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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec

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This commit is contained in:
Pierre-Francois Loos 2020-11-30 10:33:56 +01:00
commit 868ae255ea
16 changed files with 119136 additions and 2 deletions
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Data/CC_cc-pvdz.txt
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@ -175,7 +175,7 @@ CC3 -231.581387684239189 -0.859142698599615
CC4 -231.582831060510870 -0.860586074871286
CCSD -231.544033762253434 -0.821788776613854
CCSDT -231.580171299040643 -0.857926313401076
CCSDTQ -231.582610176865614 -0.860365191225800
CCSDTQ -231.582610176865614 -0.860365191225800
CCSD(T) -231.5797739 -0.8575289144
========

403
benzene/cc-pvdz/benzene.restart.nofci.out
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@ -230,3 +230,406 @@ H 1.000000 0.000000 2.473042 0.000000
.. >>>>> [ RES MEM : 12.752995 GB ] [ VIRT MEM : 20.520325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 392.476138 s ] [ CPU TIME: 5638.561971 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18146.716562 s ] [ CPU TIME: 1205737.667761 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18146.744969 s ] [ CPU TIME: 1205737.668826 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18146.817247 s ] [ CPU TIME: 1205737.670345 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18146.817524 s ] [ CPU TIME: 1205737.670563 s ] <<<<< ..
* Nuclear repulsion energy 203.8798185608473
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18146.878238 s ] [ CPU TIME: 1205737.672090 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.670597 GB ] [ VIRT MEM : 28.838196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18149.292224 s ] [ CPU TIME: 1205778.909959 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 17.670597 GB ] [ VIRT MEM : 28.838196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18149.328860 s ] [ CPU TIME: 1205778.910698 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.670597 GB ] [ VIRT MEM : 28.838196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18149.370681 s ] [ CPU TIME: 1205778.912150 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 18.920631 GB ] [ VIRT MEM : 30.088200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18150.325070 s ] [ CPU TIME: 1205779.853548 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18151.593547 s ] [ CPU TIME: 1205870.894454 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18151.623326 s ] [ CPU TIME: 1205873.004400 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18151.645204 s ] [ CPU TIME: 1205874.554355 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18151.645576 s ] [ CPU TIME: 1205874.581364 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41942967
* Number of threads for diagonalization 72
* Memory(Gb) 66.30273018032312
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4374386521 0.006565 0.338E-10
2 -231.4374386523 0.006565 0.121E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 44.858036 GB ] [ VIRT MEM : 78.557899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53592.005389 s ] [ CPU TIME: 3599496.559910 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.920677 GB ] [ VIRT MEM : 30.120380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53594.219560 s ] [ CPU TIME: 3599503.505670 s ] <<<<< ..
* Energy of state 1 -231.4374386522564
* S^2 of state 1 0.6564858179610653E-02
* Saved determinants 41942967
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 17.358463 GB ] [ VIRT MEM : 28.558880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54059.212208 s ] [ CPU TIME: 3603657.710186 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 17.358463 GB ] [ VIRT MEM : 28.558880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54059.264825 s ] [ CPU TIME: 3603657.710900 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 15.161163 GB ] [ VIRT MEM : 21.016567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54078.950267 s ] [ CPU TIME: 3604088.843516 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.161163 GB ] [ VIRT MEM : 21.016567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54078.974203 s ] [ CPU TIME: 3604090.534110 s ] <<<<< ..
* Number of generators 41928531
.. >>>>> [ RES MEM : 15.161163 GB ] [ VIRT MEM : 21.016567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54079.065454 s ] [ CPU TIME: 3604097.088087 s ] <<<<< ..
* Number of selectors 41928531
* Number of comb teeth 100
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.4374386522564
.. >>>>> [ RES MEM : 26.412098 GB ] [ VIRT MEM : 32.269875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54107.892962 s ] [ CPU TIME: 3605335.545224 s ] <<<<< ..
* Number of generators 41928531
.. >>>>> [ RES MEM : 26.412098 GB ] [ VIRT MEM : 32.269875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54107.980296 s ] [ CPU TIME: 3605335.632338 s ] <<<<< ..
* Number of selectors 41928531
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42670581
* Number of fragmented tasks 12385
* Number of threads for PT2 72
* Memory (Gb) 45.22153195876628
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 108
Active MOs:
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 52.810612 GB ] [ VIRT MEM : 58.700779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54249.476026 s ] [ CPU TIME: 3606861.972906 s ] <<<<< ..
3 -231.5172565633 0.406E-03 0.6115476823 0.0107034870 5005.4436
4 -231.5173125110 0.279E-03 0.6121703179 0.0106941931 6097.7633
5 -231.5178089165 0.673E-03 0.6175964915 0.0107388876 7057.2226
6 -231.5179183736 0.540E-03 0.6171355474 0.0107750328 8135.2676
7 -231.5183272570 0.633E-03 0.6216775461 0.0108124793 8840.8934
8 -231.5186645590 0.645E-03 0.6256875096 0.0108410946 9746.6453
9 -231.5180980548 0.714E-03 0.6209811994 0.0107635018 10579.6840
10 -231.5182542854 0.647E-03 0.6227075773 0.0107759275 10695.0867
11 -231.5185249536 0.639E-03 0.6250424612 0.0108121170 10974.3735
12 -231.5186538264 0.597E-03 0.6260635520 0.0108307902 11684.6959
13 -231.5184531051 0.585E-03 0.6242188563 0.0108095717 11850.6248
14 -231.5188806953 0.695E-03 0.6279654832 0.0108611093 12482.3416
15 -231.5192337110 0.743E-03 0.6315374711 0.0108995590 12997.6909
16 -231.5190906542 0.709E-03 0.6305455227 0.0108771190 13167.4299
17 -231.5192265575 0.680E-03 0.6312791520 0.0108998495 13307.4379
18 -231.5192585727 0.637E-03 0.6314724412 0.0109036828 13696.6693
19 -231.5191922454 0.606E-03 0.6310841288 0.0108955440 14412.5987
20 -231.5189849418 0.607E-03 0.6293307072 0.0108698542 15194.3835
21 -231.5189656611 0.577E-03 0.6291701641 0.0108671926 15433.1758
22 -231.5187651849 0.587E-03 0.6273902136 0.0108442592 15589.5383
23 -231.5184088494 0.656E-03 0.6241329234 0.0108054213 15730.1198
24 -231.5185107858 0.636E-03 0.6247379283 0.0108217380 16077.5317
25 -231.5183738336 0.625E-03 0.6232620815 0.0108095436 16274.2678
26 -231.5183255497 0.602E-03 0.6225863697 0.0108089905 16400.1262
27 -231.5182814936 0.581E-03 0.6216514189 0.0108120606 17063.7253
28 -231.5183899183 0.570E-03 0.6227112888 0.0108228327 17705.7226
29 -231.5184604228 0.543E-03 0.6231502901 0.0108331832 18231.0558
30 -231.5185024661 0.526E-03 0.6238735457 0.0108325495 18820.2387
31 -231.5185211771 0.509E-03 0.6239913315 0.0108356990 18981.6667
32 -231.5184452650 0.499E-03 0.6230284914 0.0108307467 19500.0312
33 -231.5184588478 0.491E-03 0.6231925849 0.0108305694 19729.7632
34 -231.5184340372 0.477E-03 0.6231097363 0.0108252899 20320.1937
35 -231.5185405538 0.471E-03 0.6240191868 0.0108366303 20565.5767
36 -231.5186242732 0.465E-03 0.6247002293 0.0108473167 20813.4728
37 -231.5185419411 0.460E-03 0.6237964984 0.0108400153 20956.9720
38 -231.5185542154 0.447E-03 0.6239473171 0.0108410937 21426.8087
40 -231.5183890602 0.433E-03 0.6225340487 0.0108200859 21657.9568
41 -231.5182987212 0.432E-03 0.6217353584 0.0108093625 21928.6114
42 -231.5182630463 0.423E-03 0.6213980755 0.0108050649 22427.9145
43 -231.5182931149 0.414E-03 0.6217572230 0.0108066900 22971.9819
44 -231.5182946053 0.404E-03 0.6218388389 0.0108058164 23470.8837
46 -231.5182905733 0.382E-03 0.6219866344 0.0108037041 23807.2278
47 -231.5183185643 0.375E-03 0.6220848999 0.0108091430 23819.0108
48 -231.5182616997 0.372E-03 0.6215956116 0.0108015637 23993.7917
49 -231.5182922828 0.350E-03 0.6217844672 0.0108063361 24258.7347
50 -231.5183187436 0.339E-03 0.6219426878 0.0108103241 24479.6747
51 -231.5183309605 0.332E-03 0.6219655871 0.0108130313 24684.3085
52 -231.5182489559 0.336E-03 0.6212924448 0.0108025741 24848.0015
53 -231.5182016052 0.327E-03 0.6210083686 0.0107947585 25235.6067
54 -231.5181703763 0.323E-03 0.6207904070 0.0107901772 25346.6637
55 -231.5181645579 0.317E-03 0.6206610632 0.0107905363 25451.9388
56 -231.5181151751 0.323E-03 0.6202037400 0.0107847003 25955.3532
59 -231.5181248027 0.319E-03 0.6201335377 0.0107882128 26099.3098
61 -231.5181420309 0.326E-03 0.6204549703 0.0107884238 26163.5693
62 -231.5181640333 0.322E-03 0.6205513162 0.0107920998 26705.9317
64 -231.5181944231 0.312E-03 0.6207424059 0.0107959940 26888.4603
65 -231.5182257573 0.309E-03 0.6210618116 0.0107994824 27041.7797
67 -231.5181974540 0.302E-03 0.6207734103 0.0107966731 27184.1387
69 -231.5183106180 0.286E-03 0.6219344779 0.0108078485 27238.6191
70 -231.5183288163 0.283E-03 0.6220387170 0.0108104884 27727.7316
72 -231.5183474119 0.279E-03 0.6220991772 0.0108138624 27898.1658
73 -231.5183549758 0.275E-03 0.6222311861 0.0108136989 27984.3137
75 -231.5184099377 0.266E-03 0.6225685694 0.0108224091 28104.4647
76 -231.5183938159 0.263E-03 0.6224469539 0.0108204995 28242.3227
77 -231.5184006283 0.260E-03 0.6224376863 0.0108221118 28368.3497
78 -231.5184152833 0.257E-03 0.6225628048 0.0108238354 28567.6271
79 -231.5183910851 0.255E-03 0.6223297936 0.0108213505 28596.1693
80 -231.5183692275 0.253E-03 0.6221646315 0.0108183782 28813.7081
81 -231.5183588498 0.250E-03 0.6221015184 0.0108172798 28890.1310
82 -231.5183430420 0.245E-03 0.6219027699 0.0108162692 29084.1520
83 -231.5183495119 0.242E-03 0.6219557702 0.0108172805 29102.9870
84 -231.5183955394 0.243E-03 0.6223359330 0.0108230809 29255.4038
85 -231.5184454092 0.245E-03 0.6228492894 0.0108280778 29381.0338
86 -231.5184382408 0.243E-03 0.6227236555 0.0108279405 29577.6674
87 -231.5184868403 0.239E-03 0.6230851496 0.0108349387 29746.2792
89 -231.5184622817 0.235E-03 0.6227676309 0.0108335453 29957.0640
91 -231.5184382238 0.230E-03 0.6225699651 0.0108299948 30157.9987
92 -231.5184663701 0.229E-03 0.6228863084 0.0108321807 30311.6014
93 -231.5184684912 0.227E-03 0.6228915968 0.0108324364 30502.7642
94 -231.5185156611 0.220E-03 0.6233490969 0.0108375755 30600.2981
96 -231.5185329704 0.218E-03 0.6234298972 0.0108409547 30721.6019
97 -231.5185427951 0.216E-03 0.6235543209 0.0108415556 30850.6413
98 -231.5185642185 0.214E-03 0.6237372548 0.0108439078 30982.3738
100 -231.5185221882 0.212E-03 0.6233068185 0.0108396661 31116.4947
103 -231.5184366301 0.198E-03 0.6228782110 0.0108257937 31247.8655
104 -231.5184268673 0.197E-03 0.6228195147 0.0108243613 31560.4625
105 -231.5184254755 0.195E-03 0.6228179062 0.0108239227 31723.2796
107 -231.5184448044 0.203E-03 0.6230998222 0.0108250510 31737.7359
108 -231.5184089431 0.201E-03 0.6226681098 0.0108228053 31782.0581
109 -231.5183953169 0.200E-03 0.6225183532 0.0108215423 31889.5107
110 -231.5184182817 0.199E-03 0.6227655861 0.0108234708 31948.9668
111 -231.5184024454 0.198E-03 0.6226128301 0.0108219546 32109.9028
112 -231.5183912052 0.197E-03 0.6225047459 0.0108206424 32241.2897
113 -231.5183827476 0.195E-03 0.6223747982 0.0108206787 32372.7198
114 -231.5184248450 0.198E-03 0.6227588515 0.0108253898 32529.1974
115 -231.5184326300 0.196E-03 0.6228170863 0.0108263965 32599.5502
117 -231.5184146267 0.194E-03 0.6226966455 0.0108243201 32609.4941
118 -231.5184176158 0.192E-03 0.6227533005 0.0108241841 32775.9756
119 -231.5184155080 0.191E-03 0.6227641548 0.0108235087 32788.1162
120 -231.5183893703 0.191E-03 0.6225134061 0.0108206039 33001.3665
122 -231.5183576141 0.191E-03 0.6222119678 0.0108172129 33180.5449
123 -231.5183684061 0.189E-03 0.6222853308 0.0108187514 33353.8949
124 -231.5183878621 0.189E-03 0.6224161512 0.0108219871 33585.6188
125 -231.5183875140 0.187E-03 0.6224241054 0.0108215661 33765.1729
126 -231.5183678709 0.188E-03 0.6222046183 0.0108203724 33966.7303
127 -231.5183951768 0.189E-03 0.6224770324 0.0108229592 33974.4757
128 -231.5183851514 0.187E-03 0.6224005458 0.0108215675 34153.9509
129 -231.5183748463 0.186E-03 0.6222740532 0.0108207351 34205.4480
131 -231.5183578974 0.186E-03 0.6220670381 0.0108194637 34369.8197
132 -231.5183677920 0.185E-03 0.6221234806 0.0108209828 34456.5816
134 -231.5184543036 0.183E-03 0.6229477133 0.0108303094 34580.6429
135 -231.5184741220 0.183E-03 0.6231854354 0.0108318978 34684.7398
136 -231.5184743378 0.182E-03 0.6231511942 0.0108323051 34775.2469
137 -231.5184819714 0.180E-03 0.6232374097 0.0108330298 34991.0097
138 -231.5184575435 0.181E-03 0.6230083783 0.0108303731 35141.8959
139 -231.5184594776 0.180E-03 0.6230175567 0.0108305057 35171.4735
140 -231.5184646279 0.178E-03 0.6230355957 0.0108314358 35174.2193
141 -231.5184873898 0.178E-03 0.6232387558 0.0108340214 35315.6600
142 -231.5184891239 0.178E-03 0.6232111080 0.0108347965 35402.7188
143 -231.5184983623 0.177E-03 0.6233069151 0.0108357758 35573.6762
144 -231.5184790824 0.177E-03 0.6231184580 0.0108337759 35654.7996
145 -231.5184826799 0.175E-03 0.6231855809 0.0108338752 35713.7589
146 -231.5184929096 0.174E-03 0.6232621685 0.0108351940 35830.5401
147 -231.5184851759 0.173E-03 0.6232110851 0.0108340326 35981.8069
148 -231.5184908267 0.172E-03 0.6232600154 0.0108347642 36093.5259
149 -231.5184954204 0.171E-03 0.6233413609 0.0108347022 36221.2486
151 -231.5184370305 0.169E-03 0.6228470091 0.0108275007 36410.2378
152 -231.5184398243 0.168E-03 0.6228690452 0.0108279759 36539.2852
153 -231.5184331488 0.167E-03 0.6227904341 0.0108274104 36700.5587
154 -231.5184291564 0.166E-03 0.6227342631 0.0108272821 36869.0280
155 -231.5184276270 0.165E-03 0.6227415259 0.0108268896 36999.8127
156 -231.5184257920 0.164E-03 0.6227443681 0.0108263669 37084.5561
157 -231.5184196757 0.163E-03 0.6226681687 0.0108259275 37198.5490
158 -231.5184104578 0.162E-03 0.6225750030 0.0108248759 37344.1130
159 -231.5184074200 0.161E-03 0.6225330314 0.0108247114 37434.2842
160 -231.5184153390 0.160E-03 0.6225823438 0.0108258353 37544.6073
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.286263 GB ] [ VIRT MEM : 33.756062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91810.215447 s ] [ CPU TIME: 6211779.300126 s ] <<<<< ..
* Number of generators 41928531
.. >>>>> [ RES MEM : 30.286263 GB ] [ VIRT MEM : 33.756062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91810.308797 s ] [ CPU TIME: 6211779.393191 s ] <<<<< ..
* Number of selectors 41928531
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8992724968165425
Summary at N_det = 41942967
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.43743865
# PT2 -0.08097611 0.00015933
# rPT2 -0.08010884 0.00015762
#
# E+PT2 -231.51841476 0.00015933
# E+rPT2 -231.51754749 0.00015762
# ============ =============================
N_det = 41942967
N_states = 1
* State 1
< S^2 > = 6.564858179610653E-003
E = -231.437438652256
Variance = 0.622542156628514
PT norm = 0.104049000201236
PT2 = -8.097610907630559E-002
rPT2 = -8.010883524930425E-002
E+PT2 = -231.518414761333 +/- 1.593284180235083E-004
E+rPT2 = -231.517547487506 +/- 1.576219719071716E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 30.229542 GB ] [ VIRT MEM : 33.702663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91832.802044 s ] [ CPU TIME: 6212964.307097 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 203.879818560847
Ven = -945.246929179831
Vee = 278.708279820737
Vecp = 0.000000000000000E+000
T = 231.221392145991
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 30.225338 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92315.772369 s ] [ CPU TIME: 6247473.295251 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 30.225376 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92315.798540 s ] [ CPU TIME: 6247475.141347 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 30.225388 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92315.820964 s ] [ CPU TIME: 6247476.727456 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 30.225391 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92316.089187 s ] [ CPU TIME: 6247491.537811 s ] <<<<< ..
* Number of unique beta determinants 5326600
* Number of unique alpha determinants 5444874

