630E-004
|
||||||
|
E+rPT2 = -225.591438074827 +/- 2.030236075944647E-004
|
||||||
|
|
||||||
|
-----
|
||||||
|
Energy components
|
||||||
|
=================
|
||||||
|
|
||||||
|
State 1
|
||||||
|
---------
|
||||||
|
|
||||||
|
Vnn = 163.504349721064
|
||||||
|
Ven = -853.076852577173
|
||||||
|
Vee = 238.855711513360
|
||||||
|
Vecp = 0.000000000000000E+000
|
||||||
|
T = 225.229575204061
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Extrapolated energies
|
||||||
|
------------------------
|
||||||
|
|
||||||
|
|
||||||
|
State 1
|
||||||
|
|
||||||
|
=========== ===================
|
||||||
|
minimum PT2 Extrapolated energy
|
||||||
|
=========== ===================
|
||||||
|
-0.1086 -225.59327495
|
||||||
|
-0.1106 -225.60022608
|
||||||
|
-0.1122 -225.60229971
|
||||||
|
-0.1140 -225.60022677
|
||||||
|
-0.1155 -225.59844466
|
||||||
|
-0.1178 -225.60303657
|
||||||
|
-0.1245 -225.61058798
|
||||||
|
=========== ===================
|
||||||
|
|
||||||
|
* Number of unique beta determinants 3205609
|
||||||
|
* Number of unique alpha determinants 3187483
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 45.044914 GB ] [ VIRT MEM : 54.890980 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 281892.531495 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
|
Davidson Diagonalization
|
||||||
|
------------------------
|
||||||
|
|
||||||
|
* Number of states 1
|
||||||
|
* Number of states in diagonalization 4
|
||||||
|
* Number of determinants 83886080
|
||||||
|
* Number of threads for diagonalization 72
|
||||||
|
* Memory(Gb) 120.7199910953641
|
||||||
|
|
||||||
|
===== ================ =========== ===========
|
||||||
|
Iter Energy S^2 Residual
|
||||||
|
===== ================ =========== ===========
|
||||||
|
1 -225.4872161388 0.007268 0.178E-02
|
||||||
|
2 -225.4956731083 0.009608 0.237E-03
|
||||||
|
3 -225.4959329226 0.009781 0.279E-04
|
||||||
|
4 -225.4959807234 0.009917 0.134E-05
|
||||||
|
|||||||
File diff suppressed because it is too large
Load Diff
@ -3678,3 +3678,526 @@ Davidson Diagonalization
|
|||||||
Iter Energy S^2 Residual
|
Iter Energy S^2 Residual
|
||||||
===== ================ =========== ===========
|
===== ================ =========== ===========
|
||||||
1 -225.6362854183 0.001358 0.115E-02
|
1 -225.6362854183 0.001358 0.115E-02
|
||||||
|
2 -225.6431548438 0.001440 0.811E-04
|
||||||
|
3 -225.6432589465 0.001461 0.931E-05
|
||||||
|
4 -225.6432801721 0.001517 0.278E-05
|
||||||
|
5 -225.6432843223 0.001529 0.136E-06
|
||||||
|
6 -225.6432845704 0.001528 0.833E-08
|
||||||
|
7 -225.6432845922 0.001526 0.405E-09
|
||||||
|
8 -225.6432845932 0.001526 0.220E-10
|
||||||
|
====== ================ =========== ===========
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 22.301079 GB ] [ VIRT MEM : 27.428501 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 125034.424143 s ] [ CPU TIME: 8702247.647536 s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 17.691833 GB ] [ VIRT MEM : 21.410908 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 125034.937174 s ] [ CPU TIME: 8702254.250004 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Energy of state 1 -225.6432845931686
|
||||||
|
* S^2 of state 1 0.1526496152807629E-02
|
||||||
|
* Saved determinants 5242880
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 16.012989 GB ] [ VIRT MEM : 19.488235 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 125134.065439 s ] [ CPU TIME: 8703653.943516 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 5242848
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 16.012989 GB ] [ VIRT MEM : 19.488235 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 125134.077690 s ] [ CPU TIME: 8703654.823595 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 5242848
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 525
|
||||||
|
* PT2 Energy denominator -225.6432845931686
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 17.526997 GB ] [ VIRT MEM : 21.004673 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 125138.705289 s ] [ CPU TIME: 8703839.575913 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 5242848
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 17.526997 GB ] [ VIRT MEM : 21.004673 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 125138.717052 s ] [ CPU TIME: 8703839.587593 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 5242848
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 525
|
||||||
|
* Number of tasks 10890421
|
||||||
|
* Number of fragmented tasks 161314
|
||||||
|
* Number of threads for PT2 72
|
||||||
|
* Memory (Gb) 102.1371912097931
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
3 -225.7836246145 0.119E-02 1.0588117933 0.0217142488 5576.1026
|
||||||
|
4 -225.7849192352 0.163E-02 1.0689374579 0.0219128426 6976.6515
|
||||||
|
6 -225.7863210348 0.141E-02 1.0847918155 0.0220233539 7714.7219
|
||||||
|
8 -225.7857721971 0.130E-02 1.0784875710 0.0219348918 8377.3726
|
||||||
|
9 -225.7855406963 0.119E-02 1.0788015588 0.0218960908 10774.7698
|
||||||
|
10 -225.7851565963 0.113E-02 1.0765942107 0.0218241867 11924.5325
|
||||||
|
13 -225.7851151773 0.104E-02 1.0821389961 0.0217827551 13752.5857
|
