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300
benzene/cc-pvdz/benzene.localized.nofci.out
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@ -4400,3 +4400,303 @@ Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4327634693 0.005264 0.551E-03
2 -231.4372846158 0.006340 0.534E-04
3 -231.4374200141 0.006507 0.104E-04
4 -231.4374361301 0.006556 0.518E-06
5 -231.4374382506 0.006562 0.556E-07
6 -231.4374385680 0.006564 0.125E-07
7 -231.4374386330 0.006565 0.295E-08
8 -231.4374386482 0.006565 0.620E-09
9 -231.4374386514 0.006565 0.140E-09
10 -231.4374386521 0.006565 0.338E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 73.969978 GB ] [ VIRT MEM : 101.933014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302308.227986 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 33.032570 GB ] [ VIRT MEM : 53.495495 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302312.220949 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -231.4374386521179
* S^2 of state 1 0.6564854451755553E-02
* Saved determinants 41942967
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.722668 GB ] [ VIRT MEM : 45.875984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302801.129950 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41928531
.. >>>>> [ RES MEM : 30.722668 GB ] [ VIRT MEM : 45.875984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302801.220864 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41928531
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.4374386521179
.. >>>>> [ RES MEM : 37.288967 GB ] [ VIRT MEM : 51.504250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302838.316246 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41928531
.. >>>>> [ RES MEM : 37.288967 GB ] [ VIRT MEM : 51.504250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302838.403131 s ] [ CPU TIME: ************** 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
========== ================= =========== =============== =============== =================
3 -231.5166011813 0.195E-02 0.6045804863 0.0106441053 5036.6945
4 -231.5168369843 0.128E-02 0.6069996124 0.0106539065 6135.5859
5 -231.5175961420 0.133E-02 0.6143823297 0.0107306414 7121.9094
6 -231.5177365254 0.108E-02 0.6143059917 0.0107677295 8203.6928
7 -231.5180780014 0.968E-03 0.6179613935 0.0108004577 8969.7188
8 -231.5185526755 0.964E-03 0.6231192152 0.0108458245 9848.2479
9 -231.5180991176 0.880E-03 0.6195823764 0.0107808027 10707.1338
10 -231.5179800848 0.806E-03 0.6185312326 0.0107651866 10852.7810
11 -231.5182084922 0.751E-03 0.6205199310 0.0107960691 11094.0225
12 -231.5184013838 0.712E-03 0.6222492855 0.0108203684 11715.5540
13 -231.5182241083 0.678E-03 0.6209402108 0.0107981471 11991.1326
14 -231.5187319701 0.813E-03 0.6256191663 0.0108563513 12569.1287
15 -231.5190975048 0.852E-03 0.6290695228 0.0108988381 13072.7545
16 -231.5189422415 0.812E-03 0.6279480614 0.0108753647 13506.7089
18 -231.5190705599 0.737E-03 0.6287556003 0.0108939757 13859.2592
19 -231.5189315388 0.711E-03 0.6275759163 0.0108792330 14501.3372
20 -231.5186975277 0.709E-03 0.6256495785 0.0108504933 15311.6568
21 -231.5186443760 0.676E-03 0.6252595141 0.0108429689 15466.1529
22 -231.5184689644 0.669E-03 0.6237766028 0.0108218967 15645.2291
23 -231.5182210631 0.688E-03 0.6216886428 0.0107939125 15833.9944