263
cyclopentadiene/cc-pvdz/cyclopentadiene.localized.nofci.out
View File

@ -4486,3 +4486,266 @@ Iter Energy S^2 Residual
5 -193.4336985644 0.005143 0.481E-07
6 -193.4336988472 0.005144 0.118E-07
7 -193.4336989128 0.005144 0.312E-08
8 -193.4336989290 0.005144 0.702E-09
9 -193.4336989326 0.005144 0.177E-09
10 -193.4336989334 0.005144 0.455E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 73.300304 GB ] [ VIRT MEM : 100.467098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 292567.412516 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 32.362808 GB ] [ VIRT MEM : 52.027138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 292571.598330 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -193.4336989334457
* S^2 of state 1 0.5143696155383150E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.249340 GB ] [ VIRT MEM : 45.603046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293152.222011 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41932451
.. >>>>> [ RES MEM : 30.249340 GB ] [ VIRT MEM : 45.603046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293152.316125 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41932451
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4336989334457
.. >>>>> [ RES MEM : 36.814507 GB ] [ VIRT MEM : 51.232288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293186.075843 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41932451
.. >>>>> [ RES MEM : 36.814507 GB ] [ VIRT MEM : 51.232288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293186.166914 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41932451
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42604215
* Number of fragmented tasks 16241
* Number of threads for PT2 72
* Memory (Gb) 27.66306602496654
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4993537879 0.240E-02 0.5028659551 0.0088237686 4338.1459
4 -193.4985529184 0.182E-02 0.4926796487 0.0087817538 5269.4197
5 -193.4985390083 0.133E-02 0.4925187069 0.0087790129 6044.7152
6 -193.4986349622 0.106E-02 0.4920591520 0.0088086452 6865.7730
7 -193.4982198489 0.102E-02 0.4887166193 0.0087512462 7540.3471
8 -193.4986357668 0.976E-03 0.4924590404 0.0088025998 8397.2568
9 -193.4983236042 0.930E-03 0.4897383535 0.0087632909 9109.8168
10 -193.4984203466 0.764E-03 0.4909144145 0.0087706022 9295.3809
11 -193.4983171688 0.697E-03 0.4903505031 0.0087510258 9496.2141
12 -193.4984570577 0.644E-03 0.4913501430 0.0087715986 10047.8043
13 -193.4984276273 0.594E-03 0.4918064243 0.0087580538 10334.5765
14 -193.4985289319 0.526E-03 0.4921848270 0.0087763589 10896.1968
15 -193.4987275320 0.529E-03 0.4936139400 0.0088047911 11236.2683
16 -193.4987079920 0.491E-03 0.4934724447 0.0088021171 11285.3258
17 -193.4987671713 0.465E-03 0.4937635508 0.0088111623 11450.0461
18 -193.4984834118 0.505E-03 0.4915602967 0.0087731647 11839.5681
19 -193.4985532389 0.482E-03 0.4920460765 0.0087824803 12444.1372
20 -193.4985930142 0.459E-03 0.4923886202 0.0087877758 12981.5565
21 -193.4984274798 0.466E-03 0.4909713439 0.0087683938 13331.0383
22 -193.4984499919 0.445E-03 0.4913313992 0.0087695145 13368.0534
23 -193.4985848833 0.446E-03 0.4925909602 0.0087842483 13558.1093
24 -193.4985600163 0.435E-03 0.4923232113 0.0087826118 13953.4040
25 -193.4985211663 0.419E-03 0.4922253954 0.0087750318 14163.8499
26 -193.4984902803 0.404E-03 0.4921458540 0.0087694265 14233.9699
27 -193.4985234835 0.353E-03 0.4924636800 0.0087716379 14752.3517
28 -193.4986198142 0.354E-03 0.4931149217 0.0087852427 15165.2786
29 -193.4985169153 0.352E-03 0.4922653175 0.0087717849 15578.2766
30 -193.4986196760 0.356E-03 0.4930256229 0.0087863280 16013.8937
31 -193.4986380913 0.344E-03 0.4932566874 0.0087876775 16250.8501
32 -193.4985184914 0.354E-03 0.4922313310 0.0087727769 16580.4226
33 -193.4985101144 0.327E-03 0.4920001761 0.0087741124 16815.7259
34 -193.4985054752 0.318E-03 0.4919781574 0.0087735923 17259.3337
35 -193.4984983729 0.303E-03 0.4920515899 0.0087705506 17487.3844
36 -193.4984926545 0.295E-03 0.4919042619 0.0087707147 17701.8220
37 -193.4985521081 0.289E-03 0.4922886932 0.0087803649 17790.8108
38 -193.4985267603 0.283E-03 0.4921224499 0.0087767822 18058.7451
39 -193.4984712611 0.281E-03 0.4917482054 0.0087689566 18110.5070
40 -193.4984503181 0.266E-03 0.4915852332 0.0087661749 18383.3057
41 -193.4984729277 0.260E-03 0.4920115158 0.0087653776 18723.8340
42 -193.4984697647 0.254E-03 0.4919796193 0.0087650400 19030.5214
43 -193.4985121652 0.252E-03 0.4922774127 0.0087715532 19434.0545
44 -193.4985576442 0.239E-03 0.4927027879 0.0087767166 19755.6546
46 -193.4986233910 0.224E-03 0.4931587798 0.0087865828 20038.5558
47 -193.4985975547 0.221E-03 0.4928476372 0.0087849894 20171.1303
48 -193.4985657943 0.218E-03 0.4924980870 0.0087825656 20717.7616
50 -193.4985315190 0.217E-03 0.4920618217 0.0087813967 20792.0297
51 -193.4984824325 0.218E-03 0.4915985447 0.0087757298 20970.5048
52 -193.4984506369 0.216E-03 0.4912283611 0.0087732467 21141.0227
53 -193.4984532284 0.212E-03 0.4912266844 0.0087735759 21239.8727
54 -193.4984268193 0.208E-03 0.4909127367 0.0087714019 21462.0437
55 -193.4983939864 0.207E-03 0.4906467678 0.0087669237 21641.9690
56 -193.4983944406 0.203E-03 0.4905801580 0.0087680978 21989.6631
58 -193.4983834756 0.196E-03 0.4904608835 0.0087666768 22071.4230
59 -193.4983787695 0.193E-03 0.4905331111 0.0087642580 22282.7327
60 -193.4984531640 0.190E-03 0.4911078850 0.0087745544 22398.3028
62 -193.4984641058 0.185E-03 0.4911055366 0.0087773041 22482.7838
63 -193.4984807916 0.182E-03 0.4912956495 0.0087784851 22750.4640
64 -193.4985001224 0.181E-03 0.4914669914 0.0087809681 22985.0029
65 -193.4985104649 0.178E-03 0.4916185731 0.0087815240 23008.7832
67 -193.4984637199 0.177E-03 0.4912103383 0.0087756593 23020.3941
68 -193.4984623303 0.174E-03 0.4912271589 0.0087756252 23250.3527
69 -193.4984517141 0.174E-03 0.4912012790 0.0087734625 23376.1337
70 -193.4984925865 0.176E-03 0.4914698739 0.0087795850 23404.0668
71 -193.4985614592 0.187E-03 0.4920732259 0.0087880534 23707.4603
72 -193.4985767471 0.185E-03 0.4922681032 0.0087889305 23788.7448
74 -193.4985073797 0.186E-03 0.4917430126 0.0087792502 23962.8191
75 -193.4985013135 0.184E-03 0.4916089589 0.0087799458 24038.4393
76 -193.4984663057 0.185E-03 0.4912763335 0.0087763582 24163.1820
77 -193.4984517317 0.183E-03 0.4911323190 0.0087745935 24288.0487
78 -193.4984533527 0.181E-03 0.4911447881 0.0087747571 24535.1678
80 -193.4984421334 0.172E-03 0.4910190339 0.0087739988 24724.1137
81 -193.4984511039 0.170E-03 0.4910792847 0.0087754712 24782.6341
82 -193.4984440511 0.168E-03 0.4910145351 0.0087747541 24929.9562
83 -193.4984529383 0.166E-03 0.4911173017 0.0087754959 25020.1455
84 -193.4984451944 0.165E-03 0.4910122587 0.0087751297 25109.5571
85 -193.4984441765 0.163E-03 0.4909737854 0.0087753490 25263.1644
86 -193.4984665516 0.162E-03 0.4911598462 0.0087781246 25483.0498
87 -193.4984435838 0.162E-03 0.4909561833 0.0087753658 25616.3507
89 -193.4984569303 0.159E-03 0.4910377340 0.0087775912 25737.0907
90 -193.4984958737 0.160E-03 0.4913752037 0.0087825472 25767.3313
91 -193.4985079168 0.159E-03 0.4915195559 0.0087834056 25948.4970
92 -193.4984883761 0.158E-03 0.4913726699 0.0087807220 26095.4097
93 -193.4984941401 0.157E-03 0.4914413806 0.0087812136 26202.6507
94 -193.4985048869 0.155E-03 0.4915444498 0.0087825415 26267.6829
95 -193.4985083524 0.154E-03 0.4915876974 0.0087826401 26339.4427
96 -193.4985279172 0.153E-03 0.4918072811 0.0087842397 26451.4751
97 -193.4985109835 0.153E-03 0.4917015334 0.0087816646 26601.5449
98 -193.4985117858 0.145E-03 0.4917595580 0.0087813055 26714.9840
100 -193.4985039481 0.142E-03 0.4916441650 0.0087811796 26860.6791
101 -193.4985020782 0.141E-03 0.4916186329 0.0087811824 26908.2017
103 -193.4985017024 0.138E-03 0.4916889896 0.0087800528 27121.0927
104 -193.4984924715 0.137E-03 0.4916093769 0.0087787943 27268.4062
105 -193.4985258351 0.140E-03 0.4918977612 0.0087827920 27493.5875
107 -193.4985184017 0.137E-03 0.4918466651 0.0087815242 27527.6260
108 -193.4985271824 0.136E-03 0.4919579593 0.0087820345 27554.5542
109 -193.4985330141 0.135E-03 0.4920217052 0.0087826132 27674.5797
110 -193.4985506316 0.135E-03 0.4922544980 0.0087835353 27899.3216
111 -193.4985541700 0.134E-03 0.4923050532 0.0087838576 27913.8069
112 -193.4985540139 0.133E-03 0.4923674080 0.0087829198 28030.0180
113 -193.4985446318 0.132E-03 0.4922754682 0.0087819068 28130.2873
114 -193.4985419058 0.131E-03 0.4922880272 0.0087809808 28397.4438
116 -193.4985531293 0.129E-03 0.4924299941 0.0087813371 28460.5271
117 -193.4985581861 0.128E-03 0.4924904352 0.0087816067 28573.6296
118 -193.4985772546 0.128E-03 0.4926421344 0.0087841817 28627.1689
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 39.477123 GB ] [ VIRT MEM : 53.577129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321968.567860 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41932451
.. >>>>> [ RES MEM : 39.477123 GB ] [ VIRT MEM : 53.577129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321968.655392 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41932451
* 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 0.9067506490515795
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.43369893
# PT2 -0.06487832 0.00012836
# rPT2 -0.06431338 0.00012724
#
# E+PT2 -193.49857725 0.00012836
# E+rPT2 -193.49801231 0.00012724
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 5.143696155383150E-003
E = -193.433698933446
Variance = 0.492642134380830
PT norm = 9.372396569397727E-002
PT2 = -6.487832113393965E-002
rPT2 = -6.431338070912919E-002
E+PT2 = -193.498577254580 +/- 1.283578545518244E-004
E+rPT2 = -193.498012314155 +/- 1.272401539145258E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.965366953059
Vee = 219.385653251562
Vecp = 0.000000000000000E+000
T = 193.255999106512
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0662 -193.57644075
-0.0678 -193.55332126
-0.0686 -193.55409444
-0.0696 -193.55360506
-0.0702 -193.55685702
-0.0728 -193.55320080
-0.0768 -193.55253038
=========== ===================
* Number of unique beta determinants 4685533
* Number of unique alpha determinants 4758402
.. >>>>> [ RES MEM : 49.540859 GB ] [ VIRT MEM : 64.471619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 393199.275336 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83885093
* Number of threads for diagonalization 72
* Memory(Gb) 125.3058736585081
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4336986768 0.005144 0.865E-03
2 -193.4406912480 0.006439 0.141E-03
3 -193.4409451779 0.006702 0.220E-04
4 -193.4409829783 0.006801 0.129E-05
5 -193.4409885352 0.006816 0.200E-06
6 -193.4409897360 0.006815 0.582E-07
7 -193.4409900604 0.006816 0.162E-07

17056
cyclopentadiene/cc-pvdz/slurm-498044.out
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File diff suppressed because it is too large Load Diff

