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|
||||
|
||||
@ -4880,3 +4880,9 @@ Iter Energy S^2 Residual
|
||||
========== ================= =========== =============== =============== =================
|
||||
Samples Energy Stat. Err Variance Norm Seconds
|
||||
========== ================= =========== =============== =============== =================
|
||||
3 -247.5649754638 0.343E-02 0.7340169828 0.0228357170 8108.3215
|
||||
4 -247.5638025146 0.275E-02 0.7235487035 0.0227465444 10066.9762
|
||||
5 -247.5636817551 0.208E-02 0.7239770763 0.0226769158 11914.1411
|
||||
6 -247.5640427793 0.172E-02 0.7258532786 0.0227647541 13676.9342
|
||||
7 -247.5646411707 0.157E-02 0.7291267937 0.0228854973 15435.9397
|
||||
8 -247.5648350440 0.133E-02 0.7309472565 0.0229172084 17095.2202
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -4995,3 +4995,35 @@ Iter Energy S^2 Residual
|
||||
64 -263.5816966246 0.421E-03 0.7591122260 0.0226325340 63971.1219
|
||||
65 -263.5816897391 0.414E-03 0.7592312961 0.0226290331 64147.8096
|
||||
66 -263.5816699856 0.398E-03 0.7588351113 0.0226351321 64165.6095
|
||||
67 -263.5816921937 0.393E-03 0.7590685455 0.0226361599 64543.5800
|
||||
68 -263.5816602162 0.388E-03 0.7588805794 0.0226295458 65215.7819
|
||||
69 -263.5816381223 0.383E-03 0.7588222925 0.0226232834 65884.7034
|
||||
70 -263.5816321968 0.378E-03 0.7586215320 0.0226263382 66066.4459
|
||||
71 -263.5816711264 0.375E-03 0.7588372911 0.0226341957 66911.8171
|
||||
72 -263.5816665698 0.369E-03 0.7587740374 0.0226341622 67250.5900
|
||||
73 -263.5816973301 0.369E-03 0.7590266176 0.0226361525 67460.8561
|
||||
74 -263.5817115549 0.364E-03 0.7591516279 0.0226379596 68447.2989
|
||||
75 -263.5817067929 0.359E-03 0.7591970057 0.0226346161 68745.8340
|
||||
76 -263.5817554702 0.357E-03 0.7596740129 0.0226376795 69052.5910
|
||||
77 -263.5817022590 0.357E-03 0.7592730515 0.0226300662 69878.9781
|
||||
78 -263.5817482785 0.355E-03 0.7596789990 0.0226337588 70615.3389
|
||||
79 -263.5817785237 0.352E-03 0.7599299534 0.0226375841 70955.2369
|
||||
80 -263.5817116467 0.354E-03 0.7595274143 0.0226261552 71679.4581
|
||||
81 -263.5816334927 0.358E-03 0.7590138462 0.0226144104 72008.6631
|
||||
82 -263.5816332793 0.354E-03 0.7590106425 0.0226143812 72455.7519
|
||||
83 -263.5816024316 0.351E-03 0.7587547332 0.0226108727 72617.3477
|
||||
84 -263.5816433374 0.349E-03 0.7591758389 0.0226130861 73276.3778
|
||||
85 -263.5816433730 0.339E-03 0.7590666080 0.0226173380 73631.8669
|
||||
86 -263.5815722746 0.342E-03 0.7584247422 0.0226119823 74289.6628
|
||||
87 -263.5816412889 0.345E-03 0.7588881967 0.0226217371 74894.5699
|
||||
88 -263.5815499554 0.353E-03 0.7582367260 0.0226085915 75218.4991
|
||||
89 -263.5815891113 0.352E-03 0.7583169793 0.0226195691 75356.5561
|
||||
90 -263.5816141682 0.349E-03 0.7584821277 0.0226231578 75607.3357
|
||||
91 -263.5815789799 0.347E-03 0.7582347682 0.0226179496 76492.3676
|
||||
92 -263.5815430801 0.345E-03 0.7578937351 0.0226145659 76832.2533
|
||||
93 -263.5815164648 0.342E-03 0.7576901935 0.0226111587 77273.7540
|
||||
94 -263.5815327442 0.339E-03 0.7578166700 0.0226134289 77591.8111
|
||||
95 -263.5815903952 0.335E-03 0.7582252383 0.0226202479 77628.5943
|
||||
96 -263.5816268326 0.333E-03 0.7584752240 0.0226251354 77934.8580
|
||||
97 -263.5815613154 0.336E-03 0.7579808430 0.0226171326 78563.2749
|
||||
98 -263.5815229451 0.335E-03 0.7576259854 0.0226131602 78758.4232
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -4729,3 +4729,4 @@ Davidson Diagonalization
|
||||
===== ================ =========== ===========
|
||||
Iter Energy S^2 Residual
|
||||
===== ================ =========== ===========
|
||||
1 -209.4644735083 0.007068 0.155E-02
|
||||
|
||||
@ -20033,3 +20033,424 @@
|
||||
67.94 % in 31678 seconds
|
||||
68.08 % in 31692 seconds
|
||||
68.22 % in 31707 seconds
|
||||
68.37 % in 31721 seconds
|
||||
68.46 % in 31732 seconds
|
||||
68.56 % in 31742 seconds
|
||||
68.65 % in 31752 seconds
|
||||
68.75 % in 31762 seconds
|
||||
68.84 % in 31772 seconds
|
||||
68.94 % in 31783 seconds
|
||||
68.99 % in 31799 seconds
|
||||
69.03 % in 31840 seconds
|
||||
69.08 % in 31875 seconds
|
||||
69.13 % in 31900 seconds
|
||||
69.18 % in 31940 seconds
|
||||
69.22 % in 31979 seconds
|
||||
69.27 % in 32028 seconds
|
||||
69.32 % in 32054 seconds
|
||||
69.41 % in 32068 seconds
|
||||
69.56 % in 32080 seconds
|
||||
69.65 % in 32090 seconds
|
||||
69.75 % in 32100 seconds
|
||||
69.89 % in 32113 seconds
|
||||
69.99 % in 32123 seconds
|
||||
70.08 % in 32133 seconds
|
||||
70.22 % in 32146 seconds
|
||||
70.32 % in 32156 seconds
|
||||
70.41 % in 32167 seconds
|
||||
70.56 % in 32182 seconds
|
||||
70.65 % in 32192 seconds
|
||||
70.75 % in 32202 seconds
|
||||
70.84 % in 32212 seconds
|
||||
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|
||||
71.03 % in 32250 seconds
|
||||
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|
||||
71.13 % in 32321 seconds
|
||||
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|
||||
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|
||||
71.27 % in 32436 seconds
|
||||
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|
||||
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|
||||
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|
||||
71.65 % in 32511 seconds
|
||||
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|
||||
71.94 % in 32538 seconds
|
||||
72.08 % in 32551 seconds
|
||||
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|
||||
72.27 % in 32571 seconds
|
||||
72.37 % in 32581 seconds
|
||||
72.46 % in 32591 seconds
|
||||
72.61 % in 32605 seconds
|
||||
72.70 % in 32615 seconds
|
||||
72.80 % in 32626 seconds
|
||||
72.89 % in 32641 seconds
|
||||
72.94 % in 32675 seconds
|
||||
72.99 % in 32711 seconds
|
||||
73.03 % in 32745 seconds
|
||||
73.08 % in 32784 seconds
|
||||
73.13 % in 32826 seconds
|
||||
73.18 % in 32871 seconds
|
||||
73.23 % in 32894 seconds
|
||||
73.32 % in 32905 seconds
|
||||
73.42 % in 32915 seconds
|
||||
73.56 % in 32927 seconds
|
||||
73.70 % in 32940 seconds
|
||||
73.80 % in 32950 seconds
|
||||
73.89 % in 32961 seconds
|
||||
73.99 % in 32971 seconds
|
||||
74.08 % in 32981 seconds
|
||||
74.23 % in 32995 seconds
|
||||
74.37 % in 33009 seconds
|
||||
74.46 % in 33019 seconds
|
||||
74.56 % in 33029 seconds
|
||||
74.65 % in 33039 seconds
|
||||
74.75 % in 33049 seconds
|
||||
74.85 % in 33060 seconds
|
||||
74.94 % in 33070 seconds
|
||||
74.99 % in 33098 seconds
|
||||
75.04 % in 33131 seconds
|
||||
75.08 % in 33168 seconds
|
||||
75.13 % in 33210 seconds
|
||||
75.18 % in 33247 seconds
|
||||
75.23 % in 33288 seconds
|
||||
75.27 % in 33323 seconds
|
||||
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|
||||
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|
||||
75.61 % in 33358 seconds
|
||||
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|
||||
75.85 % in 33381 seconds
|
||||
75.94 % in 33391 seconds
|
||||
76.08 % in 33404 seconds
|
||||
76.18 % in 33414 seconds
|
||||
76.27 % in 33425 seconds
|
||||
76.42 % in 33438 seconds
|
||||
76.51 % in 33448 seconds
|
||||
76.66 % in 33461 seconds
|
||||
76.75 % in 33472 seconds
|
||||
76.85 % in 33483 seconds
|
||||
76.94 % in 33493 seconds
|
||||
77.04 % in 33504 seconds
|
||||
77.08 % in 33531 seconds
|
||||
77.13 % in 33565 seconds
|
||||
77.18 % in 33601 seconds
|
||||
77.23 % in 33640 seconds
|
||||
77.27 % in 33683 seconds
|
||||
77.32 % in 33723 seconds
|
||||
77.37 % in 33747 seconds
|
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|
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|
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3.33 % in 7815 seconds
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3310,3 +3310,679 @@ Iter Energy S^2 Residual
|
||||
|
||||
* Energy of state 1 -295.3802056803357
|
||||
* S^2 of state 1 0.4693157739852626E-02
|
||||
* Saved determinants 1310720
|
||||
--------------------------------------------------------------------------------
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 4.036816 GB ] [ VIRT MEM : 9.687592 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 1731.816619 s ] [ CPU TIME: 120692.483381 s ] <<<<< ..
|
||||
|
||||
* Number of generators 1310710
|
||||
|
||||
.. >>>>> [ RES MEM : 4.036816 GB ] [ VIRT MEM : 9.687592 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 1731.819887 s ] [ CPU TIME: 120692.719276 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 1310710
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 132
|
||||
* PT2 Energy denominator -295.3802056803357
|
||||
|
||||
.. >>>>> [ RES MEM : 4.153385 GB ] [ VIRT MEM : 9.805271 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 1732.515844 s ] [ CPU TIME: 120741.793835 s ] <<<<< ..