||||||
|
18 -225.7847799547 0.934E-03 1.0782113373 0.0217838431 18036.1224
|
||||||
|
23 -225.7851776758 0.819E-03 1.0812363723 0.0218296662 18043.7006
|
||||||
|
25 -225.7855030060 0.786E-03 1.0813619853 0.0219099481 18273.3326
|
||||||
|
26 -225.7856324300 0.766E-03 1.0824444273 0.0219237350 19384.5336
|
||||||
|
27 -225.7857172526 0.741E-03 1.0822394587 0.0219473398 19610.0935
|
||||||
|
28 -225.7855794969 0.728E-03 1.0813748142 0.0219233502 21370.6129
|
||||||
|
30 -225.7856775377 0.739E-03 1.0807076308 0.0219619695 22063.3315
|
||||||
|
31 -225.7857397542 0.717E-03 1.0811482827 0.0219689678 22281.0560
|
||||||
|
32 -225.7857929264 0.696E-03 1.0814702815 0.0219750748 23259.4035
|
||||||
|
33 -225.7858285463 0.675E-03 1.0819676848 0.0219730736 23289.1166
|
||||||
|
34 -225.7858302130 0.655E-03 1.0831721509 0.0219553836 24047.4471
|
||||||
|
35 -225.7859779994 0.653E-03 1.0831162851 0.0219947824 24863.5627
|
||||||
|
36 -225.7860631470 0.640E-03 1.0838773988 0.0220098877 25444.3416
|
||||||
|
37 -225.7858886761 0.647E-03 1.0825851694 0.0219791442 26940.4744
|
||||||
|
38 -225.7858869370 0.630E-03 1.0822035534 0.0219842611 28329.4285
|
||||||
|
42 -225.7863179862 0.613E-03 1.0873244349 0.0220210915 28507.5283
|
||||||
|
43 -225.7862997116 0.598E-03 1.0868103523 0.0220248876 29831.9026
|
||||||
|
45 -225.7861726401 0.580E-03 1.0864292913 0.0219902302 29986.8386
|
||||||
|
46 -225.7859965201 0.595E-03 1.0854356439 0.0219632591 30293.4590
|
||||||
|
47 -225.7860565625 0.585E-03 1.0857395383 0.0219750512 30858.3504
|
||||||
|
48 -225.7862399211 0.555E-03 1.0872309125 0.0220006559 31392.3386
|
||||||
|
49 -225.7862388767 0.544E-03 1.0869340062 0.0220024969 32346.3886
|
||||||
|
50 -225.7861535361 0.539E-03 1.0859533251 0.0219958632 32503.3536
|
||||||
|
51 -225.7862637769 0.540E-03 1.0868769715 0.0220079288 33567.7616
|
||||||
|
52 -225.7861917156 0.535E-03 1.0863815902 0.0219941544 33840.0209
|
||||||
|
53 -225.7861154659 0.530E-03 1.0856795611 0.0219860274 34146.2686
|
||||||
|
54 -225.7860998824 0.520E-03 1.0851343911 0.0219881915 34863.7145
|
||||||
|
55 -225.7862860947 0.544E-03 1.0862341993 0.0220239186 35332.0936
|
||||||
|
56 -225.7861865189 0.543E-03 1.0853081119 0.0220133204 35468.9364
|
||||||
|
57 -225.7862059768 0.534E-03 1.0847597915 0.0220258259 36090.4126
|
||||||
|
58 -225.7861930649 0.525E-03 1.0842250480 0.0220288581 36485.9597
|
||||||
|
59 -225.7862418831 0.518E-03 1.0846816287 0.0220320167 39380.3094
|
||||||
|
65 -225.7863613675 0.483E-03 1.0855724043 0.0220523441 40047.1335
|
||||||
|
68 -225.7865313990 0.483E-03 1.0873103213 0.0220733586 40238.1446
|
||||||
|
69 -225.7866093968 0.483E-03 1.0879433548 0.0220844394 41098.4153
|
||||||
|
70 -225.7865525268 0.479E-03 1.0875860857 0.0220760311 41270.2236
|
||||||
|
71 -225.7865414836 0.472E-03 1.0876185175 0.0220709232 42217.8286
|
||||||
|
72 -225.7867012034 0.489E-03 1.0888322760 0.0220960129 42819.8037
|
||||||
|
74 -225.7867984209 0.482E-03 1.0891597245 0.0221174211 43376.9695
|
||||||
|
76 -225.7868105580 0.472E-03 1.0896651717 0.0221126774 43826.6867
|
||||||
|
77 -225.7868070824 0.466E-03 1.0894114028 0.0221154258 44590.6708
|
||||||
|
78 -225.7868920686 0.468E-03 1.0908395876 0.0221190754 47471.1644
|
||||||
|
83 -225.7868281137 0.454E-03 1.0898771426 0.0221219801 50297.3456
|
||||||
|
85 -225.7869221465 0.454E-03 1.0909340287 0.0221314840 50492.7058
|
||||||
|
88 -225.7869950751 0.448E-03 1.0913801438 0.0221438948 50703.5125
|
||||||
|
91 -225.7870441269 0.435E-03 1.0914370784 0.0221527156 50975.0696
|
||||||
|
92 -225.7870230051 0.431E-03 1.0911281814 0.0221522986 51083.1237
|
||||||
|
93 -225.7870813751 0.430E-03 1.0914929110 0.0221612829 51772.3895
|
||||||
|
94 -225.7871029044 0.426E-03 1.0918756828 0.0221601424 51827.9167
|
||||||
|
95 -225.7871514090 0.424E-03 1.0921966115 0.0221673587 56182.6755
|
||||||
|
104 -225.7873942485 0.382E-03 1.0941557425 0.0222059270 56212.1032
|
||||||
|
105 -225.7874318819 0.380E-03 1.0944897749 0.0222112818 56698.4246
|
||||||
|
107 -225.7874625773 0.381E-03 1.0948464624 0.0222145906 58242.6391
|
||||||
|
109 -225.7874690247 0.375E-03 1.0949160896 0.0222171272 60199.3114
|
||||||
|
114 -225.7876531659 0.375E-03 1.0972083944 0.0222307755 62730.0025
|
||||||
|
115 -225.7877126569 0.376E-03 1.0977989927 0.0222377068 63514.1324
|
||||||
|
123 -225.7876497471 0.362E-03 1.0967908934 0.0222412593 63641.1936
|
||||||
|
124 -225.7875061102 0.357E-03 1.0957227668 0.0222189452 64854.0714
|
||||||
|
125 -225.7875429765 0.356E-03 1.0961193571 0.0222232125 68401.7195
|
||||||
|
135 -225.7874058454 0.339E-03 1.0946944598 0.0222099045 71221.1445
|
||||||
|
142 -225.7874319405 0.328E-03 1.0950523368 0.0222082701 75345.1045
|
||||||
|
149 -225.7874930911 0.327E-03 1.0955882681 0.0222126846 76985.4556
|
||||||
|
154 -225.7875054189 0.319E-03 1.0956366539 0.0222135041 79181.2596
|
||||||
|
160 -225.7874317150 0.314E-03 1.0945905445 0.0222108830 79551.3064
|
||||||
|
161 -225.7874299953 0.312E-03 1.0944854227 0.0222122428 79676.6245
|
||||||
|
162 -225.7874243663 0.310E-03 1.0944847412 0.0222110588 80221.3486
|
||||||
|
163 -225.7874912006 0.315E-03 1.0950772641 0.0222201975 80826.6436
|
||||||
|
164 -225.7875165256 0.314E-03 1.0955846755 0.0222189661 83624.6222