412
furan/cc-pvdz/furan.restart.nofci.out
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@ -228,3 +228,415 @@ H 1.000000 0.000000 -1.371462 1.837134
.. >>>>> [ RES MEM : 12.438072 GB ] [ VIRT MEM : 20.190895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 428.926462 s ] [ CPU TIME: 5943.216483 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16911.217369 s ] [ CPU TIME: 1121099.774030 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16911.250431 s ] [ CPU TIME: 1121099.775238 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16911.321432 s ] [ CPU TIME: 1121099.776489 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16911.321704 s ] [ CPU TIME: 1121099.776700 s ] <<<<< ..
* Nuclear repulsion energy 161.1082298389516
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16911.369483 s ] [ CPU TIME: 1121099.778272 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.296101 GB ] [ VIRT MEM : 27.396664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16913.809086 s ] [ CPU TIME: 1121141.662661 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.296101 GB ] [ VIRT MEM : 27.396664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16913.833528 s ] [ CPU TIME: 1121141.663451 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.296101 GB ] [ VIRT MEM : 27.396664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16913.888646 s ] [ CPU TIME: 1121141.664694 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.545380 GB ] [ VIRT MEM : 28.646179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16914.855473 s ] [ CPU TIME: 1121142.605409 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16916.019800 s ] [ CPU TIME: 1121223.384305 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16916.057355 s ] [ CPU TIME: 1121226.044820 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16916.072350 s ] [ CPU TIME: 1121227.107573 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16916.073490 s ] [ CPU TIME: 1121227.188574 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41919613
* Number of threads for diagonalization 72
* Memory(Gb) 64.86538222059608
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.3053983822 0.005385 0.604E-10
2 -229.3053983824 0.005385 0.203E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.465809 GB ] [ VIRT MEM : 77.089996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49294.614230 s ] [ CPU TIME: 3310566.691945 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.542820 GB ] [ VIRT MEM : 28.678356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49296.870372 s ] [ CPU TIME: 3310574.597201 s ] <<<<< ..
* Energy of state 1 -229.3053983824009
* S^2 of state 1 0.5384533727503459E-02
* Saved determinants 41919613
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 15.983261 GB ] [ VIRT MEM : 27.117348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49788.014154 s ] [ CPU TIME: 3315619.129910 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 15.983261 GB ] [ VIRT MEM : 27.117348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49788.043603 s ] [ CPU TIME: 3315619.160020 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.100742 GB ] [ VIRT MEM : 20.669945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49808.293130 s ] [ CPU TIME: 3316067.223349 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.100742 GB ] [ VIRT MEM : 20.669945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49808.295972 s ] [ CPU TIME: 3316067.427714 s ] <<<<< ..
* Number of generators 41898310
.. >>>>> [ RES MEM : 14.100742 GB ] [ VIRT MEM : 20.669945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49808.386839 s ] [ CPU TIME: 3316073.954015 s ] <<<<< ..
* Number of selectors 41898310
* Number of comb teeth 100
* Number of core MOs 5
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.3053983824009
.. >>>>> [ RES MEM : 25.343914 GB ] [ VIRT MEM : 31.918858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49836.864906 s ] [ CPU TIME: 3317276.019835 s ] <<<<< ..
* Number of generators 41898310
.. >>>>> [ RES MEM : 25.343914 GB ] [ VIRT MEM : 31.918858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49836.951587 s ] [ CPU TIME: 3317276.106259 s ] <<<<< ..
* Number of selectors 41898310
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42358543
* Number of fragmented tasks 8832
* Number of threads for PT2 72
* Memory (Gb) 22.30611666180193
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 85
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 40.288963 GB ] [ VIRT MEM : 46.922520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49978.185107 s ] [ CPU TIME: 3318684.841482 s ] <<<<< ..
3 -229.3721040386 0.355E-02 0.5610687264 0.0082750870 3763.0638
4 -229.3707874515 0.251E-02 0.5438780037 0.0081950467 4413.5613
5 -229.3713311025 0.190E-02 0.5479190738 0.0082759093 5132.6952
6 -229.3715276577 0.158E-02 0.5509509739 0.0082737906 5839.8262
7 -229.3710208216 0.141E-02 0.5467719913 0.0082080779 6324.9708
8 -229.3709613746 0.116E-02 0.5461341931 0.0082045352 6974.1793
9 -229.3703281466 0.118E-02 0.5391088928 0.0081477001 7541.4590
10 -229.3700119322 0.112E-02 0.5364457854 0.0081074661 7913.3159
12 -229.3698499534 0.939E-03 0.5353585149 0.0080801939 8227.3772
13 -229.3698710441 0.862E-03 0.5343939882 0.0080970777 8397.3200
14 -229.3699150415 0.798E-03 0.5341591549 0.0081134276 8765.3476
15 -229.3696400651 0.793E-03 0.5308041304 0.0080915780 9077.5750
16 -229.3696514342 0.712E-03 0.5311109732 0.0080855454 9228.5883
17 -229.3697346306 0.673E-03 0.5315739419 0.0080998757 9323.9032
18 -229.3699001329 0.634E-03 0.5328075698 0.0081239969 9518.8264
19 -229.3698355287 0.603E-03 0.5323613747 0.0081139299 10011.7917
20 -229.3697600404 0.567E-03 0.5311948115 0.0081139419 10468.3468
21 -229.3697816414 0.539E-03 0.5310512184 0.0081216157 10758.6147
23 -229.3699009550 0.520E-03 0.5320098067 0.0081357739 10937.4523
24 -229.3698943328 0.498E-03 0.5322519163 0.0081305325 11026.4182
25 -229.3698783283 0.456E-03 0.5319230345 0.0081317732 11128.8062
26 -229.3699944108 0.454E-03 0.5331373017 0.0081440649 11366.3571
27 -229.3699769176 0.437E-03 0.5324324674 0.0081498840 11735.6729
28 -229.3699450592 0.423E-03 0.5319281454 0.0081487933 12162.6689
29 -229.3698468786 0.399E-03 0.5306902463 0.0081426503 12375.6281
30 -229.3698939364 0.388E-03 0.5309643937 0.0081498140 12688.2240
31 -229.3698247205 0.382E-03 0.5300252886 0.0081468911 12850.7019
32 -229.3698216764 0.369E-03 0.5300425264 0.0081455538 13151.6775
33 -229.3697569284 0.359E-03 0.5293099112 0.0081396322 13258.6721
34 -229.3696627983 0.361E-03 0.5281692879 0.0081326860 13593.2539
35 -229.3696497958 0.350E-03 0.5278344939 0.0081338472 13703.1840
36 -229.3696272944 0.341E-03 0.5275447247 0.0081317179 14000.6781
38 -229.3695430091 0.336E-03 0.5267938489 0.0081212442 14306.8632
41 -229.3696122914 0.316E-03 0.5274146684 0.0081281792 14536.8309
42 -229.3695473189 0.315E-03 0.5269542596 0.0081191147 14825.4030
43 -229.3695656106 0.308E-03 0.5271849393 0.0081200003 15071.7880
44 -229.3695422619 0.302E-03 0.5270142086 0.0081165629 15416.6512
46 -229.3696173805 0.295E-03 0.5277743624 0.0081242241 15492.0823
47 -229.3695967220 0.290E-03 0.5275348508 0.0081226891 15519.0122
48 -229.3696021011 0.280E-03 0.5275277293 0.0081240066 15835.7896
50 -229.3695939573 0.268E-03 0.5272395434 0.0081258330 15925.9771
51 -229.3695904853 0.263E-03 0.5272087739 0.0081263853 16012.5980
52 -229.3695946225 0.259E-03 0.5272973616 0.0081257403 16105.6309
53 -229.3695831772 0.254E-03 0.5272439373 0.0081237077 16167.9610
54 -229.3695719815 0.249E-03 0.5271428473 0.0081223281 16295.4958
55 -229.3696129830 0.247E-03 0.5275145018 0.0081270718 16425.0043
56 -229.3695975464 0.243E-03 0.5273969775 0.0081246752 16456.8970
58 -229.3695481981 0.234E-03 0.5270596798 0.0081171772 16579.1833
59 -229.3695205437 0.232E-03 0.5267365923 0.0081147746 16585.0668
60 -229.3694889992 0.230E-03 0.5263699700 0.0081120459 16632.0147
61 -229.3695026310 0.226E-03 0.5264959572 0.0081139001 16707.4880
62 -229.3694989603 0.223E-03 0.5264639012 0.0081134590 16821.0669
63 -229.3695643142 0.229E-03 0.5270735124 0.0081205357 17004.8774
67 -229.3695171123 0.226E-03 0.5268863477 0.0081122588 17025.9389
68 -229.3695035846 0.223E-03 0.5267770600 0.0081106426 17120.3330
69 -229.3695322250 0.222E-03 0.5270892557 0.0081134591 17251.4591
70 -229.3695180597 0.219E-03 0.5269332071 0.0081123394 17337.1802
71 -229.3694822306 0.217E-03 0.5265927791 0.0081082291 17389.2340
72 -229.3694609720 0.215E-03 0.5263483528 0.0081063731 17401.3873
73 -229.3694665677 0.212E-03 0.5263688447 0.0081070982 17488.6279
74 -229.3695392840 0.222E-03 0.5273664445 0.0081116473 17608.8423
75 -229.3695641445 0.220E-03 0.5276024796 0.0081145862 17757.5376
77 -229.3696306249 0.219E-03 0.5281776991 0.0081228744 17849.4530
78 -229.3696185394 0.217E-03 0.5279940564 0.0081225073 17983.1878
80 -229.3695689950 0.214E-03 0.5274661837 0.0081175616 18145.8609
81 -229.3695898477 0.213E-03 0.5276630639 0.0081197231 18150.1747
82 -229.3695723440 0.211E-03 0.5274694853 0.0081180354 18248.4192
83 -229.3695563286 0.209E-03 0.5272701632 0.0081166594 18307.2031
84 -229.3695727213 0.207E-03 0.5274531212 0.0081183357 18411.3173
85 -229.3695494467 0.205E-03 0.5272178610 0.0081154325 18466.6298
86 -229.3695601421 0.203E-03 0.5273326770 0.0081162966 18554.5368
87 -229.3695914315 0.203E-03 0.5276102117 0.0081198165 18659.4322
89 -229.3696251350 0.201E-03 0.5279800769 0.0081228830 18746.3178
90 -229.3696100681 0.196E-03 0.5278300742 0.0081213665 18773.0427
91 -229.3696210781 0.195E-03 0.5279647360 0.0081224508 19010.3259
93 -229.3696210871 0.191E-03 0.5280130971 0.0081214586 19078.2813
94 -229.3696129076 0.189E-03 0.5278824528 0.0081212921 19090.0883
95 -229.3695733041 0.187E-03 0.5274547236 0.0081171836 19093.8152
96 -229.3695639185 0.185E-03 0.5273643794 0.0081162238 19226.6555
97 -229.3695508331 0.184E-03 0.5272264548 0.0081149117 19339.9954
98 -229.3695369426 0.183E-03 0.5270778908 0.0081136795 19376.0497
100 -229.3695460743 0.180E-03 0.5271279307 0.0081152010 19467.1798
101 -229.3695671057 0.179E-03 0.5273421260 0.0081173919 19498.1894
103 -229.3695070532 0.177E-03 0.5267442178 0.0081115992 19653.3830
104 -229.3694819204 0.177E-03 0.5264726627 0.0081093499 19781.3881
105 -229.3694878435 0.175E-03 0.5265082438 0.0081100580 19900.4368
107 -229.3694823772 0.169E-03 0.5264436188 0.0081098827 19988.1530
110 -229.3695120121 0.167E-03 0.5267490749 0.0081126669 20065.5638
111 -229.3695029726 0.165E-03 0.5266910684 0.0081115086 20182.0962
112 -229.3695111766 0.164E-03 0.5268336414 0.0081117490 20195.2690
113 -229.3695121703 0.162E-03 0.5268508978 0.0081118106 20276.0724
114 -229.3695186179 0.161E-03 0.5268889592 0.0081128389 20406.0146
115 -229.3695162438 0.159E-03 0.5268550432 0.0081127871 20439.5039
116 -229.3694964687 0.159E-03 0.5266656678 0.0081105653 20441.4319
117 -229.3694855984 0.158E-03 0.5265593888 0.0081095193 20465.1540
118 -229.3694703115 0.158E-03 0.5263851466 0.0081081956 20501.0286
119 -229.3694476619 0.158E-03 0.5261525406 0.0081059559 20535.7599
120 -229.3694486549 0.157E-03 0.5261612798 0.0081060115 20659.2229
121 -229.3694672491 0.155E-03 0.5263379733 0.0081081475 20678.5013
122 -229.3694498919 0.155E-03 0.5261037303 0.0081072279 20720.2955
123 -229.3694727350 0.155E-03 0.5263457143 0.0081094760 20887.6368
124 -229.3694670146 0.154E-03 0.5262556684 0.0081092432 21087.4032
126 -229.3694489235 0.152E-03 0.5260232277 0.0081081043 21263.6867
128 -229.3694466173 0.151E-03 0.5260213085 0.0081074163 21341.4360
129 -229.3694583170 0.147E-03 0.5261130899 0.0081091309 21366.3623
131 -229.3694716776 0.145E-03 0.5263409932 0.0081094983 21436.5491
132 -229.3694862401 0.145E-03 0.5264740297 0.0081110009 21474.8234
133 -229.3695091058 0.146E-03 0.5267392108 0.0081128333 21538.3231
134 -229.3695108397 0.144E-03 0.5267285705 0.0081133069 21712.5128
137 -229.3695214480 0.144E-03 0.5268601046 0.0081143870 21830.9548
138 -229.3695269339 0.143E-03 0.5269178108 0.0081148935 21928.5323
139 -229.3695497398 0.144E-03 0.5271380641 0.0081172463 22015.0899
142 -229.3695346598 0.142E-03 0.5269688650 0.0081158250 22041.6899
143 -229.3695149962 0.143E-03 0.5267743040 0.0081137575 22202.5920
144 -229.3695074190 0.142E-03 0.5267003978 0.0081129148 22223.5836
145 -229.3695278117 0.142E-03 0.5269958536 0.0081139753 22245.3490
146 -229.3695411727 0.142E-03 0.5271904558 0.0081147002 22323.7975
147 -229.3695277325 0.141E-03 0.5270306554 0.0081135577 22395.3638
148 -229.3695213335 0.141E-03 0.5269513419 0.0081130849 22434.4621
149 -229.3695049246 0.141E-03 0.5267685610 0.0081115666 22526.6302
151 -229.3695023726 0.140E-03 0.5267656747 0.0081110205 22617.5823
152 -229.3694962211 0.139E-03 0.5266854808 0.0081106666 22734.8711
153 -229.3694853427 0.137E-03 0.5265719436 0.0081096275 22827.7819
154 -229.3694828153 0.136E-03 0.5265671591 0.0081091865 22864.6590
155 -229.3694711302 0.135E-03 0.5264683815 0.0081077375 23016.1923
156 -229.3694726951 0.135E-03 0.5264973016 0.0081077564 23046.4630
157 -229.3694552153 0.135E-03 0.5263026987 0.0081061044 23103.0971
158 -229.3694595986 0.134E-03 0.5263459354 0.0081065335 23197.4842
159 -229.3694595275 0.134E-03 0.5264068134 0.0081058912 23211.0709
160 -229.3694456298 0.134E-03 0.5262789559 0.0081042726 23290.9170
162 -229.3694312538 0.133E-03 0.5260903639 0.0081034438 23361.3181
163 -229.3694198422 0.133E-03 0.5259614034 0.0081024772 23470.6119
165 -229.3694046626 0.132E-03 0.5257769287 0.0081012335 23568.1867
167 -229.3693990099 0.130E-03 0.5256876584 0.0081010065 23597.6099
168 -229.3693936583 0.133E-03 0.5255890289 0.0081010467 23698.5900
169 -229.3693764204 0.133E-03 0.5254146193 0.0080993186 23730.9990
170 -229.3693669268 0.133E-03 0.5253236704 0.0080982579 23836.3423
171 -229.3693524102 0.133E-03 0.5251843997 0.0080966530 23948.3429
172 -229.3693479735 0.132E-03 0.5251318041 0.0080962527 24034.6929
173 -229.3693555380 0.131E-03 0.5252261781 0.0080967864 24055.7169
174 -229.3693502743 0.131E-03 0.5251400336 0.0080966742 24179.8678
175 -229.3693389116 0.130E-03 0.5250080000 0.0080956837 24230.9180
176 -229.3693543154 0.131E-03 0.5251663248 0.0080972278 24254.6096
177 -229.3693576371 0.130E-03 0.5252201024 0.0080972983 24307.7379
179 -229.3693545955 0.129E-03 0.5252306316 0.0080963896 24354.7520
180 -229.3693479888 0.128E-03 0.5251703094 0.0080955886 24377.1419
181 -229.3693477050 0.128E-03 0.5251522323 0.0080956909 24465.4623
182 -229.3693595708 0.127E-03 0.5252639257 0.0080969754 24580.2981
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 39.906113 GB ] [ VIRT MEM : 50.702576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74575.257710 s ] [ CPU TIME: 5030165.581860 s ] <<<<< ..
* Number of generators 41898310
.. >>>>> [ RES MEM : 39.906113 GB ] [ VIRT MEM : 50.702576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74575.344310 s ] [ CPU TIME: 5030165.668195 s ] <<<<< ..
* Number of selectors 41898310
* 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 0.9125370598966134
Summary at N_det = 41919613
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.30539838
# PT2 -0.06397211 0.00012591
# rPT2 -0.06345821 0.00012490
#
# E+PT2 -229.36937049 0.00012591
# E+rPT2 -229.36885660 0.00012490
# ============ =============================
N_det = 41919613
N_states = 1
* State 1
< S^2 > = 5.384533727503459E-003
E = -229.305398382401
Variance = 0.525384756667587
PT norm = 8.998958366666490E-002
PT2 = -6.397210598159384E-002
rPT2 = -6.345821342629830E-002
E+PT2 = -229.369370488382 +/- 1.259070024824984E-004
E+rPT2 = -229.368856595827 +/- 1.248955824230439E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 39.909504 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74598.119459 s ] [ CPU TIME: 5031312.480284 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 161.108229838952
Ven = -858.044612715070
Vee = 238.540401033635
Vecp = 0.000000000000000E+000
T = 229.090583460083
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 39.909725 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75012.724403 s ] [ CPU TIME: 5061082.514436 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 39.909725 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75012.751536 s ] [ CPU TIME: 5061084.430522 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 39.910210 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75012.800158 s ] [ CPU TIME: 5061087.867887 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 39.910210 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75012.918769 s ] [ CPU TIME: 5061096.244653 s ] <<<<< ..
* Number of unique beta determinants 4598811
* Number of unique alpha determinants 4621052