|
||||
|
||||
* Number of generators 1310710
|
||||
|
||||
.. >>>>> [ RES MEM : 4.153385 GB ] [ VIRT MEM : 9.805271 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 1732.519099 s ] [ CPU TIME: 120742.027931 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 1310710
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 132
|
||||
* Number of tasks 1671633
|
||||
* Number of fragmented tasks 23351
|
||||
* Number of threads for PT2 72
|
||||
* Memory (Gb) 14.20525147654116
|
||||
========== ================= =========== =============== =============== =================
|
||||
Samples Energy Stat. Err Variance Norm Seconds
|
||||
========== ================= =========== =============== =============== =================
|
||||
3 -295.5280668701 0.180E-02 0.9411620568 0.0251895825 156.8867
|
||||
4 -295.5283903605 0.126E-02 0.9400024048 0.0253052909 177.3586
|
||||
5 -295.5279952670 0.973E-03 0.9375039312 0.0252204417 195.4637
|
||||
6 -295.5287516016 0.112E-02 0.9416730263 0.0253535032 229.5527
|
||||
8 -295.5275428552 0.115E-02 0.9296544381 0.0252926958 250.2466
|
||||
11 -295.5281441893 0.129E-02 0.9319242047 0.0254434903 275.2099
|
||||
13 -295.5288709449 0.121E-02 0.9361597737 0.0255621918 288.1108
|
||||
14 -295.5288659785 0.110E-02 0.9355869976 0.0255737114 326.8699
|
||||
18 -295.5289430674 0.112E-02 0.9364014156 0.0255798995 330.7657
|
||||
19 -295.5285778506 0.111E-02 0.9344109534 0.0255123119 358.5279
|
||||
20 -295.5284810411 0.106E-02 0.9340987211 0.0254890847 375.9597
|
||||
22 -295.5284792483 0.963E-03 0.9345036596 0.0254748086 395.0045
|
||||
24 -295.5283336130 0.886E-03 0.9335825266 0.0254525201 396.7967
|
||||
25 -295.5280988195 0.882E-03 0.9320837402 0.0254148821 407.7857
|
||||
26 -295.5281109791 0.847E-03 0.9324731585 0.0254099343 418.4137
|
||||
27 -295.5281975453 0.858E-03 0.9339455168 0.0254048238 421.4547
|
||||
28 -295.5281623339 0.827E-03 0.9335536365 0.0254083514 450.9248
|
||||
29 -295.5278615849 0.854E-03 0.9318132882 0.0253485002 452.4387
|
||||
30 -295.5281523144 0.875E-03 0.9335064619 0.0253945940 491.5647
|
||||
33 -295.5280728848 0.801E-03 0.9326856323 0.0253927403 509.6247
|
||||
34 -295.5280036107 0.777E-03 0.9316839569 0.0254014142 533.2628
|
||||
36 -295.5280370572 0.734E-03 0.9321005553 0.0253992759 535.2213
|
||||
37 -295.5280097600 0.715E-03 0.9319948465 0.0253968547 539.5399
|
||||
38 -295.5281619889 0.672E-03 0.9331288805 0.0254162206 551.1658
|
||||
40 -295.5279853785 0.652E-03 0.9322612306 0.0253826488 563.3197
|
||||
41 -295.5280127841 0.637E-03 0.9322609177 0.0253911446 567.7127
|
||||
42 -295.5280278455 0.622E-03 0.9325230927 0.0253957024 598.5007
|
||||
43 -295.5279779643 0.609E-03 0.9320365746 0.0253895062 615.1892
|
||||
47 -295.5278561078 0.553E-03 0.9317478286 0.0253577806 618.3498
|
||||
48 -295.5278960385 0.543E-03 0.9318914258 0.0253649782 654.5547
|
||||
50 -295.5277273191 0.548E-03 0.9311728431 0.0253225518 669.0767
|
||||
54 -295.5277982761 0.506E-03 0.9320816762 0.0253205640 679.6237
|
||||
58 -295.5277131711 0.478E-03 0.9318291894 0.0253029246 696.6056
|
||||
62 -295.5277908104 0.447E-03 0.9319256089 0.0253315216 718.7368
|
||||
63 -295.5277832267 0.439E-03 0.9318978650 0.0253294299 730.1807
|
||||
67 -295.5277192412 0.421E-03 0.9316617759 0.0253130396 735.8678
|
||||
68 -295.5277297756 0.415E-03 0.9318367059 0.0253100858 745.1777
|
||||
69 -295.5277497977 0.401E-03 0.9317316576 0.0253190628 756.2907
|
||||
71 -295.5277697267 0.393E-03 0.9321252920 0.0253183158 772.3508
|
||||
74 -295.5277710910 0.387E-03 0.9319540927 0.0253220688 775.6977
|
||||
76 -295.5278373730 0.383E-03 0.9325829634 0.0253260982 778.4628
|
||||
77 -295.5277835097 0.368E-03 0.9320641080 0.0253228259 803.6370
|
||||
80 -295.5278674721 0.363E-03 0.9323351446 0.0253434284 814.4618
|
||||
81 -295.5279159437 0.362E-03 0.9329195651 0.0253461126 822.6617
|
||||
84 -295.5278535244 0.358E-03 0.9325068579 0.0253366240 826.4277
|
||||
86 -295.5278698963 0.350E-03 0.9325405605 0.0253411209 835.3168
|
||||
87 -295.5279364140 0.353E-03 0.9329026218 0.0253534627 855.5797
|
||||
91 -295.5278045360 0.345E-03 0.9318865544 0.0253327643 881.6908
|
||||
95 -295.5277971318 0.338E-03 0.9319126892 0.0253271901 886.6207
|
||||
97 -295.5278122049 0.337E-03 0.9322908362 0.0253227535 903.0492
|
||||
101 -295.5279251784 0.335E-03 0.9333571373 0.0253335930 922.6547
|
||||
103 -295.5278810470 0.330E-03 0.9329539578 0.0253284812 949.6367
|
||||
105 -295.5279187775 0.329E-03 0.9329546411 0.0253402131 952.1467
|
||||
114 -295.5280025268 0.310E-03 0.9330394331 0.0253631474 982.1508
|
||||
119 -295.5279509588 0.305E-03 0.9328243636 0.0253534397 994.0527
|
||||
122 -295.5278730331 0.313E-03 0.9321004795 0.0253440854 1001.6207
|
||||
123 -295.5278483935 0.312E-03 0.9318904572 0.0253414684 1029.5377
|
||||
124 -295.5278169463 0.311E-03 0.9315420656 0.0253392752 1040.9308
|
||||
126 -295.5278639310 0.314E-03 0.9318312834 0.0253467418 1079.4407
|
||||
137 -295.5278942899 0.296E-03 0.9319526878 0.0253528392 1099.2847
|
||||
142 -295.5279297984 0.291E-03 0.9321947897 0.0253585018 1107.3857
|
||||
143 -295.5279214538 0.289E-03 0.9321070502 0.0253574903 1112.7887
|
||||
144 -295.5279423788 0.288E-03 0.9321947137 0.0253615483 1123.8586
|
||||
146 -295.5279203102 0.284E-03 0.9319771360 0.0253591073 1147.0610
|
||||
147 -295.5278909299 0.284E-03 0.9317088488 0.0253558654 1164.1860
|
||||
156 -295.5279067228 0.275E-03 0.9318145180 0.0253583846 1170.6459
|
||||
157 -295.5279176174 0.273E-03 0.9318593849 0.0253604567 1184.1075
|
||||
159 -295.5278520585 0.267E-03 0.9314032366 0.0253506008 1204.3397
|
||||
========== ================= =========== =============== =============== =================
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 4.829823 GB ] [ VIRT MEM : 10.387577 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 2942.126236 s ] [ CPU TIME: 207114.055705 s ] <<<<< ..
|
||||
|
||||
* Number of generators 1310710
|
||||
|
||||
.. >>>>> [ RES MEM : 4.829823 GB ] [ VIRT MEM : 10.387577 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 2942.129483 s ] [ CPU TIME: 207114.285980 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 1310710
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 132
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
* Correlation ratio 0.8414941601830130
|
||||
|
||||
Summary at N_det = 1310720
|
||||
-----------------------------------
|
||||
|
||||
# ============ =============================
|
||||
State 1
|
||||
# ============ =============================
|
||||
# E -295.38020568
|
||||
# PT2 -0.14764638 0.00026728
|
||||
# rPT2 -0.14399599 0.00026067
|
||||
#
|
||||
# E+PT2 -295.52785206 0.00026728
|
||||
# E+rPT2 -295.52420167 0.00026067
|
||||
# ============ =============================
|
||||
|
||||
N_det = 1310720
|
||||
N_states = 1
|
||||
|
||||
* State 1
|
||||
< S^2 > = 4.693157739852626E-003
|
||||
E = -295.380205680336
|
||||
Variance = 0.931403236630125
|
||||
PT norm = 0.159218720124602
|
||||
PT2 = -0.147646378171257
|
||||
rPT2 = -0.143995993224729
|
||||
E+PT2 = -295.527852058507 +/- 2.672778962551542E-004
|
||||
E+rPT2 = -295.524201673560 +/- 2.606697611886925E-004
|
||||
|
||||
-----
|
||||
Energy components
|
||||
=================
|
||||
|
||||
State 1
|
||||
---------
|
||||
|
||||
Vnn = 212.857674810953
|
||||
Ven = -1115.44180344384
|
||||
Vee = 312.315020810247
|
||||
Vecp = 0.000000000000000E+000
|
||||
T = 294.888902142304
|
||||
|
||||
|
||||
|
||||
Extrapolated energies
|
||||
------------------------
|
||||
|
||||
|
||||
State 1
|
||||
|
||||
=========== ===================
|
||||
minimum PT2 Extrapolated energy
|
||||
=========== ===================
|
||||
-0.1463 -295.57577679
|
||||
-0.1505 -295.57730328
|
||||
-0.1591 -295.58214554
|
||||
-0.1862 -295.56910595
|
||||
-0.2395 -295.56235827
|
||||
-0.3070 -295.56050932
|
||||
-0.3797 -295.55865261
|
||||
=========== ===================
|
||||
|
||||
* Number of unique beta determinants 377567
|
||||
* Number of unique alpha determinants 385643
|
||||
|
||||
.. >>>>> [ RES MEM : 4.801319 GB ] [ VIRT MEM : 10.732029 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 2997.380350 s ] [ CPU TIME: 211000.382298 s ] <<<<< ..
|
||||
|
||||
|
||||
Davidson Diagonalization
|
||||
------------------------
|
||||
|
||||
* Number of states 1
|
||||
* Number of states in diagonalization 4
|
||||
* Number of determinants 2621440
|
||||
* Number of threads for diagonalization 72
|
||||
* Memory(Gb) 4.615936353802681
|
||||
|
||||
===== ================ =========== ===========
|
||||
Iter Energy S^2 Residual
|
||||
===== ================ =========== ===========
|
||||
1 -295.3802056820 0.004693 0.306E-03
|
||||
2 -295.3816682377 0.005052 0.115E-04
|
||||
3 -295.3816831946 0.005067 0.188E-05
|
||||
4 -295.3816865850 0.005109 0.338E-06
|
||||
5 -295.3816874410 0.005141 0.657E-07
|
||||
6 -295.3816875680 0.005145 0.680E-08
|
||||
7 -295.3816875831 0.005148 0.970E-09
|
||||
8 -295.3816875855 0.005149 0.216E-09
|
||||
9 -295.3816875861 0.005150 0.351E-10
|
||||
====== ================ =========== ===========
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 7.253052 GB ] [ VIRT MEM : 13.773666 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 3477.847013 s ] [ CPU TIME: 244215.516096 s ] <<<<< ..
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 4.909370 GB ] [ VIRT MEM : 10.842503 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 3478.103330 s ] [ CPU TIME: 244222.310981 s ] <<<<< ..
|
||||
|
||||
* Energy of state 1 -295.3816875860693
|
||||
* S^2 of state 1 0.5150305498323302E-02
|
||||
* Saved determinants 2621440
|
||||
--------------------------------------------------------------------------------
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 4.899677 GB ] [ VIRT MEM : 10.829300 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 3512.012153 s ] [ CPU TIME: 244695.144750 s ] <<<<< ..
|
||||
|
||||
* Number of generators 2621390
|
||||
|
||||
.. >>>>> [ RES MEM : 4.899677 GB ] [ VIRT MEM : 10.829300 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 3512.018443 s ] [ CPU TIME: 244695.596704 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 2621390
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 263
|
||||
* PT2 Energy denominator -295.3816875860693
|
||||
|
||||
.. >>>>> [ RES MEM : 5.145866 GB ] [ VIRT MEM : 11.075363 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 3513.631693 s ] [ CPU TIME: 244794.581877 s ] <<<<< ..