24 -231.5183174809 0.665E-03 0.6221518683 0.0108102002 16218.9319
25 -231.5183092289 0.638E-03 0.6219501601 0.0108110081 16455.8320
26 -231.5182160233 0.620E-03 0.6207711616 0.0108059310 16529.7772
27 -231.5181974486 0.596E-03 0.6200894552 0.0108116539 17215.7869
28 -231.5182447091 0.576E-03 0.6204734074 0.0108174023 17883.1160
29 -231.5183425039 0.554E-03 0.6211727995 0.0108311105 18387.2963
30 -231.5183393790 0.535E-03 0.6213298053 0.0108266972 18983.4662
31 -231.5183641876 0.518E-03 0.6216488419 0.0108292572 19120.2734
32 -231.5183143164 0.504E-03 0.6210212436 0.0108265095 19582.4389
33 -231.5183457823 0.497E-03 0.6214008259 0.0108270597 19865.4609
34 -231.5182848778 0.486E-03 0.6209494027 0.0108179986 20480.1267
35 -231.5183016697 0.472E-03 0.6209663575 0.0108204951 20820.6558
36 -231.5184182021 0.473E-03 0.6219596368 0.0108346509 20970.8564
37 -231.5183269163 0.469E-03 0.6209971888 0.0108262407 21087.0400
38 -231.5183887910 0.461E-03 0.6216668775 0.0108320499 21421.1169
39 -231.5183408556 0.451E-03 0.6211468058 0.0108274727 21447.4800
40 -231.5182304812 0.443E-03 0.6203143692 0.0108119717 22059.5029
41 -231.5181347233 0.442E-03 0.6194677034 0.0108005107 22101.1881
42 -231.5181125190 0.432E-03 0.6192903526 0.0107971620 22595.9414
43 -231.5181322183 0.422E-03 0.6195106559 0.0107982979 23137.6879
44 -231.5181245189 0.412E-03 0.6195567402 0.0107959832 23653.1729
46 -231.5181457108 0.389E-03 0.6199120004 0.0107968631 23767.5350
47 -231.5181762626 0.382E-03 0.6200373939 0.0108024425 24019.0979
48 -231.5181239780 0.378E-03 0.6196424220 0.0107946425 24189.1050
49 -231.5181508377 0.352E-03 0.6198009436 0.0107985496 24390.9226
50 -231.5181668084 0.341E-03 0.6198556784 0.0108012976 24705.4241
51 -231.5181836934 0.335E-03 0.6199366542 0.0108044920 24838.5232
52 -231.5181364015 0.332E-03 0.6196906323 0.0107968834 25058.0720
53 -231.5181445847 0.325E-03 0.6199539690 0.0107948447 25495.1137
55 -231.5180995590 0.318E-03 0.6195802100 0.0107893735 25623.3388
56 -231.5180885521 0.320E-03 0.6195418235 0.0107868317 26039.7834
58 -231.5181817602 0.316E-03 0.6201834156 0.0108003635 26057.9962
59 -231.5181146584 0.317E-03 0.6195847823 0.0107926277 26281.4912
61 -231.5181005035 0.317E-03 0.6195041811 0.0107910196 26360.1530
62 -231.5181448502 0.315E-03 0.6198779448 0.0107961425 26692.6732
63 -231.5181371365 0.310E-03 0.6197716748 0.0107953520 26801.8911
64 -231.5181472858 0.306E-03 0.6198196250 0.0107969062 27070.6250
65 -231.5181880600 0.304E-03 0.6202886783 0.0108007720 27260.0842
67 -231.5181360147 0.297E-03 0.6198112575 0.0107950731 27296.4431
69 -231.5182727092 0.282E-03 0.6212769684 0.0108079810 27474.6988
70 -231.5183151423 0.281E-03 0.6216191736 0.0108132684 27729.9259
71 -231.5183305313 0.277E-03 0.6217575995 0.0108147901 27787.8880
72 -231.5183358049 0.274E-03 0.6216763433 0.0108169980 28170.9109
73 -231.5183436054 0.270E-03 0.6218245723 0.0108166234 28319.6167
75 -231.5183900752 0.260E-03 0.6221254188 0.0108238210 28325.8268
76 -231.5183683788 0.257E-03 0.6219297377 0.0108212740 28366.2036
77 -231.5183775271 0.254E-03 0.6219621035 0.0108230027 28576.4916
78 -231.5183937968 0.251E-03 0.6221376034 0.0108245937 28807.5100
80 -231.5183743218 0.247E-03 0.6219964928 0.0108216632 29022.3452
81 -231.5183385261 0.246E-03 0.6216219095 0.0108184125 29104.7209