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slurmstepd: error: *** JOB 493750 ON olympecomp319 CANCELLED AT 2020-11-20T19:59:05 DUE TO TIME LIMIT ***

356
pyrrole/cc-pvdz/pyrrole.nofci.out
View File

@ -4738,3 +4738,359 @@ Iter Energy S^2 Residual
7 -209.4721667892 0.009681 0.657E-08
8 -209.4721668111 0.009681 0.115E-08
9 -209.4721668145 0.009680 0.202E-09
10 -209.4721668151 0.009680 0.339E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 125.568954 GB ] [ VIRT MEM : 152.401688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 632724.523010 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 43.695763 GB ] [ VIRT MEM : 55.527645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 632732.871024 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -209.4721668151270
* S^2 of state 1 0.9680004169815569E-02
* Saved determinants 83884245
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 41.568844 GB ] [ VIRT MEM : 46.942371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 633766.738410 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 80101712
.. >>>>> [ RES MEM : 41.568844 GB ] [ VIRT MEM : 46.942371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 633766.911064 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 80101712
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -209.4721668151270
.. >>>>> [ RES MEM : 55.945896 GB ] [ VIRT MEM : 61.320625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 633835.910254 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 80101712
.. >>>>> [ RES MEM : 55.945896 GB ] [ VIRT MEM : 61.320625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 633836.075365 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 80101712
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 80911681
* Number of fragmented tasks 17070
* Number of threads for PT2 72
* Memory (Gb) 29.05760545372963
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5655665770 0.137E-02 0.5326849146 0.0171894945 5775.4556
4 -209.5656761533 0.941E-03 0.5336212351 0.0172095465 7075.4134
5 -209.5655436895 0.597E-03 0.5331135607 0.0171764281 8361.3284
6 -209.5660188487 0.650E-03 0.5372371295 0.0172129498 9638.3079
7 -209.5662836078 0.657E-03 0.5387298860 0.0172536789 10637.7401
8 -209.5665422119 0.626E-03 0.5408988688 0.0172911771 11879.7688
9 -209.5666752166 0.570E-03 0.5429522900 0.0172732831 13076.1353
10 -209.5664021461 0.581E-03 0.5409150596 0.0172377502 13347.7823
11 -209.5665337594 0.523E-03 0.5414893981 0.0172639412 13652.8795
12 -209.5668085153 0.554E-03 0.5429276082 0.0173123109 14668.1906
13 -209.5663430983 0.696E-03 0.5396993745 0.0172466663 15202.5132
14 -209.5662002322 0.636E-03 0.5386644557 0.0172286972 16087.5817
15 -209.5661202932 0.596E-03 0.5377641973 0.0172254694 16970.2277
16 -209.5661144511 0.557E-03 0.5382690221 0.0172087877 17210.8651
17 -209.5662540282 0.542E-03 0.5394532610 0.0172267333 17373.2700
18 -209.5663122667 0.540E-03 0.5398324254 0.0172383971 18050.7068
19 -209.5661991522 0.523E-03 0.5390284315 0.0172228991 19046.8119
20 -209.5664424199 0.554E-03 0.5404564159 0.0172652226 20098.1192
21 -209.5663828572 0.564E-03 0.5401888947 0.0172520011 20225.7764
22 -209.5667756292 0.669E-03 0.5426675523 0.0173175125 20827.0386
23 -209.5666810972 0.646E-03 0.5419781872 0.0173057448 21158.6229
24 -209.5665727248 0.628E-03 0.5414555134 0.0172838047 21765.0243
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26 -209.5666029282 0.592E-03 0.5422641839 0.0172753376 22346.7157
27 -209.5665972824 0.570E-03 0.5421798887 0.0172747184 23226.2196
28 -209.5667193844 0.563E-03 0.5429294886 0.0172972230 24171.5344
29 -209.5666707119 0.545E-03 0.5426611359 0.0172890886 25014.1337
30 -209.5666048371 0.530E-03 0.5421904598 0.0172795626 25923.1353
31 -209.5665938474 0.522E-03 0.5422251637 0.0172755278 26122.2344
32 -209.5669150811 0.600E-03 0.5443041381 0.0173276215 26951.5487
33 -209.5669535588 0.582E-03 0.5443977757 0.0173385509 27328.6318
34 -209.5668815429 0.559E-03 0.5437196761 0.0173347453 28231.9644
35 -209.5668607711 0.543E-03 0.5434476531 0.0173350745 28719.5642
36 -209.5669554819 0.536E-03 0.5440995611 0.0173503471 29127.7748
37 -209.5670009888 0.524E-03 0.5443736998 0.0173570550 29348.2726
38 -209.5670232212 0.510E-03 0.5442981232 0.0173656956 29542.6113
39 -209.5669711117 0.497E-03 0.5440535370 0.0173547226 29910.7514
40 -209.5670699066 0.495E-03 0.5447097611 0.0173701186 30327.7037
41 -209.5670110553 0.486E-03 0.5443163236 0.0173624545 31056.3727
42 -209.5670812910 0.480E-03 0.5447350917 0.0173748038 31827.9352
43 -209.5670882054 0.468E-03 0.5446450793 0.0173792959 32767.5214
45 -209.5670360336 0.472E-03 0.5441623077 0.0173764680 33245.4966
46 -209.5669532783 0.469E-03 0.5436291101 0.0173631661 33529.8693
47 -209.5669428616 0.459E-03 0.5435496787 0.0173613898 34110.2284
48 -209.5669371123 0.449E-03 0.5436552891 0.0173546347 34438.2118
49 -209.5670602972 0.457E-03 0.5445547400 0.0173724032 34734.1799
50 -209.5671693225 0.461E-03 0.5452096120 0.0173914193 35231.3287
51 -209.5672355208 0.457E-03 0.5455341088 0.0174045203 35527.9123
52 -209.5672151739 0.448E-03 0.5453847218 0.0174008041 35882.9877
53 -209.5671628876 0.438E-03 0.5449887844 0.0173936125 35977.8415
54 -209.5671991839 0.431E-03 0.5453308840 0.0173964781 36489.7835
55 -209.5671755118 0.424E-03 0.5451516364 0.0173949969 36746.2634
56 -209.5671912058 0.417E-03 0.5453084682 0.0173968311 37089.7608
58 -209.5672202802 0.405E-03 0.5453813133 0.0174048454 37490.6792
59 -209.5672109507 0.398E-03 0.5452881640 0.0174047720 37765.0376
60 -209.5672154096 0.392E-03 0.5452279089 0.0174079043 37871.1333
61 -209.5672047654 0.385E-03 0.5452055130 0.0174048566 38038.3076
62 -209.5672724885 0.385E-03 0.5456275323 0.0174167926 38319.1324
63 -209.5672880441 0.379E-03 0.5456280186 0.0174225339 38747.2586
64 -209.5672634350 0.371E-03 0.5453291368 0.0174221689 39070.4625
67 -209.5673787771 0.372E-03 0.5461285734 0.0174395382 39390.2695
68 -209.5673811670 0.367E-03 0.5461473277 0.0174401583 39615.2915
69 -209.5673750284 0.362E-03 0.5461475689 0.0174388547 39957.3272
70 -209.5674092204 0.358E-03 0.5463645402 0.0174444781 40206.1026
71 -209.5673549757 0.357E-03 0.5460408282 0.0174350996 40439.4553
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73 -209.5673568234 0.348E-03 0.5460449655 0.0174350405 40853.2993
74 -209.5674227414 0.349E-03 0.5463411114 0.0174498725 41295.2955
75 -209.5674683082 0.347E-03 0.5466582565 0.0174566085 41669.4055
77 -209.5674886425 0.339E-03 0.5468100280 0.0174596002 42087.5873
78 -209.5675027848 0.335E-03 0.5468663665 0.0174622444 42373.0522
79 -209.5675557981 0.335E-03 0.5472343211 0.0174700617 42545.2386
80 -209.5675946739 0.333E-03 0.5474304029 0.0174777554 43056.1375
81 -209.5675893818 0.329E-03 0.5474319190 0.0174763249 43218.0328
82 -209.5675970929 0.318E-03 0.5475741061 0.0174749253 43311.8673
83 -209.5675926169 0.314E-03 0.5474472347 0.0174766517 43561.0196
84 -209.5676148940 0.311E-03 0.5476437575 0.0174792448 43706.2295
85 -209.5675583057 0.312E-03 0.5472254436 0.0174717630 43938.9946
86 -209.5675230172 0.311E-03 0.5469420521 0.0174672306 44222.6962
87 -209.5675357008 0.307E-03 0.5470136658 0.0174691591 44547.7347
88 -209.5675634357 0.305E-03 0.5471728958 0.0174735328 44992.9364
90 -209.5675649474 0.302E-03 0.5471960476 0.0174731102 45085.1758
91 -209.5675051049 0.304E-03 0.5468325892 0.0174627896 45438.9094
92 -209.5675733490 0.309E-03 0.5472249118 0.0174747925 45676.1284
93 -209.5675721943 0.305E-03 0.5472245744 0.0174741653 45877.5831
94 -209.5675707680 0.302E-03 0.5472294015 0.0174738636 46143.4841
96 -209.5675668789 0.302E-03 0.5472282600 0.0174722723 46414.4746
97 -209.5675461216 0.299E-03 0.5470884061 0.0174688247 46699.9245
98 -209.5674846196 0.293E-03 0.5466740557 0.0174594665 46978.8576
100 -209.5675032003 0.288E-03 0.5468000193 0.0174620033 47224.8886
101 -209.5675637319 0.291E-03 0.5471411862 0.0174732631 47457.9776
103 -209.5675706620 0.287E-03 0.5471896297 0.0174749297 47647.5805
104 -209.5676313343 0.288E-03 0.5474723714 0.0174882138 48008.2219
105 -209.5676317096 0.286E-03 0.5474586617 0.0174882769 48318.4467
106 -209.5676609226 0.284E-03 0.5476696063 0.0174925631 48465.9794
107 -209.5676826477 0.283E-03 0.5478056664 0.0174962419 48532.6787
108 -209.5676613753 0.281E-03 0.5477201152 0.0174909975 48753.7064
109 -209.5676691638 0.278E-03 0.5477710394 0.0174922504 48775.6057
110 -209.5676362213 0.278E-03 0.5475414517 0.0174870452 48966.4484
111 -209.5676352649 0.275E-03 0.5475234378 0.0174875334 49210.4785
112 -209.5676159403 0.273E-03 0.5474000514 0.0174848435 49507.2306
113 -209.5676314067 0.271E-03 0.5474843196 0.0174876603 49610.6338