|
||||
|
||||
* Number of generators 2621390
|
||||
|
||||
.. >>>>> [ RES MEM : 5.145866 GB ] [ VIRT MEM : 11.075363 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 3513.637921 s ] [ CPU TIME: 244795.029564 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 2621390
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 263
|
||||
* Number of tasks 3238744
|
||||
* Number of fragmented tasks 23587
|
||||
* Number of threads for PT2 72
|
||||
* Memory (Gb) 25.49444196112454
|
||||
========== ================= =========== =============== =============== =================
|
||||
Samples Energy Stat. Err Variance Norm Seconds
|
||||
========== ================= =========== =============== =============== =================
|
||||
3 -295.5284810050 0.302E-02 0.9178921706 0.0254575841 287.5878
|
||||
4 -295.5290832494 0.228E-02 0.9237304958 0.0254687708 304.1053
|
||||
5 -295.5288739155 0.174E-02 0.9215136614 0.0254309528 375.0848
|
||||
6 -295.5278175230 0.179E-02 0.9141382655 0.0252702277 388.2877
|
||||
7 -295.5276740319 0.151E-02 0.9123245929 0.0252543852 421.5437
|
||||
8 -295.5276086413 0.138E-02 0.9133562149 0.0252089941 495.5149
|
||||
9 -295.5282488963 0.138E-02 0.9199315108 0.0252531957 532.6355
|
||||
11 -295.5281814439 0.117E-02 0.9182790102 0.0252540587 556.9748
|
||||
12 -295.5280166702 0.102E-02 0.9185689287 0.0251811733 570.3360
|
||||
13 -295.5290248815 0.139E-02 0.9258212656 0.0253427164 606.4479
|
||||
14 -295.5292774316 0.131E-02 0.9273687365 0.0253831029 640.7300
|
||||
15 -295.5289766665 0.126E-02 0.9262086912 0.0253135761 683.5011
|
||||
17 -295.5291475052 0.115E-02 0.9274704496 0.0253386717 690.7067
|
||||
18 -295.5288946632 0.111E-02 0.9258086925 0.0252945029 707.1350
|
||||
19 -295.5287336740 0.106E-02 0.9243052971 0.0252768781 726.2479
|
||||
20 -295.5287603031 0.100E-02 0.9238568897 0.0252965321 778.8950
|
||||
22 -295.5286166649 0.915E-03 0.9228656293 0.0252693909 815.2630
|
||||
24 -295.5283903128 0.853E-03 0.9216854830 0.0252260385 898.7787
|
||||
27 -295.5284120173 0.773E-03 0.9221329976 0.0252314376 907.8029
|
||||
28 -295.5284138103 0.745E-03 0.9223584977 0.0252245816 941.0909
|
||||
29 -295.5285419812 0.730E-03 0.9231196017 0.0252510288 976.8679
|
||||
30 -295.5284568685 0.710E-03 0.9226425721 0.0252388443 1033.7120
|
||||
32 -295.5285305246 0.667E-03 0.9235292814 0.0252511788 1037.1334
|
||||
33 -295.5288004102 0.672E-03 0.9252774895 0.0252905520 1061.6919
|
||||
34 -295.5287942700 0.652E-03 0.9254031724 0.0252817439 1089.9382
|
||||
35 -295.5288108749 0.633E-03 0.9257018954 0.0252816614 1137.3639
|
||||
36 -295.5287831755 0.616E-03 0.9254609748 0.0252796532 1174.4140
|
||||
41 -295.5289990227 0.592E-03 0.9264726736 0.0253246342 1260.1739
|
||||
43 -295.5292008331 0.581E-03 0.9286955761 0.0253376690 1294.9769
|
||||
45 -295.5293263196 0.576E-03 0.9299127317 0.0253500723 1306.4735
|
||||
47 -295.5293548569 0.552E-03 0.9301930713 0.0253554155 1323.3984
|
||||
48 -295.5292526577 0.550E-03 0.9295035399 0.0253394707 1340.1759
|
||||
49 -295.5291886255 0.546E-03 0.9289668443 0.0253313107 1369.1581
|
||||
50 -295.5291533052 0.536E-03 0.9289937782 0.0253212505 1370.8735
|
||||
51 -295.5289920284 0.550E-03 0.9275859917 0.0253054465 1431.2809
|
||||
54 -295.5288098079 0.512E-03 0.9269964262 0.0252581072 1487.8779
|
||||
58 -295.5288202354 0.478E-03 0.9273762887 0.0252534187 1506.6469
|
||||
60 -295.5288318045 0.462E-03 0.9272125370 0.0252596337 1517.3180
|
||||
63 -295.5289997810 0.449E-03 0.9285334483 0.0252849447 1556.7771
|
||||
68 -295.5289749190 0.425E-03 0.9289654382 0.0252704663 1571.9149
|
||||
69 -295.5288691404 0.432E-03 0.9281684014 0.0252542820 1632.7237
|
||||
74 -295.5287331370 0.405E-03 0.9274441233 0.0252264357 1647.4081
|
||||
76 -295.5286680153 0.397E-03 0.9273014140 0.0252102428 1704.9120
|
||||
77 -295.5286296371 0.394E-03 0.9269539710 0.0252056830 1717.8827
|
||||
78 -295.5286182422 0.389E-03 0.9270089704 0.0252011332 1732.1417
|
||||
80 -295.5286920969 0.382E-03 0.9275489973 0.0252074100 1764.3459
|
||||
85 -295.5286848190 0.368E-03 0.9278391971 0.0251991175 1794.1399
|
||||
87 -295.5286387099 0.363E-03 0.9274258166 0.0251945321 1821.3459
|
||||
91 -295.5286599540 0.357E-03 0.9273547041 0.0252035916 1856.6963
|
||||
92 -295.5286597998 0.353E-03 0.9273821343 0.0252029863 1871.4440
|
||||
93 -295.5286696024 0.349E-03 0.9275414504 0.0252020369 1903.6859
|
||||
96 -295.5285697887 0.347E-03 0.9270019460 0.0251822415 1910.3219
|
||||
100 -295.5284669810 0.336E-03 0.9261978714 0.0251673851 1940.9020
|
||||
103 -295.5284675864 0.329E-03 0.9263024947 0.0251645586 1998.9064
|
||||
107 -295.5284890788 0.319E-03 0.9262748457 0.0251720778 2015.1459
|
||||
112 -295.5284874290 0.308E-03 0.9263088829 0.0251698353 2016.4594
|
||||
113 -295.5284368288 0.309E-03 0.9259262368 0.0251636517 2052.9259
|
||||
114 -295.5284086148 0.308E-03 0.9256814395 0.0251599003 2057.3788
|
||||
115 -295.5284560051 0.309E-03 0.9260108238 0.0251672017 2108.4154
|
||||
120 -295.5283744734 0.299E-03 0.9253571170 0.0251563104 2132.0820
|
||||
122 -295.5283180901 0.297E-03 0.9250015736 0.0251464999 2150.2139
|
||||
123 -295.5283296756 0.294E-03 0.9251695265 0.0251464302 2180.5364
|
||||
124 -295.5282762385 0.297E-03 0.9247937053 0.0251387392 2182.9241
|
||||
125 -295.5282977228 0.295E-03 0.9250142085 0.0251402777 2200.5157
|
||||
126 -295.5282878515 0.293E-03 0.9248144478 0.0251422503 2221.2519
|
||||
127 -295.5282709514 0.291E-03 0.9246453816 0.0251410379 2232.4491
|
||||
128 -295.5282563073 0.289E-03 0.9245073597 0.0251396127 2270.6573
|
||||
133 -295.5283785698 0.290E-03 0.9252801868 0.0251607953 2285.3748
|
||||
138 -295.5283579100 0.284E-03 0.9253617733 0.0251536129 2304.7059
|
||||
139 -295.5283470673 0.282E-03 0.9252681098 0.0251521448 2310.5589
|
||||
141 -295.5283853437 0.279E-03 0.9254309816 0.0251593657 2346.9621
|
||||
143 -295.5284640825 0.275E-03 0.9261089332 0.0251674337 2352.1973
|
||||
========== ================= =========== =============== =============== =================
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 6.337265 GB ] [ VIRT MEM : 11.513798 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 5876.205757 s ] [ CPU TIME: 413107.485947 s ] <<<<< ..
|
||||
|
||||
* Number of generators 2621390
|
||||
|
||||
.. >>>>> [ RES MEM : 6.337265 GB ] [ VIRT MEM : 11.513798 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 5876.212007 s ] [ CPU TIME: 413107.928821 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 2621390
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 263
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
* Correlation ratio 0.8424614019047981
|
||||
|
||||
Summary at N_det = 2621440
|
||||
-----------------------------------
|
||||
|
||||
# ============ =============================
|
||||
State 1
|
||||
# ============ =============================
|
||||
# E -295.38168759
|
||||
# PT2 -0.14683612 0.00027538
|
||||
# rPT2 -0.14323009 0.00026862
|
||||
#
|
||||
# E+PT2 -295.52852370 0.00027538
|
||||
# E+rPT2 -295.52491768 0.00026862
|
||||
# ============ =============================
|
||||
|
||||
N_det = 2621440
|
||||
N_states = 1
|
||||
|
||||
* State 1
|
||||
< S^2 > = 5.150305498323302E-003
|
||||
E = -295.381687586069
|
||||
Variance = 0.926551501373096
|
||||
PT norm = 0.158670834096880
|
||||
PT2 = -0.146836115522192
|
||||
rPT2 = -0.143230092607149
|
||||
E+PT2 = -295.528523701591 +/- 2.753798385096561E-004
|
||||
E+rPT2 = -295.524917678676 +/- 2.686170199450598E-004
|
||||
|
||||
-----
|
||||
Energy components
|
||||
=================
|
||||
|
||||
State 1
|
||||
---------
|
||||
|
||||
Vnn = 212.857674810953
|
||||
Ven = -1115.44509472774
|
||||
Vee = 312.313037212551
|
||||
Vecp = 0.000000000000000E+000
|
||||
T = 294.892695118164
|
||||
|
||||
|
||||
|
||||
Extrapolated energies
|
||||
------------------------
|
||||
|
||||
|
||||
State 1
|
||||
|
||||
=========== ===================
|
||||
minimum PT2 Extrapolated energy
|
||||
=========== ===================
|
||||
-0.1440 -295.65881688
|
||||
-0.1463 -295.59177164
|
||||
-0.1505 -295.58280583
|
||||
-0.1591 -295.58373561
|
||||
-0.1862 -295.57035900
|
||||
-0.2395 -295.56324407
|
||||
-0.3070 -295.56117586
|
||||
=========== ===================
|
||||
|
||||
* Number of unique beta determinants 724420
|
||||
* Number of unique alpha determinants 727607
|
||||
|
||||
.. >>>>> [ RES MEM : 7.180904 GB ] [ VIRT MEM : 13.660797 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 6046.134307 s ] [ CPU TIME: 424886.125972 s ] <<<<< ..
|
||||
|
||||
|
||||
Davidson Diagonalization
|
||||
------------------------
|
||||
|
||||
* Number of states 1
|
||||
* Number of states in diagonalization 4
|
||||
* Number of determinants 5242880
|
||||
* Number of threads for diagonalization 72
|
||||
* Memory(Gb) 9.102713584899902
|
||||
|
||||
===== ================ =========== ===========
|
||||
Iter Energy S^2 Residual
|
||||
===== ================ =========== ===========
|
||||
1 -295.3816875870 0.005150 0.274E-03
|
||||
2 -295.3830507351 0.005532 0.727E-05
|
||||
3 -295.3830602800 0.005539 0.113E-05
|
||||
4 -295.3830621830 0.005562 0.127E-06
|
||||
5 -295.3830625523 0.005581 0.341E-07
|
||||
6 -295.3830626205 0.005583 0.416E-08
|
||||
7 -295.3830626302 0.005583 0.608E-09
|
||||
8 -295.3830626317 0.005583 0.112E-09
|
||||
9 -295.3830626321 0.005584 0.278E-10
|
||||
====== ================ =========== ===========
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 10.900120 GB ] [ VIRT MEM : 18.551346 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 7539.360982 s ] [ CPU TIME: 528389.165408 s ] <<<<< ..
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 6.056561 GB ] [ VIRT MEM : 12.533752 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 7539.865388 s ] [ CPU TIME: 528396.148781 s ] <<<<< ..
|
||||
|
||||
* Energy of state 1 -295.3830626320556
|
||||
* S^2 of state 1 0.5583512931362335E-02
|
||||
* Saved determinants 5242880
|
||||
--------------------------------------------------------------------------------
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 6.086269 GB ] [ VIRT MEM : 12.573910 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 7607.704441 s ] [ CPU TIME: 529300.402755 s ] <<<<< ..
|
||||
|
||||
* Number of generators 5242724
|
||||
|
||||
.. >>>>> [ RES MEM : 6.086269 GB ] [ VIRT MEM : 12.573910 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 7607.716576 s ] [ CPU TIME: 529301.273889 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 5242724
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 525
|
||||
* PT2 Energy denominator -295.3830626320556
|
||||
|
||||
.. >>>>> [ RES MEM : 6.806740 GB ] [ VIRT MEM : 12.666737 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 7611.164239 s ] [ CPU TIME: 529470.908923 s ] <<<<< ..