82 -231.5183213891 0.240E-03 0.6214119680 0.0108172529 29282.7529
83 -231.5183473887 0.239E-03 0.6216526254 0.0108204380 29314.9745
84 -231.5183725790 0.237E-03 0.6217978632 0.0108243113 29495.0869
85 -231.5184114961 0.238E-03 0.6221626100 0.0108284746 29601.1490
86 -231.5184228744 0.235E-03 0.6222666081 0.0108296946 29786.2591
87 -231.5184565225 0.229E-03 0.6224461053 0.0108354734 29971.0947
88 -231.5184330367 0.227E-03 0.6222138906 0.0108331798 29975.9379
89 -231.5184239737 0.225E-03 0.6220243296 0.0108336246 30149.0709
90 -231.5184179477 0.223E-03 0.6219548713 0.0108328962 30201.0874
91 -231.5183965334 0.221E-03 0.6218091101 0.0108295236 30380.2383
92 -231.5184058691 0.219E-03 0.6219261446 0.0108298481 30502.0039
93 -231.5183979948 0.217E-03 0.6218585032 0.0108288212 30642.9383
94 -231.5184452603 0.211E-03 0.6223300872 0.0108338168 30944.0700
97 -231.5185003777 0.208E-03 0.6228323903 0.0108406687 31042.2241
98 -231.5185288824 0.208E-03 0.6231121138 0.0108433638 31141.9211
100 -231.5184976858 0.206E-03 0.6227950965 0.0108403153 31308.5440
103 -231.5183441036 0.197E-03 0.6215841152 0.0108205146 31542.1059
104 -231.5183363466 0.195E-03 0.6215526137 0.0108192329 31746.1423
105 -231.5183184888 0.194E-03 0.6213630684 0.0108174383 31948.9643
107 -231.5183429381 0.196E-03 0.6217332226 0.0108184843 32010.1669
108 -231.5183158665 0.191E-03 0.6213782589 0.0108172625 32056.8629
109 -231.5182958572 0.191E-03 0.6211869772 0.0108151926 32160.9993
110 -231.5182964076 0.189E-03 0.6212019009 0.0108149397 32223.0016
111 -231.5182788884 0.188E-03 0.6209913937 0.0108137114 32386.3707
112 -231.5182702956 0.187E-03 0.6209140977 0.0108126382 32457.9826
113 -231.5182886801 0.186E-03 0.6210856723 0.0108149649 32585.1290
114 -231.5183412417 0.192E-03 0.6215745039 0.0108207414 32861.5790
115 -231.5183318147 0.190E-03 0.6214793228 0.0108196759 32903.9956
117 -231.5183213238 0.186E-03 0.6213965859 0.0108187477 32909.9819
118 -231.5183155919 0.185E-03 0.6213536002 0.0108177744 33057.0261
119 -231.5183036601 0.184E-03 0.6212462964 0.0108164266 33106.3167
120 -231.5182835456 0.183E-03 0.6210285996 0.0108145333 33251.1368
121 -231.5182730220 0.182E-03 0.6209337622 0.0108133554 33253.9502
122 -231.5182433375 0.183E-03 0.6206268323 0.0108103228 33448.1639
123 -231.5182423350 0.182E-03 0.6206003158 0.0108104148 33638.8373
124 -231.5182507591 0.180E-03 0.6206211629 0.0108124218 33848.3055
125 -231.5182491653 0.179E-03 0.6206205044 0.0108118310 33995.9165
126 -231.5182313232 0.180E-03 0.6204521925 0.0108103523 34162.7940
127 -231.5182605033 0.181E-03 0.6207489988 0.0108130983 34237.2553
128 -231.5182495277 0.180E-03 0.6206538585 0.0108116244 34431.2601
129 -231.5182324213 0.179E-03 0.6204630386 0.0108100580 34460.2369
131 -231.5182062023 0.179E-03 0.6201745827 0.0108076590 34665.8752
134 -231.5183361552 0.182E-03 0.6214233607 0.0108214119 34849.0476
135 -231.5183432119 0.180E-03 0.6215115765 0.0108218445 34900.7291
136 -231.5183599706 0.180E-03 0.6216460195 0.0108239516 35069.8295
137 -231.5183600420 0.179E-03 0.6216559821 0.0108240283 35204.8357
138 -231.5183405458 0.178E-03 0.6214681497 0.0108219814 35398.0979
139 -231.5183534932 0.178E-03 0.6216122234 0.0108229459 35410.0724
140 -231.5183537078 0.176E-03 0.6215547870 0.0108237418 35455.5152