|
||||||
|
165 -225.7875436182 0.314E-03 1.0957577834 0.0222232208 86216.7729
|
||||||
|
177 -225.7877021374 0.302E-03 1.0974117684 0.0222370492 87321.9706
|
||||||
|
178 -225.7877027732 0.300E-03 1.0973751201 0.0222374008 87467.7956
|
||||||
|
180 -225.7877009401 0.297E-03 1.0970878469 0.0222410875 89014.7952
|
||||||
|
184 -225.7877229822 0.294E-03 1.0971568857 0.0222455659 91834.2844
|
||||||
|
187 -225.7877266719 0.289E-03 1.0972674801 0.0222441512 92812.6718
|
||||||
|
195 -225.7878483372 0.280E-03 1.0982041506 0.0222594992 93142.7555
|
||||||
|
196 -225.7878586735 0.279E-03 1.0982308770 0.0222616985 93181.9676
|
||||||
|
197 -225.7878575463 0.278E-03 1.0983520337 0.0222593329 96447.9705
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 18.895157 GB ] [ VIRT MEM : 22.380325 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 221620.840997 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 5242848
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 18.895157 GB ] [ VIRT MEM : 22.380325 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 221620.852704 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 5242848
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 525
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
* Correlation ratio 0.8410830034898520
|
||||||
|
|
||||||
|
Summary at N_det = 5242880
|
||||||
|
-----------------------------------
|
||||||
|
|
||||||
|
# ============ =============================
|
||||||
|
State 1
|
||||||
|
# ============ =============================
|
||||||
|
# E -225.64328459
|
||||||
|
# PT2 -0.14457295 0.00027771
|
||||||
|
# rPT2 -0.14142493 0.00027166
|
||||||
|
#
|
||||||
|
# E+PT2 -225.78785755 0.00027771
|
||||||
|
# E+rPT2 -225.78470952 0.00027166
|
||||||
|
# ============ =============================
|
||||||
|
|
||||||
|
N_det = 5242880
|
||||||
|
N_states = 1
|
||||||
|
|
||||||
|
* State 1
|
||||||
|
< S^2 > = 1.526496152807629E-003
|
||||||
|
E = -225.643284593169
|
||||||
|
Variance = 1.09835203370170
|
||||||
|
PT norm = 0.149195619594891
|
||||||
|
PT2 = -0.144572953145833
|
||||||
|
rPT2 = -0.141424928579335
|
||||||
|
E+PT2 = -225.787857546314 +/- 2.777087441298779E-004
|
||||||
|
E+rPT2 = -225.784709521748 +/- 2.716617351297213E-004
|
||||||
|
|
||||||
|
-----
|
||||||
|
Energy components
|
||||||
|
=================
|
||||||
|
|
||||||
|
State 1
|
||||||
|
---------
|
||||||
|
|
||||||
|
Vnn = 163.504349721064
|
||||||
|
Ven = -853.319034392655
|
||||||
|
Vee = 238.825551612302
|
||||||
|
Vecp = 0.000000000000000E+000
|
||||||
|
T = 225.345848466120
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Extrapolated energies
|
||||||
|
------------------------
|
||||||
|
|
||||||
|
|
||||||
|
State 1
|
||||||
|
|
||||||
|
=========== ===================
|
||||||
|
minimum PT2 Extrapolated energy
|
||||||
|
=========== ===================
|
||||||
|
-0.1473 -225.81081524
|
||||||
|
-0.1725 -225.80411196
|
||||||
|
-0.2169 -225.80738005
|
||||||
|
-0.2756 -225.80736065
|
||||||
|
-0.3383 -225.80932427
|
||||||
|
-0.3991 -225.81265619
|
||||||
|
-0.4594 -225.81452168
|
||||||
|
=========== ===================
|
||||||
|
|
||||||
|
* Number of unique beta determinants 1099100
|
||||||
|
* Number of unique alpha determinants 1071064
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 23.840626 GB ] [ VIRT MEM : 28.502472 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 228876.628519 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
|
Davidson Diagonalization
|
||||||
|
------------------------
|
||||||
|
|
||||||
|
* Number of states 1
|
||||||
|
* Number of states in diagonalization 4
|
||||||
|
* Number of determinants 10485760
|
||||||
|
* Number of threads for diagonalization 72
|
||||||
|
* Memory(Gb) 18.33249400928617
|
||||||
|
|
||||||
|
===== ================ =========== ===========
|
||||||
|
Iter Energy S^2 Residual
|
||||||
|
===== ================ =========== ===========
|
||||||
|
1 -225.6432845968 0.001526 0.884E-03
|
||||||
|
2 -225.6472831717 0.002883 0.946E-04
|
||||||
|
3 -225.6473892257 0.002960 0.129E-04
|
||||||
|
4 -225.6474098043 0.003022 0.145E-05
|
||||||
|
5 -225.6474131350 0.003054 0.152E-06
|
||||||
|
6 -225.6474134484 0.003053 0.129E-07
|
||||||
|
7 -225.6474134811 0.003052 0.148E-08
|
||||||
|
8 -225.6474134844 0.003052 0.122E-09
|
||||||
|
9 -225.6474134847 0.003052 0.130E-10
|
||||||
|
====== ================ =========== ===========
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 33.529392 GB ] [ VIRT MEM : 40.535690 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 293712.568045 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 23.842022 GB ] [ VIRT MEM : 28.502472 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 293713.572995 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Energy of state 1 -225.6474134846838
|
||||||
|
* S^2 of state 1 0.3051715035100827E-02
|
||||||
|
* Saved determinants 10485760
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 20.701801 GB ] [ VIRT MEM : 24.179825 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 293915.260251 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 10485695