114 -209.5676338019 0.268E-03 0.5474402309 0.0174896523 49853.1237
115 -209.5676364980 0.266E-03 0.5474358498 0.0174907133 50054.4454
116 -209.5676318199 0.264E-03 0.5473822768 0.0174908028 50257.1575
117 -209.5676294439 0.262E-03 0.5474086584 0.0174892458 50378.5508
118 -209.5676426651 0.260E-03 0.5474562480 0.0174925968 50405.4535
119 -209.5676323018 0.258E-03 0.5474046564 0.0174903938 50673.3947
120 -209.5675924106 0.259E-03 0.5471043768 0.0174854111 50820.9807
121 -209.5675803642 0.257E-03 0.5470221153 0.0174835273 51010.0260
122 -209.5675900177 0.255E-03 0.5470885009 0.0174848815 51103.8855
123 -209.5676016162 0.244E-03 0.5471927579 0.0174857329 51415.0872
124 -209.5676031701 0.242E-03 0.5472103232 0.0174858212 51685.7085
125 -209.5675995180 0.240E-03 0.5471697784 0.0174858160 51893.3486
126 -209.5675888800 0.238E-03 0.5470930272 0.0174843521 52149.0832
127 -209.5675887285 0.236E-03 0.5470933515 0.0174842695 52222.0115
128 -209.5675782198 0.235E-03 0.5470124222 0.0174826515 52484.9353
129 -209.5676426550 0.241E-03 0.5474252922 0.0174927353 52522.0535
131 -209.5676821378 0.239E-03 0.5476899853 0.0174986996 52794.8935
132 -209.5677022733 0.237E-03 0.5479112549 0.0174985385 52842.4424
134 -209.5677560078 0.237E-03 0.5482352606 0.0175078096 53068.3664
135 -209.5677744550 0.236E-03 0.5484313577 0.0175089479 53158.5924
136 -209.5677658289 0.235E-03 0.5483965169 0.0175072400 53326.8445
137 -209.5677630340 0.233E-03 0.5483902984 0.0175064700 53561.5098
138 -209.5677729381 0.231E-03 0.5484325895 0.0175085376 53775.9634
139 -209.5677365494 0.233E-03 0.5481989778 0.0175024738 53853.5685
141 -209.5677837889 0.233E-03 0.5485611235 0.0175080984 54015.4873
142 -209.5677697215 0.232E-03 0.5484401631 0.0175064878 54225.6534
143 -209.5677716198 0.230E-03 0.5484131498 0.0175079449 54462.7819
144 -209.5677645464 0.229E-03 0.5483907399 0.0175064680 54646.8346
146 -209.5677566391 0.226E-03 0.5483453065 0.0175049815 54840.6084
147 -209.5678093548 0.231E-03 0.5486147963 0.0175155672 55047.6136
148 -209.5677999926 0.232E-03 0.5485371798 0.0175143337 55200.5605
149 -209.5678118738 0.231E-03 0.5486205294 0.0175160352 55341.4337
150 -209.5677685180 0.233E-03 0.5483497967 0.0175089852 55379.9635
151 -209.5677362896 0.234E-03 0.5481427948 0.0175039630 55547.1637
152 -209.5677117628 0.234E-03 0.5479918029 0.0174999225 55828.5693
153 -209.5677343283 0.233E-03 0.5481450951 0.0175034344 56033.0525
154 -209.5677324070 0.232E-03 0.5481789350 0.0175023293 56238.5897
155 -209.5677974694 0.233E-03 0.5485727379 0.0175130837 56565.1879
156 -209.5677592873 0.234E-03 0.5483222709 0.0175070580 56623.1737
157 -209.5677821766 0.234E-03 0.5484692322 0.0175108549 56792.2225
158 -209.5677829792 0.232E-03 0.5484610591 0.0175109963 56885.2386
159 -209.5678042034 0.232E-03 0.5485478157 0.0175158118 57205.9734
160 -209.5678363419 0.233E-03 0.5487035691 0.0175223784 57222.1765
161 -209.5678623472 0.233E-03 0.5488282363 0.0175275977 57268.7384
162 -209.5678567644 0.231E-03 0.5488017543 0.0175265346 57401.8799
163 -209.5678760774 0.231E-03 0.5488799740 0.0175306869 57644.3485
165 -209.5679421229 0.231E-03 0.5492797128 0.0175420112 57903.6645
167 -209.5679428645 0.229E-03 0.5493585484 0.0175408203 58009.8903
168 -209.5679364142 0.228E-03 0.5493438231 0.0175389677 58247.5687
169 -209.5679096852 0.228E-03 0.5491751376 0.0175345637 58316.0777
170 -209.5679001602 0.227E-03 0.5491140426 0.0175329318 58554.5795
171 -209.5679165691 0.226E-03 0.5492090557 0.0175358840 58841.8566
172 -209.5679204985 0.225E-03 0.5492085955 0.0175371356 58963.5707
173 -209.5679324172 0.224E-03 0.5492904497 0.0175388440 59025.0197
174 -209.5679229081 0.222E-03 0.5491494859 0.0175396513 59201.3204
175 -209.5679154655 0.221E-03 0.5490822240 0.0175389364 59450.8195
176 -209.5679124082 0.220E-03 0.5490588590 0.0175384503 59569.1326
177 -209.5679086388 0.219E-03 0.5490606279 0.0175372094 59750.1185
178 -209.5679167706 0.217E-03 0.5491084270 0.0175385668 59761.1545
179 -209.5679583000 0.220E-03 0.5493543766 0.0175456487 59800.4487
180 -209.5679982769 0.223E-03 0.5496047281 0.0175521603 59802.1565
181 -209.5679951161 0.221E-03 0.5495413492 0.0175528043 60090.2095
182 -209.5679782272 0.221E-03 0.5494286389 0.0175501519 60295.7151
183 -209.5679661894 0.220E-03 0.5493572238 0.0175479593 60318.8247
184 -209.5679421598 0.216E-03 0.5491995047 0.0175442782 60323.0875
185 -209.5679292094 0.216E-03 0.5491030384 0.0175423277 60380.8800
186 -209.5679295282 0.215E-03 0.5491334055 0.0175417954 60575.0638
187 -209.5679357079 0.213E-03 0.5491740792 0.0175427173 60599.5955
188 -209.5679294946 0.212E-03 0.5491294893 0.0175418101 60762.0965
189 -209.5679230569 0.211E-03 0.5490889985 0.0175407923 60888.3945
190 -209.5679144772 0.210E-03 0.5490553519 0.0175388480 61078.7225
191 -209.5679071307 0.209E-03 0.5490286958 0.0175371888 61365.1451
192 -209.5678928350 0.207E-03 0.5489342228 0.0175354174 61395.1036
193 -209.5678926969 0.206E-03 0.5489449220 0.0175349850 61530.7166
194 -209.5679069239 0.205E-03 0.5490129989 0.0175382262 61789.2656
195 -209.5679297752 0.205E-03 0.5491799029 0.0175417033 61867.6055
196 -209.5679229189 0.205E-03 0.5491508236 0.0175402609 61872.2639
197 -209.5679306252 0.204E-03 0.5492015035 0.0175415029 62028.1694
198 -209.5679357234 0.203E-03 0.5492217044 0.0175424632 62199.8407
199 -209.5679264584 0.202E-03 0.5491710330 0.0175408784 62224.6805
201 -209.5679198231 0.200E-03 0.5491703060 0.0175385501 62379.0189
202 -209.5679492342 0.200E-03 0.5492800412 0.0175452737 62421.2650
203 -209.5679467963 0.199E-03 0.5492844886 0.0175441973 62625.2323
205 -209.5679343680 0.197E-03 0.5492112019 0.0175419500 62715.5685
206 -209.5679119917 0.198E-03 0.5490464344 0.0175388622 62794.6942
207 -209.5678897451 0.198E-03 0.5489249190 0.0175349644 62993.2142
208 -209.5678710775 0.198E-03 0.5487838040 0.0175325514 63033.4175
209 -209.5678673901 0.197E-03 0.5487813572 0.0175316725 63086.0466
210 -209.5678549553 0.196E-03 0.5486882070 0.0175300382 63262.4036
212 -209.5678676876 0.195E-03 0.5487300449 0.0175331389 63313.1436
213 -209.5678393328 0.195E-03 0.5486006241 0.0175272326 63387.2227
214 -209.5678372280 0.194E-03 0.5485929154 0.0175267509 63498.0464
215 -209.5678526433 0.193E-03 0.5486717912 0.0175295668 63708.5689
216 -209.5678579389 0.193E-03 0.5487214788 0.0175300746 63835.2672
217 -209.5678383053 0.193E-03 0.5485764642 0.0175273290 63956.5176
218 -209.5678644686 0.194E-03 0.5487351759 0.0175316216 64129.9040
219 -209.5678572365 0.193E-03 0.5487156950 0.0175297098 64209.2947
220 -209.5678581891 0.192E-03 0.5487381245 0.0175294338 64344.1045
221 -209.5678812504 0.193E-03 0.5488923183 0.0175328792 64466.5405
222 -209.5678721352 0.192E-03 0.5488514530 0.0175309530 64519.4039
223 -209.5678709662 0.191E-03 0.5488735050 0.0175299232 64566.5694
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 57.141121 GB ] [ VIRT MEM : 63.445110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 698912.521458 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 80101712
.. >>>>> [ RES MEM : 57.141121 GB ] [ VIRT MEM : 63.445110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 698912.691575 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 80101712
* 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 0.8724858829580795
Summary at N_det = 83884245
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.47216682
# PT2 -0.09570415 0.00019100
# rPT2 -0.09405537 0.00018771
#
# E+PT2 -209.56787097 0.00019100
# E+rPT2 -209.56622218 0.00018771
# ============ =============================
N_det = 83884245
N_states = 1
* State 1
< S^2 > = 9.680004169815569E-003
E = -209.472166815127
Variance = 0.548873504977791
PT norm = 0.132400616496277
PT2 = -9.570415103694720E-002
rPT2 = -9.405536766073616E-002
E+PT2 = -209.567870966164 +/- 1.910040427811909E-004
E+rPT2 = -209.566222182788 +/- 1.877134405751784E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.249019366367
Vee = 230.241476919990
Vecp = 0.000000000000000E+000
T = 209.259799681466
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1010 -209.57658397
-0.1044 -209.57761631
-0.1056 -209.58058625
-0.1039 -209.58651642
-0.1070 -209.58425443
-0.1080 -209.58322598
-0.1106 -209.58126029
=========== ===================
* Number of unique beta determinants 5445318
* Number of unique alpha determinants 5461394
.. >>>>> [ RES MEM : 84.992325 GB ] [ VIRT MEM : 98.504845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 855730.367179 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 167768490
* Number of threads for diagonalization 72
* Memory(Gb) 238.6290629319847
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
Program exited with code 255.
Wall time: 237:43:42