|
||||
|
||||
* Number of generators 5242724
|
||||
|
||||
.. >>>>> [ RES MEM : 6.806740 GB ] [ VIRT MEM : 12.666737 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 7611.176095 s ] [ CPU TIME: 529470.920692 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 5242724
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 525
|
||||
* Number of tasks 6276602
|
||||
* Number of fragmented tasks 23723
|
||||
* Number of threads for PT2 72
|
||||
* Memory (Gb) 25.77038301333785
|
||||
========== ================= =========== =============== =============== =================
|
||||
Samples Energy Stat. Err Variance Norm Seconds
|
||||
========== ================= =========== =============== =============== =================
|
||||
3 -295.5277349700 0.707E-03 0.9264897678 0.0245189889 509.9585
|
||||
4 -295.5273521055 0.603E-03 0.9194669896 0.0245708583 675.6466
|
||||
5 -295.5274208349 0.462E-03 0.9205789099 0.0245734810 790.3452
|
||||
6 -295.5278031481 0.548E-03 0.9234453883 0.0246160816 851.3155
|
||||
7 -295.5285171204 0.876E-03 0.9245622904 0.0248242633 963.2506
|
||||
8 -295.5289614851 0.839E-03 0.9238701874 0.0249821328 1048.9034
|
||||
9 -295.5291244159 0.756E-03 0.9251338011 0.0250001351 1146.4210
|
||||
11 -295.5297314984 0.850E-03 0.9281624240 0.0251043247 1174.1714
|
||||
12 -295.5298347786 0.772E-03 0.9279588528 0.0251426243 1262.9384
|
||||
13 -295.5298665176 0.709E-03 0.9283643508 0.0251458195 1345.7854
|
||||
14 -295.5295002858 0.754E-03 0.9262517819 0.0250833650 1422.1045
|
||||
15 -295.5294739475 0.702E-03 0.9267585823 0.0250479125 1540.4765
|
||||
17 -295.5295145368 0.646E-03 0.9262846232 0.0250846969 1543.9465
|
||||
18 -295.5295869556 0.612E-03 0.9258910472 0.0251226611 1650.8261
|
||||
19 -295.5294872462 0.588E-03 0.9249782856 0.0251145360 1715.6633
|
||||
20 -295.5292104631 0.620E-03 0.9244152368 0.0250312108 1812.5837
|
||||
21 -295.5290376384 0.615E-03 0.9226529412 0.0250205881 1819.2756
|
||||
22 -295.5291806908 0.604E-03 0.9242405594 0.0250207798 1861.0748
|
||||
23 -295.5293801728 0.611E-03 0.9259435909 0.0250457062 1893.3497
|
||||
24 -295.5293274605 0.587E-03 0.9253635931 0.0250447352 1982.6476
|
||||
25 -295.5292516594 0.552E-03 0.9247824536 0.0250401411 2023.6696
|
||||
27 -295.5289203217 0.573E-03 0.9229112487 0.0249739602 2111.8491
|
||||
28 -295.5287756720 0.571E-03 0.9216697087 0.0249557305 2213.0499
|
||||
29 -295.5286370794 0.568E-03 0.9207480923 0.0249273347 2241.2325
|
||||
30 -295.5286681320 0.550E-03 0.9203003322 0.0249503277 2292.5556
|
||||
31 -295.5286415725 0.532E-03 0.9206682285 0.0249361317 2365.9259
|
||||
32 -295.5285878612 0.518E-03 0.9201708771 0.0249324289 2554.1885
|
||||
35 -295.5286876120 0.501E-03 0.9203215466 0.0249491608 2587.0885
|
||||
36 -295.5287601487 0.492E-03 0.9204482951 0.0249714373 2632.7747
|
||||
37 -295.5287713839 0.479E-03 0.9205825292 0.0249730752 2670.9495
|
||||
39 -295.5288815595 0.494E-03 0.9215281519 0.0249846417 2739.9716
|
||||
40 -295.5289616646 0.488E-03 0.9216681003 0.0250058708 2773.0445
|
||||
41 -295.5289425362 0.476E-03 0.9216993792 0.0249967542 2880.4827
|
||||
42 -295.5288803994 0.469E-03 0.9217101206 0.0249795882 2895.2117
|
||||
43 -295.5287985374 0.465E-03 0.9214642685 0.0249581782 3001.4964
|
||||
44 -295.5288393767 0.451E-03 0.9215819318 0.0249674225 3016.2395
|
||||
47 -295.5289169451 0.452E-03 0.9223618890 0.0249717138 3123.0335
|
||||
48 -295.5289297928 0.442E-03 0.9223507015 0.0249757660 3144.8565
|
||||
49 -295.5288592422 0.437E-03 0.9214255311 0.0249744442 3206.5656
|
||||
50 -295.5288686412 0.428E-03 0.9213993680 0.0249769665 3270.0775
|
||||
52 -295.5290238918 0.431E-03 0.9222202620 0.0250097896 3288.9590
|
||||
54 -295.5289468796 0.420E-03 0.9219722265 0.0249921437 3414.8348
|
||||
58 -295.5286641013 0.423E-03 0.9197952630 0.0249516546 3439.0634
|
||||
60 -295.5285651559 0.415E-03 0.9188783368 0.0249402773 3451.8414
|
||||
61 -295.5285877858 0.409E-03 0.9189186913 0.0249450227 3490.6687
|
||||
62 -295.5284715110 0.398E-03 0.9181317255 0.0249262437 3548.0935
|
||||
63 -295.5285352837 0.397E-03 0.9189149088 0.0249296622 3618.9993
|
||||
65 -295.5285287666 0.385E-03 0.9191096699 0.0249243613 3659.3965
|
||||
68 -295.5286828243 0.381E-03 0.9201682338 0.0249470043 3672.0675
|
||||
69 -295.5286921042 0.375E-03 0.9204416164 0.0249463295 3706.4573
|
||||
70 -295.5286179041 0.377E-03 0.9196973690 0.0249434076 3720.2384
|
||||
71 -295.5286879878 0.378E-03 0.9201761829 0.0249532386 3781.5494
|
||||
73 -295.5286452326 0.369E-03 0.9197156265 0.0249502874 3868.5731
|
||||
77 -295.5285965622 0.361E-03 0.9193110471 0.0249408045 3956.6055
|
||||
78 -295.5285824264 0.357E-03 0.9190722738 0.0249409235 3997.6837
|
||||
80 -295.5286749592 0.345E-03 0.9198592599 0.0249518677 4051.5859
|
||||
81 -295.5287306522 0.345E-03 0.9203514364 0.0249562495 4082.6316
|
||||
83 -295.5287227964 0.342E-03 0.9202716548 0.0249562896 4088.1388
|
||||
84 -295.5287298025 0.338E-03 0.9203758466 0.0249549734 4189.7756
|
||||
85 -295.5287229264 0.334E-03 0.9201415259 0.0249571045 4196.5418
|
||||
86 -295.5287114107 0.330E-03 0.9201477152 0.0249532955 4222.1460
|
||||
88 -295.5288162446 0.331E-03 0.9208835983 0.0249662765 4249.8548
|
||||
89 -295.5287770672 0.330E-03 0.9205444870 0.0249617001 4253.0033
|
||||
91 -295.5286373735 0.331E-03 0.9196540254 0.0249381293 4351.8393
|
||||
93 -295.5286527189 0.324E-03 0.9197111840 0.0249421961 4366.4742
|
||||
96 -295.5286994255 0.316E-03 0.9202634112 0.0249447384 4421.4146
|
||||
97 -295.5286830334 0.313E-03 0.9201771997 0.0249411254 4451.8225
|
||||
98 -295.5286620178 0.310E-03 0.9201715592 0.0249342756 4479.6076
|
||||
100 -295.5286765525 0.307E-03 0.9202282164 0.0249367515 4499.7724
|
||||
103 -295.5286953207 0.299E-03 0.9202979388 0.0249389293 4558.2645
|
||||
104 -295.5287126496 0.296E-03 0.9205676782 0.0249388200 4587.2724
|
||||
105 -295.5287173329 0.293E-03 0.9205772577 0.0249407087 4678.0475
|
||||
111 -295.5286437166 0.287E-03 0.9207179533 0.0249133824 4717.9245
|
||||
112 -295.5286304328 0.285E-03 0.9206778238 0.0249094206 4736.6336
|
||||
113 -295.5286020430 0.284E-03 0.9204042776 0.0249068491 4747.7908
|
||||
114 -295.5286023865 0.282E-03 0.9203621381 0.0249075269 4784.1241
|
||||
115 -295.5285902601 0.279E-03 0.9203315886 0.0249045835 4791.0908
|
||||
118 -295.5285138430 0.276E-03 0.9198917647 0.0248916805 4828.4320
|
||||
========== ================= =========== =============== =============== =================
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 8.550507 GB ] [ VIRT MEM : 13.689926 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 12460.262696 s ] [ CPU TIME: 874900.354339 s ] <<<<< ..
|
||||
|
||||
* Number of generators 5242724
|
||||
|
||||
.. >>>>> [ RES MEM : 8.550507 GB ] [ VIRT MEM : 13.689926 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 12460.273937 s ] [ CPU TIME: 874900.365495 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 5242724
|
||||
* 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 0.8439286562511821
|
||||
|
||||
Summary at N_det = 5242880
|
||||
-----------------------------------
|
||||
|
||||
# ============ =============================
|
||||
State 1
|
||||
# ============ =============================
|
||||
# E -295.38306263
|
||||
# PT2 -0.14543570 0.00027390
|
||||
# rPT2 -0.14190369 0.00026725
|
||||
#
|
||||
# E+PT2 -295.52849833 0.00027390
|
||||
# E+rPT2 -295.52496633 0.00026725
|
||||
# ============ =============================
|
||||
|
||||
N_det = 5242880
|
||||
N_states = 1
|
||||
|
||||
* State 1
|
||||
< S^2 > = 5.583512931362335E-003
|
||||
E = -295.383062632056
|
||||
Variance = 0.919724673330407
|
||||
PT norm = 0.157766151812576
|
||||
PT2 = -0.145435700282366
|
||||
rPT2 = -0.141903694804560
|
||||
E+PT2 = -295.528498332338 +/- 2.739001050359807E-004
|
||||
E+rPT2 = -295.524966326860 +/- 2.672482536028008E-004
|
||||
|
||||
-----
|
||||
Energy components
|
||||
=================
|
||||
|
||||
State 1
|
||||
---------
|
||||
|
||||
Vnn = 212.857674810953
|
||||
Ven = -1115.44758207421
|
||||
Vee = 312.310951961199
|
||||
Vecp = 0.000000000000000E+000
|
||||
T = 294.895892670006
|
||||
|
||||
|
||||
|
||||
Extrapolated energies
|
||||
------------------------
|
||||
|
||||
|
||||
State 1
|
||||
|
||||
=========== ===================
|
||||
minimum PT2 Extrapolated energy
|
||||
=========== ===================
|
||||
-0.1432 -295.53017092
|
||||
-0.1440 -295.57177174
|
||||
-0.1463 -295.58021223
|
||||
-0.1505 -295.57986980
|
||||
-0.1591 -295.58249990
|
||||
-0.1862 -295.57065558
|
||||
-0.2395 -295.56365256
|
||||
=========== ===================
|
||||
|
||||
* Number of unique beta determinants 1291354
|
||||
* Number of unique alpha determinants 1338708
|
||||
|
||||
.. >>>>> [ RES MEM : 9.602661 GB ] [ VIRT MEM : 16.891979 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 13093.621382 s ] [ CPU TIME: 918822.651532 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) 17.86112578585744
|
||||
|
||||
===== ================ =========== ===========
|
||||
Iter Energy S^2 Residual
|
||||
===== ================ =========== ===========
|
||||
1 -295.3830626324 0.005584 0.241E-03
|
||||
2 -295.3843099068 0.006038 0.486E-05
|
||||
3 -295.3843165652 0.006044 0.779E-06
|
||||
4 -295.3843176822 0.006057 0.363E-07
|
||||
5 -295.3843177877 0.006064 0.142E-07
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3873,3 +3873,240 @@ Iter Energy S^2 Residual
|
||||
91 -552.0277123713 0.267E-03 0.5349520672 0.0218651127 3924.4670
|
||||
92 -552.0276927833 0.265E-03 0.5349030532 0.0218595746 3987.6372
|
||||
97 -552.0274412987 0.280E-03 0.5332946825 0.0218221613 4044.0759
|
||||
101 -552.0274259290 0.271E-03 0.5332852360 0.0218158782 4114.0965
|
||||
103 -552.0273971395 0.269E-03 0.5330966917 0.0218120091 4146.0440
|
||||
105 -552.0273753913 0.268E-03 0.5329547042 0.0218080256 4153.1099
|
||||
109 -552.0273757955 0.261E-03 0.5329103473 0.0218094680 4210.8971
|
||||
110 -552.0273628665 0.259E-03 0.5327909841 0.0218084592 4251.8603
|
||||
113 -552.0273648150 0.257E-03 0.5327728481 0.0218097235 4273.3954
|
||||
114 -552.0273914547 0.256E-03 0.5328787662 0.0218166391 4310.2215
|
||||
117 -552.0273556165 0.250E-03 0.5327189575 0.0218083627 4346.3747
|
||||
118 -552.0273609095 0.248E-03 0.5327507488 0.0218088784 4360.7365
|
||||
119 -552.0273605400 0.246E-03 0.5327404057 0.0218088203 4382.3710
|
||||
120 -552.0273368993 0.245E-03 0.5325544105 0.0218058244 4385.5999
|
||||
123 -552.0273468508 0.245E-03 0.5326421187 0.0218067331 4477.2073
|
||||
124 -552.0273385634 0.243E-03 0.5326492818 0.0218029275 4506.9523
|
||||
134 -552.0274224002 0.232E-03 0.5331225801 0.0218180586 4544.5788
|
||||
136 -552.0273972287 0.229E-03 0.5329353118 0.0218148810 4568.7949
|
||||
137 -552.0273683362 0.229E-03 0.5327860803 0.0218093331 4587.9312
|
||||
138 -552.0273694861 0.228E-03 0.5327882743 0.0218095730 4647.8233
|
||||
142 -552.0273772477 0.219E-03 0.5329465144 0.0218065845 4662.1302
|
||||
144 -552.0273572443 0.216E-03 0.5328090461 0.0218038137 4671.4903
|
||||
145 -552.0273269875 0.217E-03 0.5326734446 0.0217970394 4685.4012
|
||||
146 -552.0273378240 0.216E-03 0.5326978695 0.0218005768 4724.4624
|
||||
148 -552.0273406712 0.211E-03 0.5327086066 0.0218014347 4736.1052
|
||||
149 -552.0273534980 0.210E-03 0.5327881958 0.0218033691 4756.3261
|
||||
150 -552.0273490785 0.209E-03 0.5327859865 0.0218017857 4775.3457
|
||||
151 -552.0273302010 0.208E-03 0.5326760048 0.0217982395 4780.4397
|
||||
152 -552.0273330844 0.207E-03 0.5326903238 0.0217986583 4804.3491
|
||||
153 -552.0273152238 0.206E-03 0.5325608989 0.0217962660 4821.6766
|
||||
========== ================= =========== =============== =============== =================
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 8.415886 GB ] [ VIRT MEM : 13.666416 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 12418.513844 s ] [ CPU TIME: 861112.491970 s ] <<<<< ..