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 20.701801 GB ] [ VIRT MEM : 24.179825 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 293915.283263 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 10485695
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 638
|
||||||
|
* PT2 Energy denominator -225.6474134846838
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 22.287121 GB ] [ VIRT MEM : 25.763145 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 293924.768359 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 10485695
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 22.287121 GB ] [ VIRT MEM : 25.763145 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 293924.790329 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 10485695
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 638
|
||||||
|
* Number of tasks 17050633
|
||||||
|
* Number of fragmented tasks 163148
|
||||||
|
* Number of threads for PT2 72
|
||||||
|
* Memory (Gb) 202.8302133331075
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
3 -225.7895353935 0.215E-02 1.1044357326 0.0215269916 6369.7251
|
||||||
|
4 -225.7891203349 0.151E-02 1.1023051357 0.0213977643 7727.5862
|
||||||
|
5 -225.7878418460 0.174E-02 1.0940633740 0.0211601960 8729.3040
|
||||||
|
6 -225.7877849884 0.140E-02 1.0889917897 0.0212080410 9789.4891
|
||||||
|
7 -225.7889562457 0.170E-02 1.0991527390 0.0213574510 10960.6669
|
||||||
|
8 -225.7890746303 0.147E-02 1.0998151653 0.0213568753 12126.9629
|
||||||
|
9 -225.7890593886 0.126E-02 1.1017761035 0.0213176813 13136.7680
|
||||||
|
10 -225.7886286815 0.121E-02 1.0965133975 0.0212790149 14473.9612
|
||||||
|
11 -225.7889651963 0.114E-02 1.0954432000 0.0214025342 14747.6320
|
||||||
|
12 -225.7892841656 0.109E-02 1.0947802984 0.0215002916 15912.3339
|
||||||
|
13 -225.7893635330 0.100E-02 1.0942131635 0.0215224602 16880.6382
|
||||||
|
14 -225.7897670064 0.985E-03 1.0985769877 0.0215760059 18868.1717
|
||||||
|
15 -225.7892585678 0.105E-02 1.0928629204 0.0215393664 20758.3799
|
||||||
|
16 -225.7890895948 0.997E-03 1.0928316173 0.0214896030 21948.2811
|
||||||
|
18 -225.7894172360 0.109E-02 1.0923637470 0.0215716763 22765.4930
|
||||||
|
19 -225.7896342637 0.106E-02 1.0957377444 0.0215719258 22915.5812
|
||||||
|
20 -225.7894781637 0.101E-02 1.0938474944 0.0215563933 23740.0387
|
||||||
|
21 -225.7901463250 0.118E-02 1.0992140242 0.0216477086 24485.0750
|
||||||
|
22 -225.7904136485 0.116E-02 1.1028329884 0.0216832349 25492.4629
|
||||||
|
23 -225.7904123119 0.110E-02 1.1028274100 0.0216839903 26126.8155
|
||||||
|
24 -225.7901456376 0.109E-02 1.0998797726 0.0216572869 26971.6201
|
||||||
|
25 -225.7903071171 0.101E-02 1.1007012424 0.0216909564 27875.3879
|
||||||
|
26 -225.7903557405 0.969E-03 1.1017794211 0.0216814695 28916.5431
|
||||||
|
27 -225.7905348274 0.949E-03 1.1027866845 0.0217130304 29953.7809
|
||||||
|
28 -225.7905034439 0.915E-03 1.1026085045 0.0217044620 31026.5457
|
||||||
|
29 -225.7907471515 0.916E-03 1.1042348580 0.0217451343 33599.0462
|
||||||
|
31 -225.7908956694 0.871E-03 1.1052100757 0.0217613115 35386.1749
|
||||||
|
33 -225.7906863125 0.830E-03 1.1027862832 0.0217402167 35750.0362
|
||||||
|
34 -225.7906939701 0.805E-03 1.1036738597 0.0217312541 36718.9227
|
||||||
|
35 -225.7908287952 0.793E-03 1.1039520739 0.0217592054 37519.8033
|
||||||
|
36 -225.7909956985 0.789E-03 1.1048354692 0.0217922305 38504.2312
|
||||||
|
37 -225.7908365885 0.783E-03 1.1031981811 0.0217732418 39152.6681
|
||||||
|
38 -225.7907733535 0.765E-03 1.1035507786 0.0217553350 39839.3739
|
||||||
|
39 -225.7907182434 0.747E-03 1.1034564561 0.0217461831 40571.7471
|
||||||
|
40 -225.7907276456 0.728E-03 1.1035245420 0.0217467893 41728.3986
|
||||||
|
41 -225.7905970256 0.722E-03 1.1022117345 0.0217302523 42358.5633
|
||||||
|
42 -225.7905815029 0.705E-03 1.1021371894 0.0217230678 45351.2549
|
||||||
|
45 -225.7903455000 0.705E-03 1.0997642031 0.0216858325 45803.6442
|
||||||
|
46 -225.7903724348 0.690E-03 1.1002615569 0.0216860505 46014.7193
|
||||||
|
47 -225.7904793702 0.684E-03 1.1009578855 0.0217001437 47111.9331
|
||||||
|
48 -225.7905228747 0.671E-03 1.1010732818 0.0217068682 47780.6371
|
||||||
|
49 -225.7903355078 0.683E-03 1.0994702285 0.0216824988 48545.0892
|
||||||
|
50 -225.7903308910 0.670E-03 1.0990374071 0.0216883956 49803.2549
|
||||||
|
51 -225.7902062667 0.668E-03 1.0979679878 0.0216694790 50436.6273
|
||||||
|
52 -225.7900502322 0.674E-03 1.0966516011 0.0216508336 53407.2010
|
||||||
|
55 -225.7901050580 0.639E-03 1.0966511920 0.0216664518 53516.0855
|
||||||
|
56 -225.7901921605 0.633E-03 1.0980524772 0.0216712115 56953.7230
|
||||||
|
58 -225.7900431645 0.620E-03 1.0969381872 0.0216523010 58339.1582
|
||||||
|
61 -225.7899263241 0.603E-03 1.0964928884 0.0216327897 59864.7081
|
||||||
|
67 -225.7899597125 0.553E-03 1.0958258426 0.0216554288 59931.5040
|
||||||
|
68 -225.7899096936 0.547E-03 1.0956337164 0.0216471371 60775.5990
|
||||||
|
69 -225.7898822598 0.539E-03 1.0952495242 0.0216454737 61702.1329
|
||||||
|
70 -225.7897879130 0.540E-03 1.0942239065 0.0216350429 62054.0781
|
||||||
|
71 -225.7897453428 0.534E-03 1.0939154153 0.0216289850 63004.9308
|
||||||
|
73 -225.7896316969 0.530E-03 1.0933388790 0.0216064769 63674.5875