9033
pyrrole/cc-pvdz/slurm-494951.out
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20388
tetrazine/cc-pvdz/slurm-496707.out
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326
tetrazine/cc-pvdz/tetrazine.nofci.out
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@ -4824,3 +4824,329 @@ Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.4039972836 0.011902 0.167E-02
2 -295.4126822156 0.014267 0.169E-03
3 -295.4129118372 0.014400 0.247E-04
4 -295.4129546663 0.014497 0.115E-05
5 -295.4129587015 0.014470 0.405E-06
6 -295.4129595985 0.014452 0.773E-07
7 -295.4129598730 0.014432 0.169E-07
8 -295.4129599311 0.014424 0.349E-08
9 -295.4129599415 0.014420 0.696E-09
10 -295.4129599434 0.014418 0.124E-09
11 -295.4129599437 0.014417 0.234E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 129.986393 GB ] [ VIRT MEM : 155.026165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 650864.014701 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 44.383415 GB ] [ VIRT MEM : 58.174583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 650872.698920 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -295.4129599437427
* S^2 of state 1 0.1441695436669697E-01
* Saved determinants 83864684
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 42.108181 GB ] [ VIRT MEM : 47.220352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 651933.821627 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83798945
.. >>>>> [ RES MEM : 42.108181 GB ] [ VIRT MEM : 47.220352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 651934.007306 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83798945
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.4129599437427
.. >>>>> [ RES MEM : 56.478210 GB ] [ VIRT MEM : 61.594212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 652004.207413 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83798945
.. >>>>> [ RES MEM : 56.478210 GB ] [ VIRT MEM : 61.594212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 652004.387814 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83798945
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 84792269
* Number of fragmented tasks 16253
* Number of threads for PT2 72
* Memory (Gb) 33.76837880220264
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5366623747 0.282E-02 0.7745199953 0.0208912798 7259.1174
4 -295.5397876513 0.396E-02 0.7956264431 0.0214095791 8837.1069
5 -295.5403345251 0.309E-02 0.7991594826 0.0214945460 10234.5426
6 -295.5407804498 0.261E-02 0.8019652628 0.0215665848 11765.6045
7 -295.5415786334 0.234E-02 0.8050247403 0.0217513074 12885.6217
8 -295.5410922371 0.205E-02 0.8042203325 0.0216324713 14283.9935
9 -295.5413232021 0.179E-02 0.8051331856 0.0216727642 15664.8138
10 -295.5416325125 0.163E-02 0.8073346684 0.0217161004 16130.6446
11 -295.5407775792 0.166E-02 0.8012966020 0.0215970138 16619.9545
12 -295.5413807386 0.163E-02 0.8052703626 0.0216889674 17773.2561
13 -295.5413641785 0.150E-02 0.8052471242 0.0216831772 18361.4577
14 -295.5413683854 0.138E-02 0.8047426866 0.0216928085 19486.9800
15 -295.5412672803 0.129E-02 0.8046027323 0.0216594218 20341.7928
16 -295.5414150286 0.121E-02 0.8052875042 0.0216900212 20468.7170
17 -295.5413091992 0.114E-02 0.8042686438 0.0216811012 20785.1357
18 -295.5417116135 0.111E-02 0.8063165383 0.0217589230 21611.3934
19 -295.5418501023 0.106E-02 0.8077607231 0.0217691335 22591.4363
20 -295.5417994558 0.100E-02 0.8077657473 0.0217509842 23717.7666
21 -295.5415752730 0.992E-03 0.8064787516 0.0217125972 23857.5039
22 -295.5416670479 0.950E-03 0.8074805705 0.0217184692 24334.3269
23 -295.5417038443 0.908E-03 0.8079035182 0.0217227708 24856.3591
24 -295.5414203799 0.915E-03 0.8058173037 0.0216837774 25241.8813
25 -295.5415678858 0.890E-03 0.8063804742 0.0217174037 25579.8375
26 -295.5412853873 0.885E-03 0.8039751383 0.0216922501 25835.0645
27 -295.5412087411 0.855E-03 0.8032038790 0.0216868207 26768.9299
28 -295.5412310628 0.824E-03 0.8029545310 0.0216998795 27671.7223
29 -295.5414260667 0.819E-03 0.8041654581 0.0217323436 28616.4672
30 -295.5414425089 0.791E-03 0.8042500715 0.0217347494 29615.9241
31 -295.5411760157 0.791E-03 0.8026481104 0.0216898341 29824.6489
32 -295.5412273192 0.767E-03 0.8031862210 0.0216903398 30747.7076
33 -295.5413857714 0.761E-03 0.8039599632 0.0217209885 31022.3287
34 -295.5412534792 0.751E-03 0.8031198366 0.0216996566 31969.4071
35 -295.5411029401 0.744E-03 0.8019171347 0.0216802398 32256.8762
36 -295.5412107945 0.731E-03 0.8024438453 0.0217026677 32820.0233
37 -295.5412667211 0.700E-03 0.8033349989 0.0216959197 33035.8552
38 -295.5413126741 0.682E-03 0.8039021316 0.0216975016 33447.2078
39 -295.5412411566 0.668E-03 0.8032080376 0.0216906522 33620.9555
40 -295.5413529644 0.661E-03 0.8042017238 0.0217027976 33926.0504
41 -295.5412709816 0.654E-03 0.8039026805 0.0216836566 34622.4609
42 -295.5412893611 0.638E-03 0.8041918006 0.0216813551 35297.1786
43 -295.5412230411 0.627E-03 0.8034546158 0.0216773611 36093.7977
44 -295.5412856018 0.616E-03 0.8043146740 0.0216758507 36306.2817
45 -295.5412045808 0.607E-03 0.8036416119 0.0216684381 36973.8738
46 -295.5411098400 0.591E-03 0.8031726061 0.0216500748 37231.1538
47 -295.5410464786 0.581E-03 0.8029467597 0.0216347992 37848.2073
48 -295.5411230283 0.574E-03 0.8035458512 0.0216443033 38122.4359
49 -295.5411754140 0.554E-03 0.8040139612 0.0216480833 38603.4679
50 -295.5411670677 0.542E-03 0.8036466022 0.0216551414 39127.3983
51 -295.5411124457 0.534E-03 0.8032810264 0.0216462123 39416.6457
52 -295.5410451084 0.528E-03 0.8028958244 0.0216362119 39607.0357
53 -295.5411779678 0.538E-03 0.8038477742 0.0216554161 39880.6032
54 -295.5411442572 0.529E-03 0.8036001514 0.0216509307 40163.9467
55 -295.5411815256 0.520E-03 0.8037019917 0.0216603670 40462.4128
56 -295.5412456922 0.515E-03 0.8042914238 0.0216667684 40711.6688
57 -295.5411903373 0.509E-03 0.8038696369 0.0216590915 40718.8703
58 -295.5411709110 0.500E-03 0.8035517277 0.0216604612 40991.6377
59 -295.5412293156 0.487E-03 0.8040641082 0.0216663283 41186.6934
60 -295.5413029548 0.484E-03 0.8046041861 0.0216766376 41373.4227
61 -295.5412557580 0.479E-03 0.8044438230 0.0216656422 41693.6630
62 -295.5412360124 0.471E-03 0.8042070733 0.0216646464 41916.1848
63 -295.5411838656 0.467E-03 0.8038563311 0.0216569838 42312.7407
64 -295.5411319289 0.462E-03 0.8033194196 0.0216528452 42616.2007
66 -295.5412072176 0.451E-03 0.8039175770 0.0216645558 42618.7157
67 -295.5412396307 0.445E-03 0.8042372267 0.0216659940 42860.3147
68 -295.5412825615 0.440E-03 0.8043599840 0.0216771092 43101.7480
69 -295.5412553473 0.435E-03 0.8042253503 0.0216723171 43415.7742
70 -295.5413229659 0.434E-03 0.8046048950 0.0216836551 43685.4158
71 -295.5413829438 0.432E-03 0.8049100937 0.0216953038 43871.5908
72 -295.5413599400 0.427E-03 0.8045789917 0.0216956865 44215.9857
74 -295.5413688919 0.428E-03 0.8045604976 0.0216991657 44614.6392
75 -295.5413751698 0.423E-03 0.8045607684 0.0217011506 44816.2847
76 -295.5414493025 0.424E-03 0.8051622337 0.0217106036 45112.4655
77 -295.5414615688 0.418E-03 0.8052322428 0.0217122068 45341.3217
78 -295.5414695170 0.413E-03 0.8052782032 0.0217128512 45636.3038
79 -295.5415354236 0.413E-03 0.8057839648 0.0217213923 45809.5988
80 -295.5415660018 0.409E-03 0.8060274459 0.0217256707 46129.4628
81 -295.5414692569 0.415E-03 0.8054794797 0.0217082164 46426.6778
82 -295.5415073493 0.413E-03 0.8057248389 0.0217140987 46547.1968
83 -295.5415446744 0.409E-03 0.8060683480 0.0217175444 46775.7297
84 -295.5415017218 0.407E-03 0.8057231651 0.0217114416 46911.3537
85 -295.5414864205 0.402E-03 0.8055876311 0.0217102215 47140.7427
86 -295.5414983101 0.398E-03 0.8055484064 0.0217144911 47473.2039
87 -295.5414838249 0.393E-03 0.8055310507 0.0217106841 47783.6167
88 -295.5415140289 0.390E-03 0.8056904079 0.0217158904 47920.5206
89 -295.5415406446 0.386E-03 0.8057560564 0.0217218032 48052.7177
90 -295.5415516515 0.382E-03 0.8057480229 0.0217252696 48622.2667
92 -295.5415271247 0.372E-03 0.8055125515 0.0217255728 48814.1000
93 -295.5416305290 0.382E-03 0.8062040280 0.0217417645 49194.5888
94 -295.5416187571 0.378E-03 0.8060475596 0.0217418346 49264.2307
95 -295.5415569170 0.380E-03 0.8055557186 0.0217337810 49375.6818
96 -295.5415670527 0.376E-03 0.8055814579 0.0217367853 49497.4877
97 -295.5415515734 0.372E-03 0.8055218194 0.0217331253 49804.7477
98 -295.5416083306 0.373E-03 0.8057704152 0.0217448286 50107.5517
100 -295.5415474719 0.368E-03 0.8052518730 0.0217369789 50228.7398
101 -295.5414441020 0.367E-03 0.8046490752 0.0217194112 50657.0157
103 -295.5413952695 0.362E-03 0.8044184095 0.0217101300 50758.9967
104 -295.5414424051 0.361E-03 0.8047830298 0.0217163466 51183.9729
105 -295.5414636866 0.358E-03 0.8049382362 0.0217188454 51453.4077
106 -295.5414634054 0.355E-03 0.8049814419 0.0217173636 51748.0698
108 -295.5414102107 0.351E-03 0.8045867596 0.0217098024 51811.7734
109 -295.5413906946 0.348E-03 0.8045259389 0.0217052728 51895.3927
110 -295.5413949853 0.345E-03 0.8045511207 0.0217062783 52065.1042
111 -295.5414573524 0.347E-03 0.8048987380 0.0217172485 52294.4859
112 -295.5414146371 0.342E-03 0.8045832925 0.0217112273 52617.7965
113 -295.5414166311 0.339E-03 0.8045595384 0.0217122796 52718.1438
114 -295.5414691869 0.340E-03 0.8048629214 0.0217215759 53016.9607
115 -295.5414229399 0.340E-03 0.8045105847 0.0217149522 53226.2844
116 -295.5414455003 0.338E-03 0.8045862937 0.0217203550 53447.9248
117 -295.5414510286 0.335E-03 0.8046292556 0.0217208501 53567.9578
118 -295.5414202646 0.334E-03 0.8043688796 0.0217176472 53622.1231
119 -295.5414106309 0.331E-03 0.8042742957 0.0217162417 53875.3549
120 -295.5414112955 0.328E-03 0.8044080911 0.0217142837 53989.8639
121 -295.5413684398 0.328E-03 0.8041589418 0.0217067926 54269.1727
123 -295.5414240494 0.331E-03 0.8045686140 0.0217150595 54584.9145
124 -295.5414311782 0.329E-03 0.8044989541 0.0217189430 54886.6831
125 -295.5414054153 0.327E-03 0.8043803252 0.0217138323 55132.8117
126 -295.5414077840 0.324E-03 0.8043332276 0.0217156881 55306.9519
127 -295.5414281879 0.322E-03 0.8045002612 0.0217179631 55392.1233
128 -295.5414324145 0.320E-03 0.8044327785 0.0217208878 55653.2680
129 -295.5414451923 0.318E-03 0.8045248425 0.0217227508 55660.0298
131 -295.5414275050 0.313E-03 0.8044390384 0.0217189145 55856.4425
132 -295.5413981760 0.312E-03 0.8042285139 0.0217147252 55977.9700
134 -295.5413957862 0.304E-03 0.8042918090 0.0217121045 56142.1760
135 -295.5414045574 0.302E-03 0.8043571964 0.0217129495 56253.3508
136 -295.5413704449 0.301E-03 0.8041567114 0.0217068904 56403.6139
137 -295.5413188823 0.304E-03 0.8038378193 0.0216983089 56619.6236
138 -295.5413182452 0.301E-03 0.8038300175 0.0216979239 56845.4168
139 -295.5412915893 0.300E-03 0.8037002299 0.0216926593 56884.3317
140 -295.5413390467 0.310E-03 0.8040117407 0.0216997931 56892.4078
141 -295.5413559275 0.308E-03 0.8040560151 0.0217038333 57045.4496
142 -295.5413902220 0.308E-03 0.8042389276 0.0217101987 57294.8477
143 -295.5413375346 0.310E-03 0.8039033639 0.0217021541 57497.5790
144 -295.5413412426 0.308E-03 0.8038259002 0.0217049048 57592.5819
145 -295.5413901445 0.310E-03 0.8041178268 0.0217128293 57775.3256
146 -295.5414281894 0.310E-03 0.8043142296 0.0217201919 57787.0115
147 -295.5414365471 0.308E-03 0.8045073720 0.0217185817 57978.3461
148 -295.5414476357 0.306E-03 0.8045258227 0.0217213886 58103.4967
149 -295.5415024165 0.309E-03 0.8048072164 0.0217328165 58304.3172
150 -295.5415264083 0.307E-03 0.8050645131 0.0217343364 58347.0960
151 -295.5415383472 0.305E-03 0.8050860075 0.0217383355 58496.7184
152 -295.5415592374 0.304E-03 0.8052439776 0.0217416656 58708.7569
153 -295.5415335239 0.303E-03 0.8050938797 0.0217371284 58897.3068
154 -295.5415730113 0.303E-03 0.8053668112 0.0217431293 59084.5908
155 -295.5415516718 0.302E-03 0.8052597628 0.0217389039 59293.1465
156 -295.5415264595 0.301E-03 0.8050443047 0.0217358155 59421.3470
157 -295.5415331332 0.299E-03 0.8050925545 0.0217370630 59531.6355
158 -295.5415850307 0.302E-03 0.8054098698 0.0217455815 59669.0497
159 -295.5415436062 0.296E-03 0.8052658327 0.0217355189 59819.7630
160 -295.5415312958 0.294E-03 0.8050810395 0.0217358723 60001.8068
162 -295.5415033593 0.292E-03 0.8049109111 0.0217309844 60136.6327
163 -295.5415180530 0.291E-03 0.8050340007 0.0217325610 60377.9952
165 -295.5415622626 0.289E-03 0.8052443971 0.0217415332 60568.9687
167 -295.5415247150 0.288E-03 0.8050127031 0.0217355935 60711.2257
168 -295.5415287952 0.284E-03 0.8050016705 0.0217377904 60865.9828
169 -295.5415360015 0.282E-03 0.8050705155 0.0217384787 61070.0970
170 -295.5415385309 0.280E-03 0.8050376352 0.0217396255 61419.9557
171 -295.5415189711 0.279E-03 0.8049270181 0.0217361915 61489.6697
172 -295.5415075775 0.278E-03 0.8048704385 0.0217339814 61698.9008
173 -295.5415263193 0.277E-03 0.8049490809 0.0217380302 61744.8018
174 -295.5415470831 0.276E-03 0.8050994487 0.0217411339 61929.2709
175 -295.5415634944 0.275E-03 0.8052602132 0.0217423410 62148.6775
176 -295.5415389043 0.271E-03 0.8051213847 0.0217382355 62243.7331
177 -295.5415194510 0.270E-03 0.8049934070 0.0217349579 62390.2194
178 -295.5415420973 0.270E-03 0.8051228330 0.0217391789 62402.8307
180 -295.5415084813 0.270E-03 0.8048597344 0.0217348098 62500.3438
181 -295.5414822749 0.270E-03 0.8047203548 0.0217298780 62717.3197
182 -295.5414714309 0.269E-03 0.8046827545 0.0217274629 62942.2037
184 -295.5414829984 0.267E-03 0.8047523612 0.0217296956 62954.7518
185 -295.5414541247 0.267E-03 0.8045338726 0.0217255578 63001.0662
186 -295.5414564539 0.266E-03 0.8045486744 0.0217258923 63182.8687
188 -295.5414684109 0.265E-03 0.8045735992 0.0217286068 63386.4281
189 -295.5414504978 0.264E-03 0.8044595735 0.0217257210 63545.4127
190 -295.5414364879 0.263E-03 0.8043727310 0.0217232283 63664.4770
191 -295.5414148499 0.262E-03 0.8041935555 0.0217206847 63819.5439
192 -295.5414017092 0.262E-03 0.8042114562 0.0217160972 63948.7677
193 -295.5414246740 0.262E-03 0.8043496853 0.0217200294 64132.2173
194 -295.5413935374 0.263E-03 0.8041929137 0.0217144270 64303.6798
195 -295.5413733951 0.262E-03 0.8040519277 0.0217114441 64394.9873
196 -295.5413921785 0.261E-03 0.8041090962 0.0217159423 64484.4517
197 -295.5413792621 0.260E-03 0.8040640557 0.0217132192 64587.9697
198 -295.5413494655 0.261E-03 0.8038478912 0.0217089831 64733.2991
199 -295.5413414297 0.260E-03 0.8037925994 0.0217080516 64770.6914
201 -295.5413559916 0.257E-03 0.8037621393 0.0217130421 64963.4857
203 -295.5413873941 0.256E-03 0.8039872077 0.0217173392 65120.0552
204 -295.5413773928 0.251E-03 0.8040477393 0.0217128884 65349.1065
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 55.474152 GB ] [ VIRT MEM : 61.592922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 717659.968276 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83798945
.. >>>>> [ RES MEM : 55.474152 GB ] [ VIRT MEM : 61.592922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 717660.146259 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83798945
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8638178992374038
Summary at N_det = 83864684
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.41295994
# PT2 -0.12841108 0.00024974
# rPT2 -0.12568236 0.00024444
#
# E+PT2 -295.54137103 0.00024974
# E+rPT2 -295.53864230 0.00024444
# ============ =============================
N_det = 83864684
N_states = 1
* State 1
< S^2 > = 1.441695436669697E-002
E = -295.412959943743
Variance = 0.804036586813869
PT norm = 0.147347614298593
PT2 = -0.128411084976548
rPT2 = -0.125682355214577
E+PT2 = -295.541371028719 +/- 2.497438556017298E-004
E+rPT2 = -295.538642298957 +/- 2.444368099383883E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.69595404706
Vee = 312.370310822840
Vecp = 0.000000000000000E+000
T = 295.055008469522
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1330 -295.56725861
-0.1358 -295.57715388
-0.1380 -295.57627078
-0.1393 -295.57594019
-0.1413 -295.57063588
-0.1419 -295.57159062
-0.1455 -295.56819769
=========== ===================
* Number of unique beta determinants 7109932
* Number of unique alpha determinants 7194493