|
||||
|
||||
* Number of generators 5240528
|
||||
|
||||
.. >>>>> [ RES MEM : 8.415886 GB ] [ VIRT MEM : 13.666416 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 12418.525594 s ] [ CPU TIME: 861112.503635 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 5240528
|
||||
* 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 0.8538932531729670
|
||||
|
||||
Summary at N_det = 5242880
|
||||
-----------------------------------
|
||||
|
||||
# ============ =============================
|
||||
State 1
|
||||
# ============ =============================
|
||||
# E -551.92220359
|
||||
# PT2 -0.10511164 0.00020630
|
||||
# rPT2 -0.10286947 0.00020190
|
||||
#
|
||||
# E+PT2 -552.02731522 0.00020630
|
||||
# E+rPT2 -552.02507305 0.00020190
|
||||
# ============ =============================
|
||||
|
||||
N_det = 5242880
|
||||
N_states = 1
|
||||
|
||||
* State 1
|
||||
< S^2 > = 7.392304989745100E-003
|
||||
E = -551.922203587495
|
||||
Variance = 0.532560898854737
|
||||
PT norm = 0.147635584992989
|
||||
PT2 = -0.105111636271205
|
||||
rPT2 = -0.102869466030823
|
||||
E+PT2 = -552.027315223767 +/- 2.063021847930804E-004
|
||||
E+rPT2 = -552.025073053526 +/- 2.019014863007135E-004
|
||||
|
||||
-----
|
||||
Energy components
|
||||
=================
|
||||
|
||||
State 1
|
||||
---------
|
||||
|
||||
Vnn = 202.700650943125
|
||||
Ven = -1710.59174516493
|
||||
Vee = 404.129766586145
|
||||
Vecp = 0.000000000000000E+000
|
||||
T = 551.839124048169
|
||||
|
||||
|
||||
|
||||
Extrapolated energies
|
||||
------------------------
|
||||
|
||||
|
||||
State 1
|
||||
|
||||
=========== ===================
|
||||
minimum PT2 Extrapolated energy
|
||||
=========== ===================
|
||||
-0.1042 -552.02721608
|
||||
-0.1054 -552.02683004
|
||||
-0.1076 -552.04012151
|
||||
-0.1121 -552.04283733
|
||||
-0.1204 -552.04893519
|
||||
-0.1382 -552.04715916
|
||||
-0.1685 -552.04576094
|
||||
=========== ===================
|
||||
|
||||
* Number of unique beta determinants 965572
|
||||
* Number of unique alpha determinants 1008904
|
||||
|
||||
.. >>>>> [ RES MEM : 9.017071 GB ] [ VIRT MEM : 16.052765 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 12963.220461 s ] [ CPU TIME: 898906.759726 s ] <<<<< ..
|
||||
|
||||
|
||||
Davidson Diagonalization
|
||||
------------------------
|
||||
|
||||
* Number of states 1
|
||||
* Number of states in diagonalization 4
|
||||
* Number of determinants 10485760
|
||||
* Number of threads for diagonalization 72
|
||||
* Memory(Gb) 16.88683358207345
|
||||
|
||||
===== ================ =========== ===========
|
||||
Iter Energy S^2 Residual
|
||||
===== ================ =========== ===========
|
||||
1 -551.9222035880 0.007392 0.321E-03
|
||||
2 -551.9235863657 0.007948 0.111E-04
|
||||
3 -551.9236086758 0.007994 0.302E-05
|
||||
4 -551.9236114663 0.008018 0.106E-06
|
||||
5 -551.9236117539 0.008028 0.144E-07
|
||||
6 -551.9236117867 0.008035 0.423E-08
|
||||
7 -551.9236117948 0.008041 0.839E-09
|
||||
8 -551.9236117969 0.008044 0.145E-09
|
||||
9 -551.9236117973 0.008045 0.234E-10
|
||||
====== ================ =========== ===========
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 18.511311 GB ] [ VIRT MEM : 27.896023 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 17784.228639 s ] [ CPU TIME: 1233469.543220 s ] <<<<< ..
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 8.823925 GB ] [ VIRT MEM : 15.862804 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 17785.174815 s ] [ CPU TIME: 1233477.035172 s ] <<<<< ..
|
||||
|
||||
* Energy of state 1 -551.9236117972656
|
||||
* S^2 of state 1 0.8045274754328070E-02
|
||||
* Saved determinants 10485760
|
||||
--------------------------------------------------------------------------------
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 8.036312 GB ] [ VIRT MEM : 14.189243 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 17920.320878 s ] [ CPU TIME: 1235255.516225 s ] <<<<< ..
|
||||
|
||||
* Number of generators 10479004
|
||||
|
||||
.. >>>>> [ RES MEM : 8.036312 GB ] [ VIRT MEM : 14.189243 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 17920.343959 s ] [ CPU TIME: 1235257.174318 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 10479004
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 950
|
||||
* PT2 Energy denominator -551.9236117972656
|
||||
|
||||
.. >>>>> [ RES MEM : 9.931404 GB ] [ VIRT MEM : 16.087528 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 17927.710312 s ] [ CPU TIME: 1235598.407659 s ] <<<<< ..
|
||||
|
||||
* Number of generators 10479004
|
||||
|
||||
.. >>>>> [ RES MEM : 9.931404 GB ] [ VIRT MEM : 16.087528 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 17927.732363 s ] [ CPU TIME: 1235598.429596 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 10479004
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 950
|
||||
* Number of tasks 11594029
|
||||
* Number of fragmented tasks 16845
|
||||
* Number of threads for PT2 72
|
||||
* Memory (Gb) 28.02398216381669
|
||||
========== ================= =========== =============== =============== =================
|
||||
Samples Energy Stat. Err Variance Norm Seconds
|
||||
========== ================= =========== =============== =============== =================
|
||||
3 -552.0276366208 0.168E-02 0.5265084413 0.0215926451 1389.8819
|
||||
4 -552.0278870997 0.113E-02 0.5287086621 0.0215998836 1676.6911
|
||||
5 -552.0270487943 0.124E-02 0.5253881651 0.0213874826 1965.8936
|
||||
6 -552.0273928952 0.114E-02 0.5274529773 0.0214499143 2250.4638
|
||||
7 -552.0267604411 0.116E-02 0.5243692587 0.0213224681 2432.7984
|
||||
8 -552.0267565879 0.981E-03 0.5247069714 0.0212913468 2704.6956
|
||||
9 -552.0263303679 0.937E-03 0.5215606341 0.0212404607 2932.6329
|
||||
10 -552.0261001879 0.868E-03 0.5205306439 0.0211917928 3040.2629
|
||||
12 -552.0259674263 0.761E-03 0.5193910751 0.0211884721 3342.5060
|
||||
13 -552.0259492701 0.694E-03 0.5184441880 0.0212242630 3374.4550
|
||||
14 -552.0263011623 0.735E-03 0.5199726073 0.0213018045 3592.6321
|
||||
15 -552.0260627482 0.725E-03 0.5186547375 0.0212606483 3800.4399
|
||||
17 -552.0260495601 0.701E-03 0.5182284377 0.0212663286 3827.5809
|
||||
18 -552.0259985101 0.662E-03 0.5183532805 0.0212410481 4000.3185
|
||||
19 -552.0260849666 0.632E-03 0.5189671098 0.0212521885 4223.3439
|
||||
20 -552.0260586249 0.581E-03 0.5188123838 0.0212540200 4486.4486
|
||||
22 -552.0259158499 0.550E-03 0.5184933887 0.0212085478 4569.5473
|
||||
23 -552.0259800081 0.522E-03 0.5189404513 0.0212174149 4640.6038
|
||||
24 -552.0262741128 0.581E-03 0.5203384015 0.0212809873 4771.8977
|
||||
25 -552.0264806482 0.595E-03 0.5216382971 0.0213112423 4863.6750
|
||||
27 -552.0264058873 0.557E-03 0.5215113238 0.0212933394 5129.7518
|
||||
28 -552.0264594244 0.539E-03 0.5219585384 0.0212985773 5362.2320
|
||||
29 -552.0265012158 0.512E-03 0.5219407080 0.0213165236 5444.1885
|
||||
30 -552.0267303185 0.546E-03 0.5230791980 0.0213609639 5704.7816
|
||||
32 -552.0267185459 0.515E-03 0.5229990585 0.0213638927 5885.2903
|
||||
33 -552.0268349599 0.509E-03 0.5236159329 0.0213851605 5969.0200
|
||||
34 -552.0268233484 0.494E-03 0.5234374847 0.0213872923 6212.1251
|
||||
35 -552.0268023117 0.480E-03 0.5232038433 0.0213877927 6301.6660
|
||||
36 -552.0268454564 0.475E-03 0.5232417475 0.0214015917 6340.3559
|
||||
37 -552.0268448819 0.462E-03 0.5231587083 0.0214035928 6384.8783
|
||||
38 -552.0268506608 0.450E-03 0.5229948958 0.0214110246 6394.6799
|
||||
39 -552.0268596573 0.438E-03 0.5227536332 0.0214240278 6441.9422
|
||||
40 -552.0268739824 0.427E-03 0.5228963304 0.0214239489 6552.0450
|
||||
41 -552.0271226251 0.439E-03 0.5242548639 0.0214693464 6690.5924
|
||||
42 -552.0271823814 0.433E-03 0.5247527796 0.0214750327 6836.3621
|
||||
43 -552.0272888495 0.436E-03 0.5253289303 0.0214942048 6987.0359
|
||||
44 -552.0273861897 0.437E-03 0.5256590129 0.0215197086 6996.6741
|
||||
45 -552.0274143040 0.423E-03 0.5258538386 0.0215235428 7018.7560
|
||||
46 -552.0275259927 0.429E-03 0.5263851314 0.0215499428 7110.6469
|
||||
47 -552.0274827038 0.422E-03 0.5260849619 0.0215443862 7262.7649
|
||||
48 -552.0275841024 0.431E-03 0.5266916754 0.0215602986 7374.7019
|
||||
50 -552.0276992016 0.423E-03 0.5273164608 0.0215820748 7482.4638
|
||||
51 -552.0276134016 0.416E-03 0.5270495491 0.0215593285 7626.9191
|
||||
53 -552.0275091107 0.406E-03 0.5265393129 0.0215358645 7650.4150
|
||||
54 -552.0275171540 0.406E-03 0.5265521692 0.0215380130 7702.6448
|
||||
55 -552.0275339672 0.399E-03 0.5266910585 0.0215383058 7824.4626
|
||||
56 -552.0275039060 0.393E-03 0.5265817265 0.0215311735 7850.9856
|
||||
58 -552.0275808167 0.384E-03 0.5269908157 0.0215470238 7961.9139
|
||||
60 -552.0276913980 0.375E-03 0.5274507399 0.0215730108 8004.0719
|
||||
61 -552.0276826486 0.369E-03 0.5275418207 0.0215669324 8029.0939
|
||||
62 -552.0276477094 0.365E-03 0.5273240821 0.0215616962 8125.0739
|
||||
65 -552.0277364917 0.367E-03 0.5277721115 0.0215787963 8159.7725
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3104,3 +3104,715 @@ Iter Energy S^2 Residual
|
||||
49 -279.5886186258 0.359E-03 0.9025248216 0.0258514897 559.0426
|
||||
51 -279.5886239905 0.347E-03 0.9020293620 0.0258654454 574.5576
|
||||
53 -279.5884808401 0.333E-03 0.9014122816 0.0258350894 579.7216
|
||||
54 -279.5886132763 0.353E-03 0.9020471940 0.0258647686 605.6295
|
||||
58 -279.5885730765 0.331E-03 0.9016002379 0.0258648325 610.9482
|
||||
60 -279.5885777338 0.333E-03 0.9015812048 0.0258670298 613.8186
|
||||
61 -279.5885389341 0.330E-03 0.9011776494 0.0258622964 629.5255
|
||||
63 -279.5885389234 0.319E-03 0.9006543063 0.0258803376 640.7546
|
||||
65 -279.5885091691 0.313E-03 0.9009131326 0.0258632344 659.3615
|
||||
68 -279.5885802989 0.303E-03 0.9013546952 0.0258773475 664.8625
|
||||
71 -279.5885201525 0.307E-03 0.9006802734 0.0258759712 691.2135
|
||||
73 -279.5884904965 0.299E-03 0.9005074059 0.0258708852 700.5367
|
||||
76 -279.5884151469 0.292E-03 0.9000443468 0.0258625870 710.4881
|
||||
77 -279.5883876990 0.290E-03 0.8998277188 0.0258593931 725.5657
|
||||
78 -279.5884199567 0.288E-03 0.9000676164 0.0258628736 727.1253
|
||||
79 -279.5883665568 0.289E-03 0.8996635416 0.0258564228 743.8109
|
||||
83 -279.5883543216 0.280E-03 0.9001511128 0.0258389012 748.0231
|
||||
84 -279.5883669762 0.277E-03 0.9001748282 0.0258423011 772.7939
|
||||
86 -279.5883808621 0.281E-03 0.9003891204 0.0258424503 781.2983
|
||||
========== ================= =========== =============== =============== =================
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 5.052418 GB ] [ VIRT MEM : 10.222061 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 1897.527664 s ] [ CPU TIME: 134246.635887 s ] <<<<< ..