|
||||||
|
74 -225.7895903064 0.525E-03 1.0932523108 0.0215942470 64744.4371
|
||||||
|
75 -225.7895375707 0.520E-03 1.0924463121 0.0215929768 65033.3470
|
||||||
|
76 -225.7896698801 0.530E-03 1.0937752294 0.0216097728 65708.9779
|
||||||
|
77 -225.7896662955 0.523E-03 1.0937883718 0.0216093975 66706.4295
|
||||||
|
78 -225.7897319826 0.521E-03 1.0946165159 0.0216147028 67569.9492
|
||||||
|
79 -225.7896971934 0.515E-03 1.0941126239 0.0216148230 67782.7131
|
||||||
|
80 -225.7896888243 0.509E-03 1.0939855282 0.0216118405 68876.3820
|
||||||
|
81 -225.7896381771 0.505E-03 1.0937482707 0.0216019015 69551.6361
|
||||||
|
82 -225.7895814050 0.502E-03 1.0933192514 0.0215924006 71835.4929
|
||||||
|
85 -225.7898205098 0.504E-03 1.0952514800 0.0216270680 71899.9286
|
||||||
|
86 -225.7899270251 0.510E-03 1.0962669265 0.0216373529 74034.4654
|
||||||
|
89 -225.7897463385 0.475E-03 1.0945497009 0.0216145163 74511.6170
|
||||||
|
90 -225.7896901790 0.473E-03 1.0939496444 0.0216090849 74655.9094
|
||||||
|
91 -225.7896643159 0.469E-03 1.0941831041 0.0216003776 75689.1111
|
||||||
|
92 -225.7897243301 0.467E-03 1.0940932527 0.0216205196 76434.8034
|
||||||
|
93 -225.7896360264 0.471E-03 1.0932973751 0.0216118038 78595.2542
|
||||||
|
96 -225.7895231908 0.464E-03 1.0922648377 0.0215973462 78826.5042
|
||||||
|
97 -225.7895817500 0.463E-03 1.0933513049 0.0216004352 79769.3605
|
||||||
|
98 -225.7895355140 0.461E-03 1.0928597931 0.0215942414 80103.1711
|
||||||
|
99 -225.7894920700 0.458E-03 1.0922804298 0.0215914935 80694.7430
|
||||||
|
100 -225.7894442748 0.456E-03 1.0918761531 0.0215856779 81274.2585
|
||||||
|
101 -225.7893591540 0.459E-03 1.0910087360 0.0215776724 81630.5244
|
||||||
|
102 -225.7893105495 0.457E-03 1.0905220413 0.0215719446 82149.5817
|
||||||
|
103 -225.7892524303 0.457E-03 1.0899792850 0.0215650979 86640.5581
|
||||||
|
105 -225.7893114708 0.451E-03 1.0903950015 0.0215708836 87027.6412
|
||||||
|
111 -225.7892889243 0.431E-03 1.0902514662 0.0215708697 87352.0650
|
||||||
|
112 -225.7893183288 0.428E-03 1.0910068154 0.0215680415 87691.0363
|
||||||
|
113 -225.7892357200 0.420E-03 1.0902391096 0.0215589236 88627.9677
|
||||||
|
114 -225.7892459368 0.417E-03 1.0902398344 0.0215613738 89510.1161
|
||||||
|
115 -225.7892722785 0.414E-03 1.0904938926 0.0215624400 90017.4300
|
||||||
|
116 -225.7892604690 0.410E-03 1.0905350436 0.0215591894 93380.5269
|
||||||
|
118 -225.7892770851 0.404E-03 1.0903097041 0.0215660375 94757.6739
|
||||||
|
123 -225.7892777829 0.389E-03 1.0901991598 0.0215656375 95430.7931
|
||||||
|
124 -225.7893171334 0.388E-03 1.0906255038 0.0215697956 98002.8420
|
||||||
|
128 -225.7892628851 0.379E-03 1.0899871522 0.0215631360 98136.8112
|
||||||
|
129 -225.7892996245 0.378E-03 1.0904559036 0.0215655713 **********
|
||||||
|
134 -225.7894387206 0.372E-03 1.0916175074 0.0215852326 **********
|
||||||
|
135 -225.7894534312 0.370E-03 1.0916277299 0.0215888926 **********
|
||||||
|
137 -225.7893501409 0.371E-03 1.0910840565 0.0215662670 **********
|
||||||
|
138 -225.7893954696 0.371E-03 1.0913203104 0.0215729340 **********
|
||||||
|
139 -225.7893862263 0.368E-03 1.0911960412 0.0215727282 **********
|
||||||
|
140 -225.7893602047 0.367E-03 1.0910847748 0.0215676087 **********
|
||||||
|
141 -225.7893615197 0.364E-03 1.0910273711 0.0215688502 **********
|
||||||
|
142 -225.7894350283 0.369E-03 1.0917911070 0.0215773260 **********
|
||||||
|
144 -225.7894083371 0.367E-03 1.0916021382 0.0215732175 **********
|
||||||
|
147 -225.7893169022 0.363E-03 1.0907359952 0.0215607444 **********
|
||||||
|
148 -225.7893395775 0.361E-03 1.0908626233 0.0215648635 **********
|
||||||
|
149 -225.7893216009 0.359E-03 1.0906256616 0.0215630954 **********
|
||||||
|
150 -225.7893106529 0.357E-03 1.0905219578 0.0215626255 **********
|
||||||
|
151 -225.7893007474 0.355E-03 1.0904711331 0.0215610139 **********
|
||||||
|
153 -225.7892937139 0.350E-03 1.0909059058 0.0215524464 **********
|
||||||
|
154 -225.7893255249 0.349E-03 1.0912889823 0.0215552407 **********
|
||||||
|
155 -225.7893145548 0.347E-03 1.0913499940 0.0215505049 **********
|
||||||
|
156 -225.7893028150 0.345E-03 1.0912196298 0.0215501472 **********
|
||||||
|
157 -225.7893578244 0.347E-03 1.0916441103 0.0215586268 **********
|
||||||
|
158 -225.7893599695 0.345E-03 1.0918868786 0.0215571311 **********
|
||||||
|
159 -225.7893450134 0.343E-03 1.0916759727 0.0215562276 **********
|
||||||
|
160 -225.7893371589 0.341E-03 1.0913739662 0.0215578944 **********
|
||||||
|
161 -225.7893626658 0.340E-03 1.0915611807 0.0215626765 **********
|
||||||
|
162 -225.7893278717 0.340E-03 1.0913791367 0.0215556161 **********
|
||||||
|
163 -225.7893099902 0.338E-03 1.0911201324 0.0215548083 **********
|
||||||
|
164 -225.7892589422 0.340E-03 1.0906391387 0.0215474575 **********
|
||||||
|
165 -225.7892741940 0.338E-03 1.0907838441 0.0215486757 **********
|
||||||
|
166 -225.7892488823 0.332E-03 1.0903892688 0.0215494535 **********
|
||||||
|
168 -225.7892132526 0.330E-03 1.0901894078 0.0215432739 **********
|
||||||
|
169 -225.7892326563 0.328E-03 1.0904699800 0.0215439449 **********
|
||||||
|
170 -225.7892146685 0.327E-03 1.0903956275 0.0215401976 **********