19304
thiophene/cc-pvdz/slurm-496706.out
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File diff suppressed because it is too large Load Diff

333
thiophene/cc-pvdz/thiophene.nofci.out
View File

@ -4827,3 +4827,336 @@ Iter Energy S^2 Residual
1 -551.9285033167 0.010324 0.151E-02
2 -551.9347443222 0.012012 0.138E-03
3 -551.9349137271 0.012083 0.234E-04
4 -551.9349433945 0.012126 0.119E-05
5 -551.9349467302 0.012080 0.321E-06
6 -551.9349473812 0.012048 0.709E-07
7 -551.9349475626 0.012025 0.170E-07
8 -551.9349476031 0.012019 0.337E-08
9 -551.9349476110 0.012016 0.681E-09
10 -551.9349476126 0.012016 0.108E-09
11 -551.9349476129 0.012016 0.213E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 129.006508 GB ] [ VIRT MEM : 152.906300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625067.851480 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 43.492085 GB ] [ VIRT MEM : 56.155304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 625077.031039 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -551.9349476128958
* S^2 of state 1 0.1201615351555385E-01
* Saved determinants 83777822
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 41.492374 GB ] [ VIRT MEM : 47.265911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 626185.483895 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83696508
.. >>>>> [ RES MEM : 41.492374 GB ] [ VIRT MEM : 47.265911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 626185.662354 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83696508
* Number of comb teeth 100
* pt2_n_tasks_max 950
* PT2 Energy denominator -551.9349476128958
.. >>>>> [ RES MEM : 55.841236 GB ] [ VIRT MEM : 61.618774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 626267.534068 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83696508
.. >>>>> [ RES MEM : 55.841236 GB ] [ VIRT MEM : 61.618774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 626267.706761 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83696508
* Number of comb teeth 100
* pt2_n_tasks_max 950
* Number of tasks 84828891
* Number of fragmented tasks 17507
* Number of threads for PT2 72
* Memory (Gb) 35.46760575905442
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0262377755 0.150E-02 0.4674393715 0.0187784544 8107.8548
4 -552.0264414988 0.983E-03 0.4700002946 0.0187491816 9726.9904
5 -552.0274710233 0.133E-02 0.4759013524 0.0189375447 11450.6633
6 -552.0274780609 0.972E-03 0.4757323207 0.0189337385 13064.7941
7 -552.0281092372 0.105E-02 0.4795021302 0.0190417230 14622.3362
8 -552.0286069001 0.111E-02 0.4822905428 0.0191234008 16313.8484
9 -552.0283243938 0.104E-02 0.4809461369 0.0190581123 17778.4645
10 -552.0282020557 0.931E-03 0.4806656182 0.0190148122 18154.2884
11 -552.0281018585 0.846E-03 0.4799502487 0.0190065855 18578.6199
12 -552.0282937455 0.795E-03 0.4804095238 0.0190701432 19801.6220
13 -552.0284887174 0.770E-03 0.4807545912 0.0191338335 20512.6228
14 -552.0282162392 0.764E-03 0.4793772463 0.0190776119 21652.2959
15 -552.0281693722 0.712E-03 0.4790199135 0.0190751316 22806.3204
16 -552.0280929695 0.669E-03 0.4786135403 0.0190579093 22989.5829
17 -552.0281943046 0.619E-03 0.4795268366 0.0190653826 23277.8940
18 -552.0281019242 0.590E-03 0.4791460687 0.0190467778 24353.8106
19 -552.0282107687 0.569E-03 0.4799647315 0.0190663912 25609.6497
20 -552.0282952966 0.526E-03 0.4804486253 0.0190815567 26990.0959
21 -552.0281638803 0.517E-03 0.4796311804 0.0190606772 27197.2177
22 -552.0282984980 0.511E-03 0.4806425867 0.0190802079 27723.2795
23 -552.0282276354 0.514E-03 0.4805681189 0.0190603338 28147.3858
24 -552.0281806436 0.494E-03 0.4802903932 0.0190497206 28958.8774
25 -552.0281908850 0.474E-03 0.4805902974 0.0190451663 29465.3295
26 -552.0280596552 0.474E-03 0.4796568367 0.0190309980 29727.2183
27 -552.0279973662 0.460E-03 0.4792154767 0.0190230437 31014.0467
28 -552.0281271920 0.443E-03 0.4797438115 0.0190556178 32260.6611
29 -552.0280575102 0.433E-03 0.4792727637 0.0190460376 33333.0875
30 -552.0281705802 0.434E-03 0.4799065275 0.0190644336 34351.6519
31 -552.0279942660 0.455E-03 0.4789323450 0.0190318590 34640.7594
32 -552.0278807112 0.447E-03 0.4781013613 0.0190178714 35657.6945
33 -552.0281504207 0.511E-03 0.4793892401 0.0190746834 36504.7697
34 -552.0280213879 0.513E-03 0.4787238013 0.0190505450 37319.4707
35 -552.0281360415 0.508E-03 0.4791470770 0.0190816707 37984.3153
36 -552.0281777113 0.495E-03 0.4794180704 0.0190866783 38318.1892
37 -552.0282036014 0.482E-03 0.4793597088 0.0190973890 38571.8860
38 -552.0282398336 0.471E-03 0.4795158061 0.0191058036 38770.2816
39 -552.0282959777 0.462E-03 0.4798463638 0.0191151281 39100.6540
40 -552.0284147021 0.483E-03 0.4803081900 0.0191451734 39708.3874
41 -552.0285618385 0.493E-03 0.4811275969 0.0191700999 40614.3983
42 -552.0286920069 0.499E-03 0.4818948523 0.0191905284 41529.7554
43 -552.0286918724 0.487E-03 0.4817537633 0.0191950500 42630.2907
44 -552.0288208012 0.473E-03 0.4821402225 0.0192303903 42976.4793
45 -552.0288911151 0.468E-03 0.4826790421 0.0192369752 43169.9076
46 -552.0287118052 0.487E-03 0.4815436688 0.0192107635 43314.0127
47 -552.0286331437 0.483E-03 0.4812062653 0.0191930505 44329.1185
48 -552.0285802593 0.475E-03 0.4809139510 0.0191828120 44622.8075
49 -552.0284621310 0.469E-03 0.4804236105 0.0191534314 44987.0370
50 -552.0284913417 0.460E-03 0.4806422534 0.0191569533 45620.8871
51 -552.0284358919 0.454E-03 0.4803384654 0.0191463549 46083.6306
52 -552.0283687723 0.445E-03 0.4799526117 0.0191351935 46423.4197
53 -552.0283691855 0.437E-03 0.4799506304 0.0191357340 46786.0684
54 -552.0283567809 0.429E-03 0.4798190017 0.0191354765 47033.3326
55 -552.0283456559 0.421E-03 0.4796787106 0.0191359530 47291.5572
56 -552.0283227363 0.414E-03 0.4795343386 0.0191317403 47475.6038
57 -552.0282727251 0.412E-03 0.4793166132 0.0191199074 47624.6799
58 -552.0283005747 0.405E-03 0.4794479397 0.0191255055 47958.3130
59 -552.0283991963 0.410E-03 0.4799861949 0.0191435614 48254.5069
61 -552.0284491517 0.405E-03 0.4802153766 0.0191548937 48641.0631
62 -552.0284428868 0.399E-03 0.4801567601 0.0191543687 48829.2066
63 -552.0284667853 0.393E-03 0.4802022668 0.0191623380 49414.0215
64 -552.0285020339 0.378E-03 0.4804041322 0.0191677661 49654.2689
66 -552.0285987199 0.373E-03 0.4807478640 0.0191939266 49667.9425
67 -552.0286157949 0.368E-03 0.4807759615 0.0191990107 49980.1482
68 -552.0285719088 0.365E-03 0.4805305685 0.0191906079 50269.6805
69 -552.0286362687 0.365E-03 0.4809190916 0.0192018504 50608.5655
70 -552.0286212527 0.360E-03 0.4808301842 0.0192002206 50840.6266
71 -552.0285611703 0.360E-03 0.4804455170 0.0191913041 51165.5856
72 -552.0285655938 0.355E-03 0.4804613430 0.0191923440 51366.2230
73 -552.0286229176 0.355E-03 0.4807627958 0.0192029459 51443.4354
74 -552.0285986905 0.351E-03 0.4807268625 0.0191951823 52050.3577
75 -552.0285897007 0.346E-03 0.4806273958 0.0191949810 52205.5234
76 -552.0286496879 0.347E-03 0.4809942174 0.0192053252 52465.0036
77 -552.0286997912 0.336E-03 0.4813364861 0.0192112788 52796.4050
78 -552.0287191763 0.333E-03 0.4814322629 0.0192150550 53124.1520
79 -552.0286931504 0.329E-03 0.4813308289 0.0192089216 53359.7386
80 -552.0287349533 0.328E-03 0.4816098748 0.0192156356 53824.0499
81 -552.0286490774 0.335E-03 0.4811714569 0.0191983993 54005.7092
82 -552.0286120259 0.333E-03 0.4809336528 0.0191920608 54359.6136
83 -552.0285948309 0.333E-03 0.4808050252 0.0191909585 54670.9697
84 -552.0286166719 0.330E-03 0.4808884665 0.0191957996 54733.5535
85 -552.0286401624 0.327E-03 0.4810423628 0.0191991937 54966.8490
86 -552.0286696354 0.324E-03 0.4812468496 0.0192030767 55264.6669
87 -552.0287460458 0.329E-03 0.4815907435 0.0192202354 55600.4698
88 -552.0287622695 0.326E-03 0.4816970575 0.0192225018 55741.4196
89 -552.0287231713 0.325E-03 0.4814898536 0.0192147330 55865.6357
90 -552.0287786878 0.326E-03 0.4818108217 0.0192244279 56137.3768
91 -552.0288004145 0.323E-03 0.4819807661 0.0192270744 56487.5043
92 -552.0288234340 0.315E-03 0.4821543211 0.0192295944 56667.2166
93 -552.0288871119 0.318E-03 0.4824015063 0.0192454453 56960.5715
94 -552.0288843916 0.314E-03 0.4823832033 0.0192453190 57205.4489
95 -552.0288611093 0.312E-03 0.4822389859 0.0192409140 57302.5216
96 -552.0288488469 0.309E-03 0.4821564876 0.0192390317 57398.6956
97 -552.0288496028 0.306E-03 0.4821424815 0.0192402804 57711.8036
98 -552.0288708122 0.303E-03 0.4822099291 0.0192461222 57865.0245
99 -552.0289167775 0.300E-03 0.4823811091 0.0192576196 58004.3277
100 -552.0289058712 0.297E-03 0.4822898370 0.0192563938 58127.8307
101 -552.0288898064 0.294E-03 0.4822597820 0.0192514628 58366.6316
103 -552.0289443757 0.291E-03 0.4825891979 0.0192608176 58718.6227
104 -552.0289289510 0.289E-03 0.4825534917 0.0192559265 59078.2168
105 -552.0289207564 0.286E-03 0.4825105240 0.0192540510 59376.2147
106 -552.0289489777 0.285E-03 0.4826078579 0.0192609642 59507.3315
107 -552.0289890292 0.285E-03 0.4828500092 0.0192680386 59564.3174
108 -552.0289905124 0.282E-03 0.4828554710 0.0192681419 59930.9716
110 -552.0290512431 0.276E-03 0.4832297972 0.0192782082 60115.3698
111 -552.0290503276 0.274E-03 0.4832335418 0.0192774391 60383.4634
112 -552.0290509491 0.271E-03 0.4832418384 0.0192773348 60657.1205
113 -552.0290480793 0.269E-03 0.4832128798 0.0192767554 60728.1531
114 -552.0290524272 0.266E-03 0.4832793468 0.0192763488 61051.7535
115 -552.0290263712 0.265E-03 0.4831007708 0.0192726272 61255.8227
116 -552.0290548694 0.265E-03 0.4831983742 0.0192801397 61458.9896
117 -552.0290653005 0.263E-03 0.4832281029 0.0192828198 61588.6561
118 -552.0290780854 0.261E-03 0.4833739841 0.0192825736 61591.4205
119 -552.0291008683 0.259E-03 0.4835110536 0.0192867439 61921.9681
120 -552.0290751646 0.259E-03 0.4834352843 0.0192799656 62105.1746
121 -552.0290809632 0.256E-03 0.4834725032 0.0192811683 62306.4495
122 -552.0290493263 0.253E-03 0.4833222381 0.0192750194 62419.5111
123 -552.0290852242 0.254E-03 0.4835037589 0.0192820790 62710.7936
124 -552.0290888226 0.252E-03 0.4835305777 0.0192831737 62936.8726
125 -552.0291084738 0.251E-03 0.4836264060 0.0192872336 63322.5506
126 -552.0291293750 0.250E-03 0.4837491149 0.0192907918 63454.5848
128 -552.0291276552 0.248E-03 0.4837617198 0.0192894059 63724.7104
129 -552.0291234790 0.247E-03 0.4837192050 0.0192889545 63769.8626
131 -552.0291488012 0.241E-03 0.4839406493 0.0192902933 63963.0597
132 -552.0291435813 0.239E-03 0.4838828722 0.0192900288 64027.5210
133 -552.0291590271 0.238E-03 0.4839774334 0.0192927180 64065.1415
134 -552.0291524294 0.236E-03 0.4839616993 0.0192911127 64305.9685
135 -552.0291533357 0.234E-03 0.4839430877 0.0192918446 64415.4861
136 -552.0291581894 0.232E-03 0.4840646357 0.0192897167 64596.8088
137 -552.0291806108 0.232E-03 0.4841699658 0.0192943319 64873.6736
138 -552.0291508583 0.232E-03 0.4840330214 0.0192880472 65009.0348
139 -552.0291563530 0.230E-03 0.4840835732 0.0192874442 65176.3661
141 -552.0292054053 0.229E-03 0.4843398780 0.0192973362 65204.3545
142 -552.0291989902 0.228E-03 0.4842588285 0.0192974820 65431.6196
143 -552.0292304419 0.228E-03 0.4844461164 0.0193028858 65669.7887
144 -552.0292580554 0.228E-03 0.4846329408 0.0193069790 65767.4142
145 -552.0292569720 0.227E-03 0.4846261936 0.0193066317 65863.2194
146 -552.0292504678 0.224E-03 0.4846422354 0.0193033702 65992.0838
147 -552.0292579807 0.222E-03 0.4846742265 0.0193049872 66226.3498
148 -552.0292590292 0.221E-03 0.4847089231 0.0193043642 66333.7126
149 -552.0292433545 0.220E-03 0.4845985258 0.0193023225 66700.2886
151 -552.0292586033 0.217E-03 0.4847111659 0.0193040779 66838.0451
152 -552.0292267764 0.218E-03 0.4845596809 0.0192975462 67049.8987
153 -552.0292158846 0.217E-03 0.4845153992 0.0192949670 67266.1256
154 -552.0292027469 0.216E-03 0.4844984061 0.0192911269 67457.9823
155 -552.0292332031 0.212E-03 0.4846660359 0.0192969015 67660.5716
156 -552.0292381844 0.211E-03 0.4846955591 0.0192982369 67826.5785
157 -552.0292099147 0.211E-03 0.4845360991 0.0192929066 68021.0875
158 -552.0292285531 0.211E-03 0.4846415126 0.0192961562 68095.0159
159 -552.0292159283 0.210E-03 0.4845636427 0.0192940463 68294.4844
160 -552.0292255389 0.209E-03 0.4846248566 0.0192952626 68430.1968
161 -552.0292145523 0.208E-03 0.4845690329 0.0192927568 68507.7437
162 -552.0292292649 0.207E-03 0.4846525858 0.0192951761 68578.4176
163 -552.0292356444 0.206E-03 0.4846049414 0.0192992151 68923.9375
165 -552.0292305563 0.205E-03 0.4845230071 0.0193002847 69060.1318
167 -552.0292016757 0.202E-03 0.4844181783 0.0192934677 69217.4268
168 -552.0292057869 0.201E-03 0.4844045171 0.0192958424 69410.2907
169 -552.0292117632 0.200E-03 0.4844227831 0.0192976967 69535.7034
170 -552.0292007394 0.199E-03 0.4843513960 0.0192959242 69767.3258
171 -552.0291840068 0.199E-03 0.4842522948 0.0192929799 69974.0225
172 -552.0291915269 0.198E-03 0.4842881867 0.0192948233 70199.7183
173 -552.0292018000 0.197E-03 0.4843684788 0.0192958908 70247.6787
174 -552.0291814410 0.197E-03 0.4842594952 0.0192920307 70411.2375
175 -552.0291820928 0.197E-03 0.4842643224 0.0192922620 70612.0626
176 -552.0291629832 0.197E-03 0.4841686075 0.0192883522 70755.0294
177 -552.0291711125 0.196E-03 0.4842325020 0.0192892673 70922.6561
179 -552.0291470991 0.195E-03 0.4841542877 0.0192833557 70943.4407
180 -552.0291484799 0.194E-03 0.4842289987 0.0192816593 71048.7896
181 -552.0291560613 0.193E-03 0.4843110704 0.0192817516 71332.9485
182 -552.0291497626 0.192E-03 0.4842838558 0.0192804653 71530.6468
183 -552.0291449373 0.191E-03 0.4842668465 0.0192791685 71583.2275
185 -552.0291539388 0.189E-03 0.4843135529 0.0192809774 71613.6902
186 -552.0291681439 0.188E-03 0.4843705580 0.0192843929 71728.0546
187 -552.0291787890 0.188E-03 0.4844513407 0.0192857846 71952.6808
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 57.749924 GB ] [ VIRT MEM : 64.456890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 698540.769211 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83696508
.. >>>>> [ RES MEM : 57.749924 GB ] [ VIRT MEM : 64.456890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 698540.955403 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83696508
* Number of comb teeth 100
* pt2_n_tasks_max 950
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8691264125238133
Summary at N_det = 83777822
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.93494761
# PT2 -0.09423118 0.00018763
# rPT2 -0.09244824 0.00018408
#
# E+PT2 -552.02917879 0.00018763
# E+rPT2 -552.02739585 0.00018408
# ============ =============================
N_det = 83777822
N_states = 1
* State 1
< S^2 > = 1.201615351555385E-002
E = -551.934947612896
Variance = 0.484451340653791
PT norm = 0.138873268233092
PT2 = -9.423117609034939E-002
rPT2 = -9.244823925860916E-002
E+PT2 = -552.029178788986 +/- 1.876346792406800E-004
E+rPT2 = -552.027395852154 +/- 1.840844658780747E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.59269124191
Vee = 404.097580970180
Vecp = 0.000000000000000E+000
T = 551.859511715712
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0974 -552.05072611
-0.0996 -552.05441484
-0.1019 -552.04765619
-0.1029 -552.04711324
-0.1042 -552.04571263
-0.1054 -552.04408097
-0.1076 -552.04390484
=========== ===================
* Number of unique beta determinants 5701314
* Number of unique alpha determinants 5798595
.. >>>>> [ RES MEM : 84.522411 GB ] [ VIRT MEM : 99.324303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 849787.746719 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 167555148
* Number of threads for diagonalization 72
* Memory(Gb) 239.3422721475363
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
Program exited with code 41.
Wall time: 236:03:18

21747
triazine/cc-pvdz/slurm-496708.out
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File diff suppressed because it is too large Load Diff