|
||||
|
||||
* Number of generators 655356
|
||||
|
||||
.. >>>>> [ RES MEM : 5.052418 GB ] [ VIRT MEM : 10.222061 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 1897.529535 s ] [ CPU TIME: 134246.768883 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 655356
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 66
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
* Correlation ratio 0.8353584389149623
|
||||
|
||||
Summary at N_det = 655360
|
||||
-----------------------------------
|
||||
|
||||
# ============ =============================
|
||||
State 1
|
||||
# ============ =============================
|
||||
# E -279.44188510
|
||||
# PT2 -0.14649576 0.00028138
|
||||
# rPT2 -0.14280532 0.00027429
|
||||
#
|
||||
# E+PT2 -279.58838086 0.00028138
|
||||
# E+rPT2 -279.58469042 0.00027429
|
||||
# ============ =============================
|
||||
|
||||
N_det = 655360
|
||||
N_states = 1
|
||||
|
||||
* State 1
|
||||
< S^2 > = 2.267799619572368E-003
|
||||
E = -279.441885101884
|
||||
Variance = 0.900389120411148
|
||||
PT norm = 0.160755871807734
|
||||
PT2 = -0.146495760264071
|
||||
rPT2 = -0.142805320854366
|
||||
E+PT2 = -279.588380862148 +/- 2.813824631910326E-004
|
||||
E+rPT2 = -279.584690422739 +/- 2.742940332631743E-004
|
||||
|
||||
-----
|
||||
Energy components
|
||||
=================
|
||||
|
||||
State 1
|
||||
---------
|
||||
|
||||
Vnn = 212.107726554265
|
||||
Ven = -1076.24655249677
|
||||
Vee = 305.728470298047
|
||||
Vecp = 0.000000000000000E+000
|
||||
T = 278.968470542577
|
||||
|
||||
|
||||
|
||||
Extrapolated energies
|
||||
------------------------
|
||||
|
||||
|
||||
State 1
|
||||
|
||||
=========== ===================
|
||||
minimum PT2 Extrapolated energy
|
||||
=========== ===================
|
||||
-0.1496 -279.62472124
|
||||
-0.1753 -279.62555738
|
||||
-0.2261 -279.61911398
|
||||
-0.2901 -279.61780367
|
||||
-0.3581 -279.61728293
|
||||
-0.4236 -279.61707042
|
||||
-0.4829 -279.61722365
|
||||
=========== ===================
|
||||
|
||||
* Number of unique beta determinants 172063
|
||||
* Number of unique alpha determinants 176251
|
||||
|
||||
.. >>>>> [ RES MEM : 4.646748 GB ] [ VIRT MEM : 9.945747 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 1938.329154 s ] [ CPU TIME: 137152.368249 s ] <<<<< ..
|
||||
|
||||
|
||||
Davidson Diagonalization
|
||||
------------------------
|
||||
|
||||
* Number of states 1
|
||||
* Number of states in diagonalization 4
|
||||
* Number of determinants 1310720
|
||||
* Number of threads for diagonalization 72
|
||||
* Memory(Gb) 2.259078636765480
|
||||
|
||||
===== ================ =========== ===========
|
||||
Iter Energy S^2 Residual
|
||||
===== ================ =========== ===========
|
||||
1 -279.4418851067 0.002268 0.722E-03
|
||||
2 -279.4449901822 0.002774 0.118E-03
|
||||
3 -279.4451267524 0.002941 0.224E-04
|
||||
4 -279.4451815361 0.003193 0.699E-05
|
||||
5 -279.4451945199 0.003290 0.460E-06
|
||||
6 -279.4451956778 0.003287 0.128E-06
|
||||
7 -279.4451959204 0.003281 0.140E-07
|
||||
8 -279.4451959607 0.003278 0.307E-08
|
||||
9 -279.4451959675 0.003277 0.387E-09
|
||||
10 -279.4451959687 0.003276 0.656E-10
|
||||
====== ================ =========== ===========
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 5.542000 GB ] [ VIRT MEM : 11.071945 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 2329.602174 s ] [ CPU TIME: 164626.292799 s ] <<<<< ..
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 4.311550 GB ] [ VIRT MEM : 9.605625 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 2329.738832 s ] [ CPU TIME: 164631.656806 s ] <<<<< ..
|
||||
|
||||
* Energy of state 1 -279.4451959686795
|
||||
* S^2 of state 1 0.3276210815615312E-02
|
||||
* Saved determinants 1310720
|
||||
--------------------------------------------------------------------------------
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 4.323296 GB ] [ VIRT MEM : 9.620308 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 2361.813573 s ] [ CPU TIME: 164915.240035 s ] <<<<< ..
|
||||
|
||||
* Number of generators 1310712
|
||||
|
||||
.. >>>>> [ RES MEM : 4.323296 GB ] [ VIRT MEM : 9.620308 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 2361.817061 s ] [ CPU TIME: 164915.490826 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 1310712
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 132
|
||||
* PT2 Energy denominator -279.4451959686795
|
||||
|
||||
.. >>>>> [ RES MEM : 4.439808 GB ] [ VIRT MEM : 9.737988 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 2362.529580 s ] [ CPU TIME: 164965.792222 s ] <<<<< ..
|
||||
|
||||
* Number of generators 1310712
|
||||
|
||||
.. >>>>> [ RES MEM : 4.439808 GB ] [ VIRT MEM : 9.737988 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 2362.532888 s ] [ CPU TIME: 164966.030083 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 1310712
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 132
|
||||
* Number of tasks 1929960
|
||||
* Number of fragmented tasks 41016
|
||||
* Number of threads for PT2 72
|
||||
* Memory (Gb) 14.20576919704676
|
||||
========== ================= =========== =============== =============== =================
|
||||
Samples Energy Stat. Err Variance Norm Seconds
|
||||
========== ================= =========== =============== =============== =================
|
||||
3 -279.5907814091 0.256E-02 0.9080826047 0.0253634440 215.2868
|
||||
4 -279.5908411906 0.170E-02 0.9074955571 0.0253603229 233.8129
|
||||
5 -279.5899486545 0.160E-02 0.9031702582 0.0251981403 271.0718
|
||||
6 -279.5904828354 0.141E-02 0.9047809531 0.0252992362 273.9068
|
||||
7 -279.5901795080 0.128E-02 0.9018986655 0.0252769932 298.8584
|
||||
8 -279.5902862628 0.111E-02 0.9023778219 0.0252835821 348.3748
|
||||
10 -279.5904812118 0.875E-03 0.9024184856 0.0253640739 362.0388
|
||||
11 -279.5906545252 0.809E-03 0.9032581213 0.0253986784 372.0188
|
||||
12 -279.5905370024 0.746E-03 0.9017328968 0.0254054450 385.8498
|
||||
13 -279.5906121727 0.690E-03 0.9042742179 0.0253670542 442.3520
|
||||
14 -279.5906526171 0.653E-03 0.9051534341 0.0253638933 445.3029
|
||||
15 -279.5906329495 0.608E-03 0.9049573710 0.0253616567 477.4258
|
||||
17 -279.5906665659 0.550E-03 0.9056356645 0.0253571326 478.8898
|
||||
18 -279.5905768578 0.526E-03 0.9050356979 0.0253484412 527.3038
|
||||
19 -279.5903172704 0.562E-03 0.9031553101 0.0253120241 531.3908
|
||||
20 -279.5901374624 0.563E-03 0.9016185984 0.0252911874 532.6089
|
||||
21 -279.5898154062 0.612E-03 0.8997262170 0.0252242798 551.9372
|
||||
22 -279.5900218672 0.620E-03 0.9010251787 0.0252598619 571.5471
|
||||
23 -279.5898995381 0.605E-03 0.8999869459 0.0252429556 585.1872
|
||||
24 -279.5897010081 0.612E-03 0.8982394140 0.0252266363 589.4068
|
||||
25 -279.5896295998 0.591E-03 0.8972587772 0.0252272260 622.4838
|
||||
27 -279.5899751026 0.629E-03 0.9007449696 0.0252555043 641.5238
|
||||
28 -279.5898652501 0.616E-03 0.8992792212 0.0252569801 663.1155
|
||||
29 -279.5897842980 0.600E-03 0.8982327799 0.0252533010 703.2036
|
||||
31 -279.5896478738 0.561E-03 0.8982174780 0.0251946931 727.0338
|
||||
32 -279.5898310982 0.573E-03 0.8994261894 0.0252258886 747.9069
|
||||
33 -279.5899183701 0.562E-03 0.9003760425 0.0252322125 765.3658
|
||||
34 -279.5896847240 0.594E-03 0.8988620705 0.0251895489 789.0288
|
||||
35 -279.5896731891 0.577E-03 0.8986351611 0.0251905387 802.8908
|
||||
36 -279.5896887567 0.561E-03 0.8988098124 0.0251879113 827.3448
|
||||
39 -279.5898517748 0.535E-03 0.8991037420 0.0252393242 839.1434
|
||||
40 -279.5898045693 0.524E-03 0.8987616042 0.0252331249 865.9788
|
||||
41 -279.5898496037 0.513E-03 0.8995183081 0.0252250934 900.0039
|
||||
42 -279.5899270545 0.506E-03 0.8994908764 0.0252545060 910.5241
|
||||
43 -279.5898864875 0.496E-03 0.8987727612 0.0252580610 921.6298
|
||||
44 -279.5899614263 0.490E-03 0.8992350655 0.0252707783 957.0188
|
||||
47 -279.5897179841 0.453E-03 0.8979696761 0.0252194595 968.1138
|
||||
49 -279.5897150527 0.446E-03 0.8981179574 0.0252143891 983.3008
|
||||
50 -279.5898834622 0.468E-03 0.8995743491 0.0252333856 1035.1508
|
||||
52 -279.5901344719 0.489E-03 0.9010598934 0.0252769151 1039.1597
|
||||
53 -279.5901546690 0.475E-03 0.9007424238 0.0252966232 1049.5368
|
||||
54 -279.5902876394 0.485E-03 0.9013648106 0.0253235197 1054.9580
|
||||
56 -279.5902076900 0.471E-03 0.9006967751 0.0253155037 1059.9599
|
||||
58 -279.5900616646 0.467E-03 0.8994963212 0.0253006385 1110.3268
|
||||
61 -279.5900225332 0.449E-03 0.8995855163 0.0252841027 1138.5978
|
||||
63 -279.5901315147 0.439E-03 0.9003639955 0.0252971622 1152.7098
|
||||
65 -279.5901052860 0.429E-03 0.8999648985 0.0252979327 1161.1648
|
||||
67 -279.5900902395 0.421E-03 0.8997482370 0.0252981696 1164.4713
|
||||
69 -279.5900948639 0.409E-03 0.8997522395 0.0253006210 1179.1438
|
||||
70 -279.5900484544 0.406E-03 0.8991631325 0.0252989132 1201.3449
|
||||
71 -279.5900180787 0.401E-03 0.8990213204 0.0252926061 1233.3118
|
||||
72 -279.5899966396 0.396E-03 0.8990370905 0.0252875138 1236.6721
|
||||
73 -279.5900599628 0.396E-03 0.8992019171 0.0253039764 1239.8468
|
||||
74 -279.5900112659 0.373E-03 0.8986143685 0.0253053327 1255.9178
|
||||
75 -279.5900126431 0.368E-03 0.8986099282 0.0253045984 1289.8908
|
||||
78 -279.5901435777 0.364E-03 0.8998867406 0.0253150751 1298.3588
|
||||
79 -279.5901590765 0.360E-03 0.9000268600 0.0253165469 1323.4728
|
||||
80 -279.5901601154 0.356E-03 0.9000239573 0.0253168028 1336.1918
|
||||
81 -279.5901829892 0.352E-03 0.9000348312 0.0253231503 1340.2578
|
||||
84 -279.5901054345 0.343E-03 0.8991885675 0.0253181916 1353.3108
|
||||
85 -279.5901201270 0.339E-03 0.8993990939 0.0253190604 1380.0568
|
||||
86 -279.5900653981 0.340E-03 0.8987796327 0.0253169120 1391.4078
|
||||
87 -279.5900692386 0.336E-03 0.8988648000 0.0253180369 1416.8571
|
||||
91 -279.5899998927 0.317E-03 0.8983300517 0.0253076664 1419.3688
|
||||
92 -279.5900892534 0.326E-03 0.8988095356 0.0253245906 1478.6890
|
||||
96 -279.5899909347 0.320E-03 0.8979689079 0.0253157585 1483.1058
|
||||
98 -279.5899650034 0.315E-03 0.8977650140 0.0253119501 1517.7488
|
||||
100 -279.5900295610 0.314E-03 0.8982775437 0.0253205376 1549.7908
|
||||
104 -279.5899304408 0.313E-03 0.8978192558 0.0253028101 1552.9099
|
||||
105 -279.5899356045 0.310E-03 0.8977458351 0.0253057430 1574.6659
|
||||
108 -279.5899501094 0.305E-03 0.8975268312 0.0253145739 1603.3919
|
||||
113 -279.5899133057 0.297E-03 0.8973080673 0.0253073216 1665.7665
|
||||
114 -279.5899237727 0.294E-03 0.8973223053 0.0253102982 1679.8388
|
||||
118 -279.5900227340 0.291E-03 0.8982253445 0.0253160424 1689.5449
|
||||
120 -279.5900137632 0.287E-03 0.8982058778 0.0253150790 1692.6759
|
||||
121 -279.5900003247 0.285E-03 0.8981777110 0.0253119682 1723.3688
|
||||
123 -279.5899622701 0.281E-03 0.8977717092 0.0253087815 1725.0955
|
||||
124 -279.5899169578 0.283E-03 0.8974127976 0.0253030309 1756.8754
|
||||
126 -279.5899239994 0.279E-03 0.8975132342 0.0253034409 1772.5992
|
||||
128 -279.5899930761 0.286E-03 0.8981838067 0.0253098530 1780.0619
|
||||
131 -279.5900432578 0.285E-03 0.8983633293 0.0253208127 1814.8595
|
||||
========== ================= =========== =============== =============== =================
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 5.505871 GB ] [ VIRT MEM : 10.604328 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 4183.460868 s ] [ CPU TIME: 294987.005559 s ] <<<<< ..