|
||||||
|
171 -225.7892070027 0.325E-03 1.0903748241 0.0215387610 **********
|
||||||
|
172 -225.7891832211 0.324E-03 1.0901746759 0.0215352894 **********
|
||||||
|
173 -225.7892048738 0.323E-03 1.0903899178 0.0215382086 **********
|
||||||
|
174 -225.7891942400 0.321E-03 1.0903857094 0.0215366728 **********
|
||||||
|
175 -225.7892235345 0.321E-03 1.0906090586 0.0215407716 **********
|
||||||
|
176 -225.7892150040 0.319E-03 1.0904332118 0.0215407916 **********
|
||||||
|
177 -225.7892462164 0.319E-03 1.0905800682 0.0215464283 **********
|
||||||
|
179 -225.7893298156 0.321E-03 1.0915584514 0.0215529137 **********
|
||||||
|
181 -225.7893573197 0.321E-03 1.0917313029 0.0215572703 **********
|
||||||
|
187 -225.7892714495 0.316E-03 1.0908748759 0.0215471993 **********
|
||||||
|
188 -225.7892675332 0.314E-03 1.0907365034 0.0215470575 **********
|
||||||
|
190 -225.7892292345 0.312E-03 1.0905626697 0.0215393703 **********
|
||||||
|
191 -225.7892753727 0.314E-03 1.0910025627 0.0215454731 **********
|
||||||
|
195 -225.7892926234 0.304E-03 1.0911460040 0.0215451180 **********
|
||||||
|
196 -225.7893136180 0.304E-03 1.0912860935 0.0215477029 **********
|
||||||
|
200 -225.7893472301 0.299E-03 1.0914553557 0.0215532756 **********
|
||||||
|
202 -225.7893562401 0.297E-03 1.0914120647 0.0215555773 **********
|
||||||
|
209 -225.7893082662 0.290E-03 1.0907334441 0.0215518860 **********
|
||||||
|
210 -225.7893109651 0.289E-03 1.0908009222 0.0215523158 **********
|
||||||
|
211 -225.7893207533 0.287E-03 1.0906914090 0.0215569641 **********
|
||||||
|
213 -225.7893063461 0.285E-03 1.0904371078 0.0215562248 **********
|
||||||
|
214 -225.7893059708 0.284E-03 1.0903428394 0.0215583540 **********
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 24.676327 GB ] [ VIRT MEM : 28.178452 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 438306.903174 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 10485695
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 24.676327 GB ] [ VIRT MEM : 28.178452 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 438306.925969 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 10485695
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 638
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
Summary at N_det = 10485760
|
||||||
|
-----------------------------------
|
||||||
|
|
||||||
|
# ============ =============================
|
||||||
|
State 1
|
||||||
|
# ============ =============================
|
||||||
|
# E -225.64741348
|
||||||
|
# PT2 -0.14189249 0.00028372
|
||||||
|
# rPT2 -0.13889807 0.00027773
|
||||||
|
#
|
||||||
|
# E+PT2 -225.78930597 0.00028372
|
||||||
|
# E+rPT2 -225.78631156 0.00027773
|
||||||
|
# ============ =============================
|
||||||
|
|
||||||
|
N_det = 10485760
|
||||||
|
N_states = 1
|
||||||
|
|
||||||
|
* State 1
|
||||||
|
< S^2 > = 3.051715035100827E-003
|
||||||
|
E = -225.647413484684
|
||||||
|
Variance = 1.09034283936104
|
||||||
|
PT norm = 0.146827633757645
|
||||||
|
PT2 = -0.141892486072882
|
||||||
|
rPT2 = -0.138898072256417
|
||||||
|
E+PT2 = -225.789305970757 +/- 2.837224217907748E-004
|
||||||
|
E+rPT2 = -225.786311556940 +/- 2.777349141829742E-004
|
||||||
|
|
||||||
|
-----
|
||||||
|
Energy components
|
||||||
|
=================
|
||||||
|
|
||||||
|
State 1
|
||||||
|
---------
|
||||||
|
|
||||||
|
Vnn = 163.504349721064
|
||||||
|
Ven = -853.326214819076
|
||||||
|
Vee = 238.821214687233
|
||||||
|
Vecp = 0.000000000000000E+000
|
||||||
|
T = 225.353236926096
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Extrapolated energies
|
||||||
|
------------------------
|
||||||
|
|
||||||
|
|
||||||
|
State 1
|
||||||
|
|
||||||
|
=========== ===================
|
||||||
|
minimum PT2 Extrapolated energy
|
||||||
|
=========== ===================
|
||||||
|
-0.1414 -225.87437339
|
||||||
|
-0.1473 -225.82697478
|
||||||
|
-0.1725 -225.80769477
|
||||||
|
-0.2169 -225.80864651
|
||||||
|
-0.2756 -225.80814347
|
||||||
|
-0.3383 -225.80970014
|
||||||
|
-0.3991 -225.81259742
|
||||||
|
=========== ===================
|
||||||
|
|
||||||
|
Wall time: 121:48:29
|
||||||
|
|
||||||
|
|||||||
369
imidazole/cc-pvtz/imidazole.natorb.out
Normal file
369
imidazole/cc-pvtz/imidazole.natorb.out
Normal file
@ -0,0 +1,369 @@
|
|||||||
|
Date: 02/11/2020 12:59:59
|
||||||
|
===============
|
||||||
|
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://172.28.1.29:41279
|
||||||
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 0.047205 s ] [ CPU TIME: 0.020320 s ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 0.180566 s ] [ CPU TIME: 0.020864 s ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 0.221508 s ] [ CPU TIME: 0.021975 s ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 0.222083 s ] [ CPU TIME: 0.022382 s ] <<<<< ..
|
||||||
|
|
||||||
|
* mo_num 206
|
||||||
|
Read mo_occ
|
||||||
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 0.443580 s ] [ CPU TIME: 4.410130 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of virtual MOs 0
|
||||||
|
Virtual MOs:
|
||||||
|
|
||||||
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 0.479949 s ] [ CPU TIME: 6.820228 s ] <<<<< ..