301
triazine/cc-pvdz/triazine.nofci.out
View File

@ -4815,3 +4815,304 @@ Davidson Diagonalization
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4655364539 0.008957 0.172E-02
2 -279.4739544493 0.011315 0.189E-03
3 -279.4742018279 0.011471 0.263E-04
4 -279.4742472080 0.011597 0.121E-05
5 -279.4742514407 0.011601 0.295E-06
6 -279.4742520796 0.011600 0.537E-07
7 -279.4742522371 0.011598 0.982E-08
8 -279.4742522693 0.011599 0.172E-08
9 -279.4742522749 0.011599 0.352E-09
10 -279.4742522760 0.011599 0.688E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 126.785282 GB ] [ VIRT MEM : 154.011696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 676309.918212 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 44.910328 GB ] [ VIRT MEM : 57.135700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 676317.863515 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -279.4742522759834
* S^2 of state 1 0.1159895144324425E-01
* Saved determinants 83886078
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 42.625729 GB ] [ VIRT MEM : 47.415192 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 677403.273447 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83831501
.. >>>>> [ RES MEM : 42.625729 GB ] [ VIRT MEM : 47.415192 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 677403.454129 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83831501
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.4742522759834
.. >>>>> [ RES MEM : 57.000866 GB ] [ VIRT MEM : 61.792957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 677484.291967 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83831501
.. >>>>> [ RES MEM : 57.000866 GB ] [ VIRT MEM : 61.792957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 677484.470806 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83831501
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 85281070
* Number of fragmented tasks 25429
* Number of threads for PT2 72
* Memory (Gb) 37.34359176557511
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.6033543711 0.292E-02 0.7844023268 0.0224296478 7944.3582
4 -279.6024053495 0.222E-02 0.7763275433 0.0223107505 10000.6033
5 -279.6024610595 0.180E-02 0.7792638536 0.0222505079 11568.3950
6 -279.6014355294 0.181E-02 0.7708855748 0.0221255932 13411.9064
7 -279.6015639411 0.152E-02 0.7724408241 0.0221208643 15068.8514
8 -279.6017652548 0.135E-02 0.7764031517 0.0220930311 16823.3975
9 -279.6016015592 0.119E-02 0.7768226195 0.0220267607 18509.8221
10 -279.6015457418 0.106E-02 0.7764448227 0.0220210746 19259.0362
11 -279.6017309875 0.970E-03 0.7777365962 0.0220432215 19747.6104
12 -279.6017833745 0.885E-03 0.7781956036 0.0220538732 21478.6990
13 -279.6018674079 0.817E-03 0.7788241637 0.0220701906 22277.2150
14 -279.6023337982 0.892E-03 0.7817499249 0.0221457878 23725.9728
15 -279.6021748717 0.824E-03 0.7814251349 0.0220994491 24947.3118
16 -279.6020331990 0.784E-03 0.7808827000 0.0220661706 25211.7153
17 -279.6021269987 0.741E-03 0.7809120905 0.0220947992 25608.1546
18 -279.6018889084 0.739E-03 0.7794669296 0.0220576651 26802.3442
19 -279.6016724372 0.668E-03 0.7783301362 0.0220149036 28536.0828
20 -279.6017356128 0.637E-03 0.7785247206 0.0220292247 30033.1750
21 -279.6018265280 0.612E-03 0.7791641763 0.0220451083 30280.0143
22 -279.6017754459 0.585E-03 0.7793135591 0.0220300123 31038.9580
23 -279.6020458033 0.622E-03 0.7813284610 0.0220685855 31818.5813
24 -279.6018636383 0.608E-03 0.7803020794 0.0220381074 33048.6789
25 -279.6021727960 0.661E-03 0.7822767903 0.0220895277 33734.2537
26 -279.6020514379 0.647E-03 0.7812564754 0.0220745138 34089.4643
27 -279.6021740550 0.634E-03 0.7826318004 0.0220768466 35473.5954
28 -279.6024197605 0.660E-03 0.7843609559 0.0221145349 36892.7671
29 -279.6025241012 0.645E-03 0.7854255050 0.0221204445 38886.6858
30 -279.6025041088 0.630E-03 0.7853895880 0.0221092450 39715.9510
31 -279.6025736186 0.613E-03 0.7861420733 0.0221132050 40142.9632
32 -279.6026809927 0.603E-03 0.7867881710 0.0221330969 41317.3039
33 -279.6027616693 0.590E-03 0.7870832457 0.0221518757 41833.0852
34 -279.6026450869 0.585E-03 0.7863470099 0.0221332267 43234.1519
35 -279.6026493520 0.568E-03 0.7864207032 0.0221344961 43830.8303
36 -279.6025349563 0.564E-03 0.7856891174 0.0221143161 44336.6200
37 -279.6027431006 0.587E-03 0.7872745615 0.0221419703 44748.2130
38 -279.6028489499 0.581E-03 0.7877390796 0.0221640649 45229.8810
39 -279.6027725082 0.583E-03 0.7873423043 0.0221498117 45533.4855
40 -279.6026856123 0.575E-03 0.7866765536 0.0221371451 46219.7819
41 -279.6026846295 0.561E-03 0.7867899436 0.0221336090 47376.5839
42 -279.6026811123 0.542E-03 0.7868356300 0.0221327999 48574.0210
43 -279.6028210792 0.538E-03 0.7877214834 0.0221542758 49802.3637
44 -279.6026726674 0.546E-03 0.7867045633 0.0221315513 50095.0379
45 -279.6026311298 0.535E-03 0.7865548579 0.0221225396 50781.1701
46 -279.6027334178 0.534E-03 0.7874675800 0.0221323546 50991.6558
47 -279.6026476335 0.522E-03 0.7870576563 0.0221151099 52127.8329
48 -279.6025880799 0.514E-03 0.7865873709 0.0221068984 52590.1831
49 -279.6025388413 0.506E-03 0.7863167788 0.0220985379 53095.6870
50 -279.6024335419 0.507E-03 0.7852871048 0.0220904321 53884.2912
51 -279.6024100764 0.497E-03 0.7850857618 0.0220883152 54495.6604
52 -279.6023775740 0.483E-03 0.7851736381 0.0220747823 54981.0433
53 -279.6024221464 0.476E-03 0.7854538247 0.0220815237 55249.4748
54 -279.6023966033 0.468E-03 0.7853319483 0.0220755757 55754.2583
55 -279.6023894780 0.460E-03 0.7854642914 0.0220708474 56210.4620
56 -279.6023590692 0.452E-03 0.7852174181 0.0220658425 56580.8488
57 -279.6023017382 0.448E-03 0.7850406099 0.0220529017 56714.1560
58 -279.6022549039 0.437E-03 0.7847398517 0.0220454692 57482.0402
59 -279.6022285533 0.430E-03 0.7846170314 0.0220411512 57738.7382
60 -279.6023625803 0.444E-03 0.7853897331 0.0220645595 58127.9414
61 -279.6024703256 0.449E-03 0.7859620775 0.0220852750 58532.8673
62 -279.6024659578 0.442E-03 0.7859004184 0.0220848835 58909.5230
63 -279.6025369901 0.441E-03 0.7864585591 0.0220940206 59716.7033
64 -279.6025476442 0.434E-03 0.7863313847 0.0221014446 60135.9089
67 -279.6025153220 0.419E-03 0.7863946282 0.0220878793 60419.5400
68 -279.6025062482 0.413E-03 0.7864516137 0.0220848422 60818.2040
69 -279.6025279256 0.407E-03 0.7867420342 0.0220854337 61436.5568
70 -279.6025651834 0.403E-03 0.7870432559 0.0220892355 61690.8520
71 -279.6025882186 0.398E-03 0.7872333200 0.0220910725 62284.4249
72 -279.6026254171 0.394E-03 0.7874696506 0.0220964507 62483.1454
73 -279.6025740128 0.392E-03 0.7871795798 0.0220874502 62617.6678
74 -279.6025407004 0.388E-03 0.7869453743 0.0220830635 63550.0910
75 -279.6024666408 0.381E-03 0.7865374245 0.0220677679 63754.3185
76 -279.6024984967 0.377E-03 0.7866963501 0.0220744135 64104.1869
77 -279.6024207846 0.380E-03 0.7862077724 0.0220618619 64772.3350
78 -279.6024563390 0.377E-03 0.7863466056 0.0220695521 65283.3208
79 -279.6024844911 0.373E-03 0.7865050288 0.0220742550 65559.2670
80 -279.6024554971 0.370E-03 0.7863087605 0.0220700301 66173.9390
81 -279.6023919599 0.371E-03 0.7858534512 0.0220618862 66447.6665
82 -279.6023638119 0.370E-03 0.7856919436 0.0220569061 66975.7059
83 -279.6023795651 0.366E-03 0.7858421340 0.0220582027 67360.5841
84 -279.6024051201 0.362E-03 0.7859682013 0.0220631640 67534.0426
85 -279.6023649546 0.360E-03 0.7857187019 0.0220559268 67798.4161
86 -279.6024302299 0.362E-03 0.7860221225 0.0220694624 68229.1049
87 -279.6024864346 0.362E-03 0.7863824068 0.0220777054 68837.5111
88 -279.6024179391 0.364E-03 0.7859143343 0.0220678336 69121.5316
89 -279.6024885826 0.367E-03 0.7862978848 0.0220811529 69311.4991
90 -279.6024526281 0.365E-03 0.7861239591 0.0220745752 69722.9471
91 -279.6023996842 0.351E-03 0.7858718947 0.0220662060 70366.8032
92 -279.6023674713 0.349E-03 0.7855390910 0.0220633572 70553.7912
93 -279.6023842551 0.345E-03 0.7856781644 0.0220651671 70900.7820
94 -279.6023261190 0.346E-03 0.7854305772 0.0220534883 71052.7201
95 -279.6023403732 0.343E-03 0.7856204157 0.0220533522 71309.2350
96 -279.6023759569 0.341E-03 0.7858859137 0.0220581081 71605.3630
97 -279.6024217256 0.339E-03 0.7861386756 0.0220661033 72154.3319
98 -279.6025107118 0.348E-03 0.7866761701 0.0220816677 72418.8120
99 -279.6024572692 0.348E-03 0.7862578085 0.0220745286 72491.6152
100 -279.6024378814 0.345E-03 0.7860620515 0.0220734267 72692.1052
101 -279.6024925932 0.346E-03 0.7862926894 0.0220849923 72988.4567
102 -279.6024869933 0.343E-03 0.7862569380 0.0220845559 73090.0240
103 -279.6024633675 0.340E-03 0.7860431161 0.0220819624 73680.4550
104 -279.6024946619 0.338E-03 0.7862869326 0.0220857113 74369.2069
105 -279.6024993609 0.335E-03 0.7864401386 0.0220832950 74797.2926
106 -279.6025217589 0.333E-03 0.7866077534 0.0220862695 74961.5570
107 -279.6025656672 0.333E-03 0.7869196986 0.0220921985 75124.7571
108 -279.6026155409 0.333E-03 0.7873506703 0.0220973111 75397.5447
109 -279.6026088363 0.324E-03 0.7873887873 0.0220952815 75443.9532
110 -279.6026114720 0.321E-03 0.7873067062 0.0220986418 75781.5219
111 -279.6025353791 0.327E-03 0.7867913032 0.0220878967 76116.9158
112 -279.6024855458 0.328E-03 0.7864130237 0.0220812065 76298.9250
113 -279.6024564080 0.326E-03 0.7862222824 0.0220768540 76793.6211
114 -279.6024997286 0.326E-03 0.7865672872 0.0220821177 77185.3551
115 -279.6024726982 0.324E-03 0.7863489845 0.0220784503 77494.9990
116 -279.6024720500 0.322E-03 0.7863920931 0.0220771564 77814.4897
117 -279.6024915944 0.319E-03 0.7865003369 0.0220810372 77839.5670
118 -279.6025795542 0.329E-03 0.7869408737 0.0220990199 77945.4989
119 -279.6025949322 0.326E-03 0.7869365011 0.0221040714 78364.4932
120 -279.6025759165 0.324E-03 0.7868914075 0.0220987551 78685.3040
121 -279.6025535390 0.322E-03 0.7868323391 0.0220934683 79020.8398
122 -279.6025579988 0.320E-03 0.7869021087 0.0220936841 79151.6160
123 -279.6025767529 0.318E-03 0.7869760039 0.0220976206 79806.7927
124 -279.6025813759 0.316E-03 0.7870231073 0.0220977337 80492.6289
125 -279.6025432009 0.315E-03 0.7867024380 0.0220929795 80854.1534
126 -279.6025538309 0.313E-03 0.7867087586 0.0220958339 81301.4602
127 -279.6025548243 0.311E-03 0.7867783888 0.0220950075 81436.0542
128 -279.6025500125 0.308E-03 0.7865938419 0.0220987615 81956.5497
129 -279.6025459131 0.306E-03 0.7865267550 0.0220988925 82090.7063
130 -279.6025618349 0.304E-03 0.7866461098 0.0221009358 82142.2210
131 -279.6025489829 0.302E-03 0.7865118477 0.0220998722 82642.3390
132 -279.6025267311 0.298E-03 0.7863187223 0.0220975826 83045.8120
134 -279.6024827601 0.296E-03 0.7860864397 0.0220895617 83213.7235
135 -279.6024830529 0.293E-03 0.7861214191 0.0220887688 83431.8811
136 -279.6024833228 0.291E-03 0.7861445244 0.0220878642 83686.5135
137 -279.6024567574 0.290E-03 0.7859329791 0.0220844856 84305.9911
138 -279.6024742473 0.289E-03 0.7860350785 0.0220876516 84635.2672
139 -279.6024588831 0.287E-03 0.7859564576 0.0220844240 85093.0106
140 -279.6024848087 0.286E-03 0.7861527248 0.0220876694 85108.1380
141 -279.6025025029 0.284E-03 0.7862709305 0.0220905963 85124.8620
142 -279.6025289402 0.283E-03 0.7864526217 0.0220942837 85425.5712
143 -279.6025404195 0.281E-03 0.7865499700 0.0220955940 85890.4870
144 -279.6025181927 0.280E-03 0.7864099801 0.0220921143 86144.7634
145 -279.6025432281 0.279E-03 0.7865786800 0.0220957326 86325.8640
146 -279.6025522327 0.277E-03 0.7866833631 0.0220960842 86633.7371
147 -279.6025442721 0.276E-03 0.7866249194 0.0220952346 86999.2150
148 -279.6025828973 0.277E-03 0.7869238467 0.0220997600 87197.8724
149 -279.6025883612 0.275E-03 0.7869710827 0.0221003497 87528.9693
150 -279.6025886186 0.273E-03 0.7870454419 0.0220987092 87833.3142
151 -279.6025464006 0.269E-03 0.7866759849 0.0220949188 87973.5090
152 -279.6025358138 0.268E-03 0.7866077202 0.0220930931 88450.6421
153 -279.6024979235 0.269E-03 0.7863424378 0.0220874869 88703.5160
154 -279.6025119939 0.267E-03 0.7864252825 0.0220901692 89063.3640
155 -279.6024991804 0.266E-03 0.7863201009 0.0220889053 89491.9465
156 -279.6025030781 0.264E-03 0.7863155228 0.0220901022 89782.9890
157 -279.6025084767 0.262E-03 0.7863639879 0.0220903796 90148.0890
158 -279.6025483882 0.264E-03 0.7866140144 0.0220968217 90349.8634
159 -279.6025794536 0.264E-03 0.7867860031 0.0221029423 90692.1731
160 -279.6025932375 0.263E-03 0.7868610798 0.0221056427 90934.7685
161 -279.6026007541 0.261E-03 0.7870792175 0.0221018107 91532.1861
165 -279.6026083845 0.259E-03 0.7871718038 0.0221020271 91797.8138
166 -279.6026298118 0.258E-03 0.7873488575 0.0221044467 91826.8823
167 -279.6026403925 0.257E-03 0.7874813343 0.0221049679 92005.0336
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 58.585091 GB ] [ VIRT MEM : 64.437939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 770031.243102 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83831501
.. >>>>> [ RES MEM : 58.585091 GB ] [ VIRT MEM : 64.437939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 770031.424531 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83831501
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8576712017547083
Summary at N_det = 83886078
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.47425228
# PT2 -0.12838812 0.00025658
# rPT2 -0.12561148 0.00025103
#
# E+PT2 -279.60264039 0.00025658
# E+rPT2 -279.59986375 0.00025103
# ============ =============================
N_det = 83886078
N_states = 1
* State 1
< S^2 > = 1.159895144324425E-002
E = -279.474252275983
Variance = 0.787481334340907
PT norm = 0.148677395528563
PT2 = -0.128388116540815
rPT2 = -0.125611478828275
E+PT2 = -279.602640392524 +/- 2.565824494128001E-004
E+rPT2 = -279.599863754812 +/- 2.510333649288864E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.43761311495
Vee = 305.744180725125
Vecp = 0.000000000000000E+000
T = 279.111453559575
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1332 -279.61880433
-0.1369 -279.61957808
-0.1391 -279.61962674
-0.1406 -279.62026998
-0.1418 -279.62178508
-0.1426 -279.62484313
-0.1456 -279.62735551
=========== ===================
* Number of unique beta determinants 6491941
* Number of unique alpha determinants 6504601