|
||||
|
||||
* Number of generators 1310712
|
||||
|
||||
.. >>>>> [ RES MEM : 5.505871 GB ] [ VIRT MEM : 10.604328 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 4183.464192 s ] [ CPU TIME: 294987.244670 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 1310712
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 132
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
* Correlation ratio 0.8373989842148443
|
||||
|
||||
Summary at N_det = 1310720
|
||||
-----------------------------------
|
||||
|
||||
# ============ =============================
|
||||
State 1
|
||||
# ============ =============================
|
||||
# E -279.44519597
|
||||
# PT2 -0.14491532 0.00027905
|
||||
# rPT2 -0.14133462 0.00027216
|
||||
#
|
||||
# E+PT2 -279.59011129 0.00027905
|
||||
# E+rPT2 -279.58653059 0.00027216
|
||||
# ============ =============================
|
||||
|
||||
N_det = 1310720
|
||||
N_states = 1
|
||||
|
||||
* State 1
|
||||
< S^2 > = 3.276210815615312E-003
|
||||
E = -279.445195968679
|
||||
Variance = 0.898669613375416
|
||||
PT norm = 0.159169257231374
|
||||
PT2 = -0.144915316422793
|
||||
rPT2 = -0.141334624563736
|
||||
E+PT2 = -279.590111285102 +/- 2.790510610833282E-004
|
||||
E+rPT2 = -279.586530593243 +/- 2.721560282645250E-004
|
||||
|
||||
-----
|
||||
Energy components
|
||||
=================
|
||||
|
||||
State 1
|
||||
---------
|
||||
|
||||
Vnn = 212.107726554265
|
||||
Ven = -1076.24690352489
|
||||
Vee = 305.719189612342
|
||||
Vecp = 0.000000000000000E+000
|
||||
T = 278.974791389601
|
||||
|
||||
|
||||
|
||||
Extrapolated energies
|
||||
------------------------
|
||||
|
||||
|
||||
State 1
|
||||
|
||||
=========== ===================
|
||||
minimum PT2 Extrapolated energy
|
||||
=========== ===================
|
||||
-0.1428 -279.76337187
|
||||
-0.1496 -279.64238091
|
||||
-0.1753 -279.62903818
|
||||
-0.2261 -279.62108770
|
||||
-0.2901 -279.61916722
|
||||
-0.3581 -279.61836232
|
||||
-0.4236 -279.61798512
|
||||
=========== ===================
|
||||
|
||||
* Number of unique beta determinants 350317
|
||||
* Number of unique alpha determinants 353118
|
||||
|
||||
.. >>>>> [ RES MEM : 5.555584 GB ] [ VIRT MEM : 10.947002 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 4274.684725 s ] [ CPU TIME: 301432.978038 s ] <<<<< ..
|
||||
|
||||
|
||||
Davidson Diagonalization
|
||||
------------------------
|
||||
|
||||
* Number of states 1
|
||||
* Number of states in diagonalization 4
|
||||
* Number of determinants 2621440
|
||||
* Number of threads for diagonalization 72
|
||||
* Memory(Gb) 4.519852455705404
|
||||
|
||||
===== ================ =========== ===========
|
||||
Iter Energy S^2 Residual
|
||||
===== ================ =========== ===========
|
||||
1 -279.4451959689 0.003276 0.283E-03
|
||||
2 -279.4464897017 0.003600 0.121E-04
|
||||
3 -279.4465047364 0.003583 0.211E-05
|
||||
4 -279.4465082495 0.003597 0.372E-06
|
||||
5 -279.4465090873 0.003615 0.449E-07
|
||||
6 -279.4465091889 0.003612 0.109E-07
|
||||
7 -279.4465092108 0.003612 0.174E-08
|
||||
8 -279.4465092157 0.003612 0.314E-09
|
||||
9 -279.4465092164 0.003612 0.331E-10
|
||||
====== ================ =========== ===========
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 7.788891 GB ] [ VIRT MEM : 13.760967 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 5064.801369 s ] [ CPU TIME: 356873.195541 s ] <<<<< ..
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 5.445210 GB ] [ VIRT MEM : 10.829803 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 5065.082594 s ] [ CPU TIME: 356880.032408 s ] <<<<< ..
|
||||
|
||||
* Energy of state 1 -279.4465092163595
|
||||
* S^2 of state 1 0.3611673238466779E-02
|
||||
* Saved determinants 2621440
|
||||
--------------------------------------------------------------------------------
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 5.293255 GB ] [ VIRT MEM : 10.290844 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 5097.696168 s ] [ CPU TIME: 357348.881373 s ] <<<<< ..
|
||||
|
||||
* Number of generators 2621413
|
||||
|
||||
.. >>>>> [ RES MEM : 5.293255 GB ] [ VIRT MEM : 10.290844 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 5097.702505 s ] [ CPU TIME: 357349.336157 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 2621413
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 263
|
||||
* PT2 Energy denominator -279.4465092163595
|
||||
|
||||
.. >>>>> [ RES MEM : 5.571014 GB ] [ VIRT MEM : 10.569145 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 5099.355351 s ] [ CPU TIME: 357452.392767 s ] <<<<< ..
|
||||
|
||||
* Number of generators 2621413
|
||||
|
||||
.. >>>>> [ RES MEM : 5.571014 GB ] [ VIRT MEM : 10.569145 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 5099.361580 s ] [ CPU TIME: 357452.840370 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 2621413
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 263
|
||||
* Number of tasks 3664921
|
||||
* Number of fragmented tasks 41261
|
||||
* Number of threads for PT2 72
|
||||
* Memory (Gb) 28.40624064397067
|
||||
========== ================= =========== =============== =============== =================
|
||||
Samples Energy Stat. Err Variance Norm Seconds
|
||||
========== ================= =========== =============== =============== =================
|
||||
3 -279.5902553406 0.166E-02 0.8864538748 0.0252507966 366.0866
|
||||
4 -279.5909396982 0.132E-02 0.8919910416 0.0253465791 391.8526
|
||||
5 -279.5908552329 0.100E-02 0.8935809541 0.0252802047 474.5075
|
||||
6 -279.5913333842 0.953E-03 0.8986054968 0.0253009844 507.6232
|
||||
7 -279.5917596291 0.849E-03 0.9029375785 0.0253301187 550.4731
|
||||
8 -279.5911896084 0.940E-03 0.8989649770 0.0252592891 611.3567
|
||||
9 -279.5912392525 0.827E-03 0.9001748740 0.0252563111 685.2445
|
||||
12 -279.5912663130 0.994E-03 0.9041030326 0.0251410600 747.8845
|
||||
13 -279.5909331518 0.974E-03 0.9009838903 0.0251144923 792.5405
|
||||
14 -279.5906440209 0.947E-03 0.8996260207 0.0250587389 821.4005
|
||||
15 -279.5908305468 0.901E-03 0.9007029872 0.0250900481 878.7906
|
||||
17 -279.5904691715 0.838E-03 0.8976495137 0.0250497217 905.7368
|
||||
18 -279.5903543929 0.798E-03 0.8953887771 0.0250623312 947.0162
|
||||
19 -279.5904980441 0.768E-03 0.8968707954 0.0250658945 998.5195
|
||||
20 -279.5900153841 0.875E-03 0.8922276555 0.0250315634 1023.6856
|
||||
21 -279.5899062356 0.839E-03 0.8906769266 0.0250293206 1057.5542
|
||||
22 -279.5897821676 0.809E-03 0.8901976235 0.0250027626 1121.0987
|
||||
23 -279.5896557262 0.783E-03 0.8893869614 0.0249787943 1141.7814
|
||||
24 -279.5896319223 0.750E-03 0.8886235886 0.0249904280 1169.0012
|
||||
25 -279.5898944419 0.767E-03 0.8907681587 0.0250179247 1176.7736
|
||||
26 -279.5898937761 0.736E-03 0.8909206752 0.0250152015 1226.1145
|
||||
27 -279.5899196010 0.709E-03 0.8913026582 0.0250159735 1270.0915
|
||||
28 -279.5901471992 0.720E-03 0.8941795796 0.0250250515 1291.5585
|
||||
29 -279.5901747050 0.724E-03 0.8936901875 0.0250443445 1324.7076
|
||||
30 -279.5902589532 0.705E-03 0.8940614189 0.0250640289 1378.4398
|
||||
31 -279.5902957358 0.682E-03 0.8943215648 0.0250727778 1428.8395
|
||||
33 -279.5905096217 0.664E-03 0.8952432032 0.0251153592 1517.8064
|
||||
34 -279.5904697822 0.645E-03 0.8948765707 0.0251090260 1529.6204
|
||||
35 -279.5905145255 0.628E-03 0.8958245373 0.0250966750 1576.5885
|
||||
36 -279.5906886503 0.621E-03 0.8970831064 0.0251194187 1598.8575
|
||||
38 -279.5905964435 0.592E-03 0.8964950875 0.0251023402 1623.4305
|
||||
39 -279.5907101559 0.588E-03 0.8970491077 0.0251274617 1682.9601
|
||||
41 -279.5907204606 0.559E-03 0.8972184038 0.0251219595 1735.4856
|
||||
42 -279.5906704055 0.548E-03 0.8966189441 0.0251201716 1792.8725
|
||||
43 -279.5906695761 0.535E-03 0.8968193644 0.0251149495 1815.0855
|
||||
44 -279.5906520038 0.516E-03 0.8968761728 0.0251069231 1834.0026
|
||||
45 -279.5906582109 0.504E-03 0.8967520285 0.0251120131 1846.4036
|
||||
47 -279.5906282462 0.486E-03 0.8964790876 0.0251127494 1895.0988
|
||||
48 -279.5906923135 0.480E-03 0.8971292509 0.0251172234 1955.2349
|
||||
50 -279.5906242969 0.463E-03 0.8971302353 0.0250930380 1965.0770
|
||||
51 -279.5907579042 0.473E-03 0.8978230602 0.0251173197 1999.5905
|
||||
52 -279.5906226222 0.468E-03 0.8966736512 0.0251020809 2061.3075
|
||||
53 -279.5905922135 0.460E-03 0.8963761053 0.0251001194 2078.1239
|
||||
54 -279.5907066374 0.466E-03 0.8970467081 0.0251204256 2084.1844
|
||||
55 -279.5907182762 0.458E-03 0.8967764957 0.0251304403 2130.2587
|
||||
58 -279.5906750625 0.461E-03 0.8962600354 0.0251297554 2182.3955
|
||||
61 -279.5906266699 0.436E-03 0.8962270923 0.0251132204 2187.7345
|
||||
62 -279.5906400042 0.429E-03 0.8962388407 0.0251176564 2242.9275
|
||||
63 -279.5906737980 0.424E-03 0.8963381478 0.0251273036 2297.7899
|
||||
65 -279.5905788257 0.419E-03 0.8956320835 0.0251153597 2299.5436
|
||||
67 -279.5905921498 0.408E-03 0.8956757052 0.0251163482 2312.5145
|
||||
68 -279.5905828191 0.402E-03 0.8956706206 0.0251129320 2327.1745
|
||||
69 -279.5905723192 0.396E-03 0.8956098998 0.0251095650 2384.4825
|
||||
70 -279.5906035175 0.391E-03 0.8958943211 0.0251137536 2413.1643
|
||||
71 -279.5905164222 0.396E-03 0.8951548684 0.0251026359 2439.6416
|
||||
75 -279.5904018956 0.385E-03 0.8942852276 0.0250926298 2484.0115
|
||||
77 -279.5904074389 0.376E-03 0.8939981381 0.0251010655 2566.9175
|
||||
78 -279.5903911762 0.372E-03 0.8938417211 0.0250996435 2608.1134
|
||||
79 -279.5903345274 0.371E-03 0.8934238230 0.0250923529 2627.0039
|
||||
80 -279.5903128986 0.367E-03 0.8932278368 0.0250913629 2630.1463
|
||||
84 -279.5902277402 0.360E-03 0.8924293876 0.0250826335 2684.5395
|
||||
85 -279.5902561173 0.356E-03 0.8926998385 0.0250841573 2692.4946
|
||||
86 -279.5902520698 0.352E-03 0.8927457855 0.0250812575 2757.5108
|
||||
88 -279.5901873892 0.354E-03 0.8920785506 0.0250810188 2760.6995
|
||||
90 -279.5902573578 0.357E-03 0.8925248140 0.0250926259 2802.4201
|
||||
91 -279.5902407734 0.353E-03 0.8925766554 0.0250861224 2835.6244
|
||||
93 -279.5902553448 0.346E-03 0.8926524179 0.0250874775 2874.7177
|
||||
95 -279.5902493675 0.339E-03 0.8925333337 0.0250886601 2877.2285
|
||||
96 -279.5902758748 0.337E-03 0.8928404234 0.0250914097 2933.0874
|
||||
97 -279.5903073599 0.335E-03 0.8930938350 0.0250954318 2963.0387
|
||||
101 -279.5902466036 0.326E-03 0.8925367681 0.0250872387 2966.5935
|
||||
103 -279.5902289910 0.331E-03 0.8924853341 0.0250810268 3050.9235
|
||||
104 -279.5902397718 0.328E-03 0.8926158978 0.0250812922 3085.2660
|
||||
107 -279.5902114234 0.321E-03 0.8920298021 0.0250853807 3098.6110
|
||||
108 -279.5901761283 0.320E-03 0.8916166469 0.0250843728 3122.2786
|
||||
111 -279.5901612112 0.312E-03 0.8916498219 0.0250817893 3124.2115
|
||||
112 -279.5901461677 0.310E-03 0.8914540589 0.0250820417 3151.7020
|
||||
113 -279.5901425645 0.307E-03 0.8914296507 0.0250819060 3234.0705
|
||||
115 -279.5901333595 0.303E-03 0.8914067428 0.0250805392 3272.7836
|
||||
117 -279.5901185919 0.298E-03 0.8910762924 0.0250832958 3281.1595
|
||||
120 -279.5901596705 0.289E-03 0.8914289114 0.0250849824 3376.2000
|
||||
124 -279.5900845560 0.285E-03 0.8910663907 0.0250695886 3446.8626
|
||||
125 -279.5900943011 0.282E-03 0.8910477129 0.0250724256 3461.0634
|
||||
126 -279.5901027163 0.280E-03 0.8910584907 0.0250744667 3486.5925
|
||||
128 -279.5900558426 0.281E-03 0.8906843512 0.0250688854 3516.4612
|
||||
132 -279.5901179755 0.278E-03 0.8909180986 0.0250830637 3576.4133
|
||||
135 -279.5901476238 0.275E-03 0.8911200953 0.0250854412 3580.3212
|
||||
========== ================= =========== =============== =============== =================
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 7.588139 GB ] [ VIRT MEM : 12.150955 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 8690.923964 s ] [ CPU TIME: 612084.342559 s ] <<<<< ..