|
||||||
|
|
||||||
|
Read mo_coef
|
||||||
|
* mo_label Canonical
|
||||||
|
* Number of determinants 10485760
|
||||||
|
* Dimension of the psi arrays 10485760
|
||||||
|
* N_int 4
|
||||||
|
Read psi_det
|
||||||
|
* Number of unique beta determinants 1099100
|
||||||
|
* Number of unique alpha determinants 1071064
|
||||||
|
Read psi_coef 10485760 1
|
||||||
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 3.822987 GB ] [ VIRT MEM : 8.758938 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 390.319755 s ] [ CPU TIME: 16646.038610 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of active MOs 201
|
||||||
|
* 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 91 92 93 94 95
|
||||||
|
96 97 98 99 100 101
|
||||||
|
102 103 104 105 106 107
|
||||||
|
108 109 110 111 112 113
|
||||||
|
114 115 116 117 118 119
|
||||||
|
120 121 122 123 124 125
|
||||||
|
126 127 128 129 130 131
|
||||||
|
132 133 134 135 136 137
|
||||||
|
138 139 140 141 142 143
|
||||||
|
144 145 146 147 148 149
|
||||||
|
150 151 152 153 154 155
|
||||||
|
156 157 158 159 160 161
|
||||||
|
162 163 164 165 166 167
|
||||||
|
168 169 170 171 172 173
|
||||||
|
174 175 176 177 178 179
|
||||||
|
180 181 182 183 184 185
|
||||||
|
186 187 188 189 190 191
|
||||||
|
192 193 194 195 196 197
|
||||||
|
198 199 200 201 202 203
|
||||||
|
204 205 206
|
||||||
|
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
|
||||||
|
91 92 93 94 95 96
|
||||||
|
97 98 99 100 101 102
|
||||||
|
103 104 105 106 107 108
|
||||||
|
109 110 111 112 113 114
|
||||||
|
115 116 117 118 119 120
|
||||||
|
121 122 123 124 125 126
|
||||||
|
127 128 129 130 131 132
|
||||||
|
133 134 135 136 137 138
|
||||||
|
139 140 141 142 143 144
|
||||||
|
145 146 147 148 149 150
|
||||||
|
151 152 153 154 155 156
|
||||||
|
157 158 159 160 161 162
|
||||||
|
163 164 165 166 167 168
|
||||||
|
169 170 171 172 173 174
|
||||||
|
175 176 177 178 179 180
|
||||||
|
181 182 183 184 185 186
|
||||||
|
187 188 189 190 191 192
|
||||||
|
193 194 195 196 197 198
|
||||||
|
199 200 201 202 203 204
|
||||||
|
205 206
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 3.823101 GB ] [ VIRT MEM : 8.758938 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 390.324555 s ] [ CPU TIME: 16646.381211 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 1.9873371353 11.9873371353
|
||||||
|
7 1.9849678592 13.9723049944
|
||||||
|
8 1.9838426564 15.9561476508
|
||||||
|
9 1.9799613048 17.9361089556
|
||||||
|
10 1.9795705195 19.9156794752
|
||||||
|
11 1.9784000795 21.8940795547
|
||||||
|
12 1.9746976237 23.8687771783
|
||||||
|
13 1.9736658644 25.8424430427
|
||||||
|
14 1.9731298213 27.8155728640
|
||||||
|
15 1.9717117708 29.7872846349
|
||||||
|
16 1.9709021139 31.7581867487
|
||||||
|
17 1.9604595536 33.7186463023
|
||||||
|
18 1.9530442811 35.6716905835
|
||||||
|
19 0.0373843881 35.7090749716
|
||||||
|
20 0.0307326221 35.7398075936
|
||||||
|
21 0.0180621668 35.7578697605
|
||||||
|
22 0.0160168524 35.7738866129
|
||||||
|
23 0.0147537006 35.7886403135
|
||||||
|
24 0.0143454064 35.8029857199
|
||||||
|
25 0.0123450741 35.8153307940
|
||||||
|
26 0.0118040441 35.8271348381
|
||||||
|
27 0.0108258223 35.8379606604
|
||||||
|
28 0.0098586377 35.8478192981
|
||||||
|
29 0.0089532412 35.8567725394
|
||||||
|
30 0.0072364352 35.8640089746
|
||||||
|
31 0.0069230983 35.8709320729
|
||||||
|
32 0.0067918636 35.8777239364
|
||||||
|
33 0.0061858047 35.8839097411
|
||||||
|
34 0.0057388778 35.8896486189
|
||||||
|
35 0.0057082412 35.8953568600
|
||||||
|
36 0.0054887727 35.9008456327
|
||||||
|
37 0.0054323504 35.9062779831
|
||||||
|
38 0.0052461805 35.9115241636
|
||||||
|
39 0.0052338654 35.9167580290
|
||||||
|
40 0.0050302729 35.9217883019
|
||||||
|
41 0.0047266731 35.9265149750
|
||||||
|
42 0.0044227465 35.9309377215
|
||||||
|
43 0.0041638624 35.9351015838
|
||||||
|
44 0.0034342820 35.9385358658
|
||||||
|
45 0.0030823548 35.9416182206
|
||||||
|
46 0.0030282852 35.9446465058
|
||||||
|
47 0.0025089870 35.9471554929
|
||||||
|
48 0.0023956261 35.9495511190
|
||||||
|
49 0.0023897703 35.9519408893
|
||||||
|
50 0.0023119831 35.9542528723
|
||||||
|
51 0.0021624463 35.9564153187
|
||||||
|
52 0.0021191768 35.9585344954
|
||||||
|
53 0.0018363020 35.9603707974
|
||||||
|
54 0.0017950607 35.9621658582
|
||||||
|
55 0.0017407777 35.9639066359
|
||||||
|
56 0.0013176600 35.9652242959
|
||||||
|
57 0.0012638421 35.9664881380
|
||||||
|
58 0.0012596767 35.9677478147
|
||||||
|
59 0.0011958811 35.9689436958
|
||||||
|
60 0.0010969665 35.9700406623
|
||||||
|
61 0.0010882998 35.9711289621
|
||||||
|
62 0.0010714743 35.9722004364
|
||||||
|
63 0.0010539853 35.9732544217
|
||||||
|
64 0.0009923180 35.9742467397
|
||||||
|
65 0.0009441060 35.9751908458
|
||||||
|
66 0.0009280743 35.9761189200
|
||||||
|
67 0.0008847591 35.9770036791
|
||||||
|
68 0.0008420538 35.9778457329
|
||||||
|
69 0.0007943717 35.9786401045
|
||||||
|
70 0.0007420435 35.9793821480
|
||||||
|
71 0.0007180092 35.9801001572
|
||||||
|
72 0.0006790790 35.9807792362
|
||||||
|
73 0.0006480282 35.9814272644
|
||||||
|
74 0.0006127484 35.9820400128
|
||||||
|
75 0.0005885986 35.9826286114
|
||||||
|
76 0.0005475153 35.9831761267
|
||||||
|
77 0.0005173921 35.9836935188
|
||||||
|
78 0.0005158289 35.9842093477
|
||||||
|
79 0.0004895722 35.9846989199
|
||||||
|
80 0.0004566415 35.9851555614
|
||||||
|
81 0.0004504908 35.9856060522
|
||||||
|
82 0.0004446782 35.9860507304
|
||||||
|
83 0.0004398419 35.9864905723
|
||||||
|
84 0.0004215321 35.9869121043
|
||||||
|
85 0.0004000586 35.9873121630
|
||||||
|
86 0.0003744019 35.9876865649
|
||||||
|
87 0.0003452233 35.9880317882
|
||||||
|
88 0.0003443807 35.9883761689
|
||||||
|
89 0.0003428599 35.9887190288
|
||||||
|
90 0.0003424437 35.9890614725
|
||||||
|
91 0.0003335358 35.9893950083
|
||||||
|
92 0.0003219363 35.9897169447
|
||||||
|
93 0.0003055207 35.9900224654
|
||||||
|
94 0.0003023021 35.9903247675
|
||||||
|
95 0.0002988638 35.9906236313
|
||||||
|
96 0.0002945061 35.9909181374
|
||||||
|
97 0.0002805594 35.9911986968
|
||||||
|
98 0.0002695960 35.9914682927
|
||||||
|
99 0.0002683991 35.9917366919
|
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|
100 0.0002677937 35.9920044856
|
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|
101 0.0002591929 35.9922636785
|
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|