141 -231.5183665869 0.176E-03 0.6216434299 0.0108254425 35602.7008
142 -231.5183751148 0.175E-03 0.6216943171 0.0108269028 35720.7178
143 -231.5183851018 0.174E-03 0.6217943209 0.0108279789 35845.8239
144 -231.5183650777 0.174E-03 0.6215869797 0.0108260324 35913.8106
145 -231.5183432901 0.175E-03 0.6213804791 0.0108237062 36015.6583
146 -231.5183565242 0.174E-03 0.6215015002 0.0108252080 36106.9348
147 -231.5183499301 0.173E-03 0.6214394024 0.0108243871 36257.6039
148 -231.5183509434 0.172E-03 0.6214337846 0.0108247143 36428.9948
149 -231.5183564936 0.171E-03 0.6215236545 0.0108247531 36460.9918
150 -231.5183408905 0.167E-03 0.6214947936 0.0108213418 36476.0936
151 -231.5183291386 0.166E-03 0.6213650924 0.0108203451 36751.5778
152 -231.5183389364 0.166E-03 0.6214650394 0.0108214916 36819.8849
153 -231.5183271148 0.165E-03 0.6213456583 0.0108203061 36982.8709
154 -231.5183199919 0.164E-03 0.6212433508 0.0108199829 37148.2820
155 -231.5183281975 0.163E-03 0.6213361119 0.0108207233 37278.4129
156 -231.5183203892 0.162E-03 0.6212809081 0.0108195903 37379.9283
157 -231.5183175151 0.160E-03 0.6212556060 0.0108192142 37528.4081
158 -231.5183146637 0.159E-03 0.6212454830 0.0108187129 37637.7772
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 37.646820 GB ] [ VIRT MEM : 51.413654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 340637.709812 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41928531
.. >>>>> [ RES MEM : 37.646820 GB ] [ VIRT MEM : 51.413654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 340637.800906 s ] [ CPU TIME: ************** 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 0.8993838120037954
Summary at N_det = 41942967
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.43743865
# PT2 -0.08087601 0.00015944
# rPT2 -0.08001040 0.00015773
#
# E+PT2 -231.51831466 0.00015944
# E+rPT2 -231.51744905 0.00015773
# ============ =============================
N_det = 41942967
N_states = 1
* State 1
< S^2 > = 6.564854451755553E-003
E = -231.437438652118
Variance = 0.621245483036951
PT norm = 0.104013042165608
PT2 = -8.087601158293722E-002
rPT2 = -8.001040201131919E-002
E+PT2 = -231.518314663701 +/- 1.594391908823730E-004
E+rPT2 = -231.517449054129 +/- 1.577327258006067E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.246929710769
Vee = 278.708279861240
Vecp = 0.000000000000000E+000
T = 231.221392636564
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0824 -231.59435831
-0.0840 -231.58988925
-0.0855 -231.58126240
-0.0867 -231.57952944
-0.0880 -231.57898515
-0.0899 -231.58194083
-0.0940 -231.58293908
=========== ===================
* Number of unique beta determinants 5356566
* Number of unique alpha determinants 5423556
.. >>>>> [ RES MEM : 50.963902 GB ] [ VIRT MEM : 66.597164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 414873.018948 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83885910
* Number of threads for diagonalization 72
* Memory(Gb) 114.7719204910100
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4374386522 0.006565 0.113E-02
2 -231.4467343141 0.008305 0.189E-03
3 -231.4470845092 0.008661 0.265E-04
4 -231.4471368146 0.008803 0.182E-05
5 -231.4471450482 0.008826 0.322E-06
6 -231.4471469777 0.008827 0.968E-07

4227
furan/cc-pvdz/furan.restart.nofci.out
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