|
||||
|
||||
* Number of generators 2621413
|
||||
|
||||
.. >>>>> [ RES MEM : 7.588139 GB ] [ VIRT MEM : 12.150955 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 8690.930209 s ] [ CPU TIME: 612084.791419 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 2621413
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 263
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
* Correlation ratio 0.8388114261006351
|
||||
|
||||
Summary at N_det = 2621440
|
||||
-----------------------------------
|
||||
|
||||
# ============ =============================
|
||||
State 1
|
||||
# ============ =============================
|
||||
# E -279.44650922
|
||||
# PT2 -0.14363841 0.00027450
|
||||
# rPT2 -0.14012335 0.00026778
|
||||
#
|
||||
# E+PT2 -279.59014762 0.00027450
|
||||
# E+rPT2 -279.58663257 0.00026778
|
||||
# ============ =============================
|
||||
|
||||
N_det = 2621440
|
||||
N_states = 1
|
||||
|
||||
* State 1
|
||||
< S^2 > = 3.611673238466779E-003
|
||||
E = -279.446509216359
|
||||
Variance = 0.891120095325872
|
||||
PT norm = 0.158383841295008
|
||||
PT2 = -0.143638407465106
|
||||
rPT2 = -0.140123351375753
|
||||
E+PT2 = -279.590147623825 +/- 2.745000932680898E-004
|
||||
E+rPT2 = -279.586632567735 +/- 2.677826474164006E-004
|
||||
|
||||
-----
|
||||
Energy components
|
||||
=================
|
||||
|
||||
State 1
|
||||
---------
|
||||
|
||||
Vnn = 212.107726554265
|
||||
Ven = -1076.24787660243
|
||||
Vee = 305.716149267490
|
||||
Vecp = 0.000000000000000E+000
|
||||
T = 278.977491564315
|
||||
|
||||
|
||||
|
||||
Extrapolated energies
|
||||
------------------------
|
||||
|
||||
|
||||
State 1
|
||||
|
||||
=========== ===================
|
||||
minimum PT2 Extrapolated energy
|
||||
=========== ===================
|
||||
-0.1413 -279.59842925
|
||||
-0.1428 -279.69098876
|
||||
-0.1496 -279.64406308
|
||||
-0.1753 -279.63008999
|
||||
-0.2261 -279.62194706
|
||||
-0.2901 -279.61983513
|
||||
-0.3581 -279.61892953
|
||||
=========== ===================
|
||||
|
||||
* Number of unique beta determinants 653931
|
||||
* Number of unique alpha determinants 669217
|
||||
|
||||
.. >>>>> [ RES MEM : 7.288197 GB ] [ VIRT MEM : 12.814701 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 8928.837828 s ] [ CPU TIME: 628729.706509 s ] <<<<< ..
|
||||
|
||||
|
||||
Davidson Diagonalization
|
||||
------------------------
|
||||
|
||||
* Number of states 1
|
||||
* Number of states in diagonalization 4
|
||||
* Number of determinants 5242880
|
||||
* Number of threads for diagonalization 72
|
||||
* Memory(Gb) 8.930220462381840
|
||||
|
||||
===== ================ =========== ===========
|
||||
Iter Energy S^2 Residual
|
||||
===== ================ =========== ===========
|
||||
1 -279.4465092170 0.003612 0.309E-03
|
||||
2 -279.4479654490 0.004059 0.115E-04
|
||||
3 -279.4479801001 0.004094 0.216E-05
|
||||
4 -279.4479842459 0.004152 0.473E-06
|
||||
5 -279.4479855987 0.004199 0.880E-07
|
||||
6 -279.4479857888 0.004203 0.138E-07
|
||||
7 -279.4479858179 0.004201 0.242E-08
|
||||
8 -279.4479858245 0.004200 0.396E-09
|
||||
9 -279.4479858254 0.004200 0.482E-10
|
||||
====== ================ =========== ===========
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 11.798035 GB ] [ VIRT MEM : 18.499657 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 11014.865923 s ] [ CPU TIME: 774308.088746 s ] <<<<< ..
|
||||
|
||||
|
||||
.. >>>>> [ RES MEM : 6.954472 GB ] [ VIRT MEM : 12.482063 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 11015.350339 s ] [ CPU TIME: 774315.234888 s ] <<<<< ..
|
||||
|
||||
* Energy of state 1 -279.4479858253895
|
||||
* S^2 of state 1 0.4199707323998547E-02
|
||||
* Saved determinants 5242880
|
||||
--------------------------------------------------------------------------------
|
||||
Using pt2-matching weight in selection
|
||||
# PT2 weight 1.000000
|
||||
# Total weight 1.000000
|
||||
|
||||
.. >>>>> [ RES MEM : 6.887737 GB ] [ VIRT MEM : 12.007427 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 11083.693587 s ] [ CPU TIME: 775194.271239 s ] <<<<< ..
|
||||
|
||||
* Number of generators 5242764
|
||||
|
||||
.. >>>>> [ RES MEM : 6.887737 GB ] [ VIRT MEM : 12.007427 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 11083.705710 s ] [ CPU TIME: 775195.142356 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 5242764
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 525
|
||||
* PT2 Energy denominator -279.4479858253895
|
||||
|
||||
.. >>>>> [ RES MEM : 7.533367 GB ] [ VIRT MEM : 12.267441 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 11087.449234 s ] [ CPU TIME: 775387.892543 s ] <<<<< ..
|
||||
|
||||
* Number of generators 5242764
|
||||
|
||||
.. >>>>> [ RES MEM : 7.533367 GB ] [ VIRT MEM : 12.267441 GB ] <<<<< ..
|
||||
.. >>>>> [ WALL TIME: 11087.460769 s ] [ CPU TIME: 775387.903991 s ] <<<<< ..
|
||||
|
||||
* Number of selectors 5242764
|
||||
* Number of comb teeth 100
|
||||
* pt2_n_tasks_max 525
|
||||
* Number of tasks 6977164
|
||||
* Number of fragmented tasks 41584
|
||||
* Number of threads for PT2 72
|
||||
* Memory (Gb) 29.34312137320638
|
||||
========== ================= =========== =============== =============== =================
|
||||
Samples Energy Stat. Err Variance Norm Seconds
|
||||
========== ================= =========== =============== =============== =================
|
||||
3 -279.5903380167 0.102E-02 0.8859061553 0.0247349805 627.5137
|
||||
4 -279.5905868216 0.733E-03 0.8869489945 0.0248185652 799.8572
|
||||
5 -279.5912331524 0.886E-03 0.8895550617 0.0249608355 926.7800
|
||||
6 -279.5915981435 0.810E-03 0.8944668566 0.0249611645 1051.7385
|
||||
7 -279.5910827929 0.952E-03 0.8915494612 0.0248879180 1163.0713
|
||||
8 -279.5905499195 0.988E-03 0.8841364845 0.0248991012 1330.5765
|
||||
9 -279.5909892687 0.979E-03 0.8879788341 0.0249434005 1425.7551
|
||||
10 -279.5911733019 0.893E-03 0.8909412563 0.0249371347 1459.7523
|
||||
11 -279.5904771135 0.108E-02 0.8875145086 0.0247899977 1548.1433
|
||||
12 -279.5906697714 0.974E-03 0.8884340168 0.0248307974 1671.4274
|
||||
13 -279.5910261583 0.966E-03 0.8895682419 0.0249129896 1730.2852
|
||||
14 -279.5909897659 0.893E-03 0.8899900880 0.0248822831 1865.2473
|
||||
15 -279.5911896510 0.855E-03 0.8923916357 0.0248865983 1993.2033
|
||||
17 -279.5917556879 0.952E-03 0.8977751102 0.0249320639 2039.9705
|
||||
18 -279.5917335785 0.897E-03 0.8971654384 0.0249517188 2129.5878
|
||||
19 -279.5918844011 0.861E-03 0.8977234891 0.0249825380 2257.8423
|
||||
20 -279.5914728549 0.885E-03 0.8949401324 0.0249147659 2326.1661
|
||||
21 -279.5913688832 0.848E-03 0.8938587778 0.0249137225 2354.3283
|
||||
22 -279.5915858453 0.837E-03 0.8952696757 0.0249541226 2448.6183
|
||||
23 -279.5915375241 0.801E-03 0.8948776381 0.0249504202 2507.5403
|
||||
24 -279.5915181902 0.767E-03 0.8948644842 0.0249445501 2616.3393
|
||||
25 -279.5912302713 0.791E-03 0.8922637288 0.0249136883 2671.4103
|
||||
26 -279.5911505772 0.764E-03 0.8919071961 0.0248963570 2697.1223
|
||||
27 -279.5909859867 0.753E-03 0.8898688926 0.0248970601 2843.7559
|
||||
28 -279.5908714710 0.735E-03 0.8895619492 0.0248634470 2934.8078
|
||||
29 -279.5910704996 0.722E-03 0.8899994935 0.0249241935 3066.6373
|
||||
30 -279.5911093695 0.699E-03 0.8901971215 0.0249336161 3144.6723
|
||||
31 -279.5910968140 0.676E-03 0.8899363621 0.0249345468 3213.3575
|
||||
32 -279.5911138671 0.654E-03 0.8896298207 0.0249467998 3312.4913
|
||||
33 -279.5910006780 0.644E-03 0.8892706489 0.0249130319 3363.1503
|
||||
34 -279.5910380083 0.626E-03 0.8897124176 0.0249101574 3507.6123
|
||||
35 -279.5909289575 0.590E-03 0.8888055672 0.0248964439 3581.0333
|
||||
36 -279.5911116692 0.602E-03 0.8901712118 0.0249245327 3659.6473
|
||||
37 -279.5910828244 0.586E-03 0.8901510982 0.0249147867 3744.3953
|
||||
38 -279.5911257228 0.572E-03 0.8905530725 0.0249154980 3746.0564
|
||||
39 -279.5912577207 0.573E-03 0.8911591312 0.0249422602 3842.5560
|
||||
40 -279.5912091533 0.560E-03 0.8910072594 0.0249312233 3895.9874
|
||||
41 -279.5911511562 0.549E-03 0.8904466222 0.0249274830 3974.0963
|
||||
42 -279.5911151157 0.537E-03 0.8902211487 0.0249187684 4070.9723
|
||||
43 -279.5910011172 0.537E-03 0.8894778818 0.0249026870 4163.7894
|
||||
44 -279.5910215731 0.507E-03 0.8895628769 0.0249098131 4167.8004
|
||||
45 -279.5909397018 0.502E-03 0.8887294443 0.0249028007 4267.7437
|
||||
46 -279.5908557820 0.498E-03 0.8879903430 0.0248928922 4275.3512
|
||||
47 -279.5907800960 0.494E-03 0.8875875380 0.0248794627 4452.8574
|
||||
50 -279.5908936168 0.462E-03 0.8882465335 0.0249044322 4553.6657
|
||||
51 -279.5908841409 0.453E-03 0.8881083842 0.0249046282 4629.0916
|
||||
52 -279.5907844590 0.455E-03 0.8877322297 0.0248819086 4695.8314
|
||||
54 -279.5906719870 0.447E-03 0.8869822444 0.0248625095 4783.0762
|
||||
55 -279.5905741746 0.449E-03 0.8862093625 0.0248503737 4899.6868
|
||||
58 -279.5906430137 0.440E-03 0.8867912609 0.0248588716 4960.9977
|
||||
60 -279.5904561282 0.443E-03 0.8857250549 0.0248235249 5057.5087
|
||||
61 -279.5903882523 0.441E-03 0.8852495906 0.0248113428 5070.0314
|
||||
62 -279.5903965117 0.434E-03 0.8854318422 0.0248098372 5071.5981
|
||||
|
||||
Loading…
Reference in New Issue
Block a user