102 0.0002486414 35.9925123199
|
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|
103 0.0002359734 35.9927482933
|
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|
104 0.0002329680 35.9929812614
|
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|
105 0.0002283917 35.9932096531
|
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|
106 0.0002174357 35.9934270888
|
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|
107 0.0002121941 35.9936392829
|
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|
108 0.0002032427 35.9938425256
|
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|
109 0.0001979192 35.9940404448
|
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|
110 0.0001899680 35.9942304128
|
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|
111 0.0001897893 35.9944202021
|
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|
112 0.0001833353 35.9946035374
|
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|
113 0.0001733280 35.9947768654
|
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|
114 0.0001715073 35.9949483727
|
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|
115 0.0001697100 35.9951180827
|
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|
116 0.0001636804 35.9952817631
|
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|
117 0.0001590748 35.9954408379
|
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|
118 0.0001571632 35.9955980011
|
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|
119 0.0001529128 35.9957509139
|
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|
120 0.0001477022 35.9958986161
|
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|
121 0.0001472087 35.9960458248
|
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|
122 0.0001422805 35.9961881053
|
||||||
|
123 0.0001411264 35.9963292318
|
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|
124 0.0001356131 35.9964648449
|
||||||
|
125 0.0001352653 35.9966001102
|
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|
126 0.0001205212 35.9967206314
|
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|
127 0.0001201945 35.9968408259
|
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|
128 0.0001167768 35.9969576027
|
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|
129 0.0001158781 35.9970734808
|
||||||
|
130 0.0001095586 35.9971830394
|
||||||
|
131 0.0001077749 35.9972908142
|
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|
132 0.0000982213 35.9973890356
|
||||||
|
133 0.0000953717 35.9974844073
|
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|
134 0.0000877582 35.9975721655
|
||||||
|
135 0.0000832989 35.9976554644
|
||||||
|
136 0.0000824586 35.9977379230
|
||||||
|
137 0.0000777719 35.9978156949
|
||||||
|
138 0.0000763998 35.9978920947
|
||||||
|
139 0.0000731629 35.9979652576
|
||||||
|
140 0.0000728773 35.9980381349
|
||||||
|
141 0.0000699958 35.9981081307
|
||||||
|
142 0.0000676362 35.9981757669
|
||||||
|
143 0.0000627731 35.9982385400
|
||||||
|
144 0.0000620735 35.9983006135
|
||||||
|
145 0.0000585655 35.9983591790
|
||||||
|
146 0.0000578832 35.9984170622
|
||||||
|
147 0.0000560488 35.9984731110
|
||||||
|
148 0.0000541473 35.9985272583
|
||||||
|
149 0.0000521047 35.9985793629
|
||||||
|
150 0.0000518152 35.9986311781
|
||||||
|
151 0.0000510705 35.9986822486
|
||||||
|
152 0.0000501429 35.9987323916
|
||||||
|
153 0.0000475313 35.9987799228
|
||||||
|
154 0.0000459200 35.9988258428
|
||||||
|
155 0.0000448986 35.9988707414
|
||||||
|
156 0.0000441554 35.9989148968
|
||||||
|
157 0.0000422181 35.9989571149
|
||||||
|
158 0.0000408101 35.9989979250
|
||||||
|
159 0.0000404622 35.9990383871
|
||||||
|
160 0.0000391884 35.9990775756
|
||||||
|
161 0.0000376077 35.9991151833
|
||||||
|
162 0.0000368207 35.9991520040
|
||||||
|
163 0.0000361290 35.9991881330
|
||||||
|
164 0.0000359312 35.9992240642
|
||||||
|
165 0.0000357044 35.9992597686
|
||||||
|
166 0.0000339728 35.9992937414
|
||||||
|
167 0.0000335542 35.9993272956
|
||||||
|
168 0.0000320130 35.9993593086
|
||||||
|
169 0.0000315652 35.9993908739
|
||||||
|
170 0.0000315449 35.9994224188
|
||||||
|
171 0.0000292915 35.9994517103
|
||||||
|
172 0.0000287231 35.9994804334
|
||||||
|
173 0.0000278775 35.9995083109
|
||||||
|
174 0.0000269670 35.9995352779
|
||||||
|
175 0.0000266567 35.9995619346
|
||||||
|
176 0.0000254571 35.9995873917
|
||||||
|
177 0.0000249814 35.9996123730
|
||||||
|
178 0.0000243093 35.9996366824
|
||||||
|
179 0.0000232408 35.9996599231
|
||||||
|
180 0.0000221188 35.9996820419
|
||||||
|
181 0.0000220025 35.9997040444
|
||||||
|
182 0.0000210001 35.9997250445
|
||||||
|
183 0.0000201561 35.9997452006
|
||||||
|
184 0.0000190809 35.9997642815
|
||||||
|
185 0.0000183798 35.9997826613
|
||||||
|
186 0.0000180643 35.9998007256
|
||||||
|
187 0.0000166259 35.9998173515
|
||||||
|
188 0.0000159133 35.9998332648
|
||||||
|
189 0.0000150160 35.9998482808
|
||||||
|
190 0.0000144403 35.9998627211
|
||||||
|
191 0.0000131946 35.9998759157
|
||||||
|
192 0.0000130994 35.9998890151
|
||||||
|
193 0.0000120298 35.9999010449
|
||||||
|
194 0.0000116661 35.9999127110
|
||||||
|
195 0.0000112193 35.9999239304
|
||||||
|
196 0.0000102280 35.9999341584
|
||||||
|
197 0.0000100577 35.9999442161
|
||||||
|
198 0.0000097070 35.9999539230
|
||||||
|
199 0.0000086629 35.9999625859
|
||||||
|
200 0.0000082204 35.9999708063
|
||||||
|
201 0.0000076267 35.9999784330
|
||||||
|
202 0.0000068369 35.9999852699
|
||||||
|
203 0.0000043304 35.9999896003
|
||||||
|
204 0.0000036846 35.9999932849
|
||||||
|
205 0.0000035044 35.9999967892
|
||||||
|
206 0.0000032108 36.0000000000
|
||||||
|
======== ================ ================
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 3.828239 GB ] [ VIRT MEM : 8.865211 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 390.370967 s ] [ CPU TIME: 16649.665426 s ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 3.828239 GB ] [ VIRT MEM : 8.865211 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 390.372007 s ] [ CPU TIME: 16649.738683 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Saved determinants 1
|
||||||
|
Wall time: 0:06:36
|
||||||
|
|
||||||
3750
imidazole/cc-pvtz/imidazole.nofci.out
Normal file
3750
imidazole/cc-pvtz/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
Loading…
Reference in New Issue
Block a user