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Mickaël Véril 2020-11-03 10:20:46 +01:00
parent f06a8b89b2
commit 186ff52171
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cyclopentadiene/cc-pvdz/cyclopentadiene.nofci.out
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@ -4542,3 +4542,321 @@ Iter Energy S^2 Residual
6 -193.4285506921 0.011842 0.300E-07
7 -193.4285507941 0.011814 0.108E-07
8 -193.4285508186 0.011808 0.162E-08
9 -193.4285508228 0.011808 0.252E-09
10 -193.4285508235 0.011809 0.357E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 65.744747 GB ] [ VIRT MEM : 82.128513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163463.977510 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 24.807507 GB ] [ VIRT MEM : 33.690018 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163467.994533 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -193.4285508234690
* S^2 of state 1 0.1180893728642071E-01
* Saved determinants 41943037
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.730713 GB ] [ VIRT MEM : 28.006802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164019.242355 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41911940
.. >>>>> [ RES MEM : 23.730713 GB ] [ VIRT MEM : 28.006802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164019.333281 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41911940
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4285508234690
.. >>>>> [ RES MEM : 31.075512 GB ] [ VIRT MEM : 35.354301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164055.766213 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41911940
.. >>>>> [ RES MEM : 31.075512 GB ] [ VIRT MEM : 35.354301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164055.852816 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41911940
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42844420
* Number of fragmented tasks 19646
* Number of threads for PT2 72
* Memory (Gb) 27.66251030489802
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5263054825 0.211E-02 0.5327689001 0.0188100639 2959.0890
4 -193.5272579796 0.176E-02 0.5379697488 0.0189903218 3712.0472
5 -193.5261232951 0.193E-02 0.5320124141 0.0187647220 4369.0377
6 -193.5270043448 0.181E-02 0.5369607737 0.0189288500 5125.1894
7 -193.5277461510 0.170E-02 0.5404349080 0.0190804282 5711.2374
8 -193.5276938830 0.148E-02 0.5407667206 0.0190619319 6385.8404
9 -193.5279987489 0.134E-02 0.5423135004 0.0191217737 7103.7925
10 -193.5278697258 0.120E-02 0.5407985912 0.0191205481 7512.4751
11 -193.5275272024 0.114E-02 0.5389457187 0.0190591879 7616.1468
12 -193.5268985128 0.122E-02 0.5356551319 0.0189397293 8209.8592
13 -193.5267065732 0.109E-02 0.5353179168 0.0188767211 8495.6454
14 -193.5269139203 0.103E-02 0.5358677129 0.0189291074 9063.5617
15 -193.5269067945 0.960E-03 0.5356663935 0.0189312850 9570.5571
16 -193.5266337014 0.939E-03 0.5339928094 0.0188869540 9657.7824
17 -193.5267197334 0.876E-03 0.5344452753 0.0189037538 9808.8821
18 -193.5270491877 0.890E-03 0.5369244480 0.0189494440 10220.4867
19 -193.5270119010 0.842E-03 0.5365101672 0.0189483929 10866.7380
20 -193.5270028972 0.801E-03 0.5366224691 0.0189423788 11467.9423
21 -193.5271658219 0.779E-03 0.5380799611 0.0189604179 11690.1962
22 -193.5271488354 0.742E-03 0.5376785891 0.0189669890 11890.0204
23 -193.5274487374 0.798E-03 0.5392105871 0.0190259561 12180.5583
24 -193.5272044925 0.802E-03 0.5379556679 0.0189757811 12531.7502
25 -193.5272086682 0.769E-03 0.5379624203 0.0189782533 12683.1709
26 -193.5272732024 0.741E-03 0.5381383024 0.0189955879 12808.9241
27 -193.5272779825 0.713E-03 0.5381906766 0.0189947442 13373.3197
28 -193.5274333409 0.705E-03 0.5389063558 0.0190275674 13978.0943
29 -193.5272350685 0.662E-03 0.5381919943 0.0189744460 14529.8577
30 -193.5271747703 0.642E-03 0.5378921804 0.0189624095 14997.4293
31 -193.5271149813 0.624E-03 0.5374585643 0.0189537816 15197.6205
32 -193.5270288347 0.610E-03 0.5369319344 0.0189382955 15670.6880
33 -193.5270197299 0.591E-03 0.5367931862 0.0189378801 16097.1503
34 -193.5269362196 0.564E-03 0.5362102239 0.0189291173 16521.9109
35 -193.5271350849 0.583E-03 0.5372383487 0.0189663522 16907.5044
36 -193.5270280220 0.577E-03 0.5367843246 0.0189423930 16981.8399
37 -193.5270721021 0.556E-03 0.5370665391 0.0189490354 17365.4485
39 -193.5272478785 0.545E-03 0.5381953296 0.0189750269 17531.8413
40 -193.5271471035 0.540E-03 0.5373914099 0.0189630644 17762.7503
41 -193.5271217505 0.527E-03 0.5372940896 0.0189568420 18200.7120
42 -193.5270357542 0.516E-03 0.5371229067 0.0189287357 18596.5445
43 -193.5269402476 0.513E-03 0.5364941173 0.0189141629 19084.0799
44 -193.5268537822 0.509E-03 0.5358953763 0.0189015446 19329.4485
45 -193.5268550040 0.497E-03 0.5358537296 0.0189034386 19367.8053
46 -193.5267472588 0.477E-03 0.5353141333 0.0188811813 19668.5885
47 -193.5266750097 0.472E-03 0.5348645263 0.0188706816 19944.0073
48 -193.5266326323 0.464E-03 0.5345568736 0.0188644058 20216.9448
49 -193.5265333687 0.454E-03 0.5341630799 0.0188412941 20271.6243
50 -193.5265246829 0.445E-03 0.5342432510 0.0188371145 20583.5322
51 -193.5265041523 0.437E-03 0.5340196880 0.0188361404 20794.5583
52 -193.5265418402 0.430E-03 0.5342333122 0.0188430135 21151.7404
54 -193.5264374398 0.421E-03 0.5336287670 0.0188250526 21355.4004
55 -193.5264216333 0.413E-03 0.5336185126 0.0188199150 21557.2094
56 -193.5263447243 0.413E-03 0.5332236844 0.0188054866 21734.9344
58 -193.5262852650 0.409E-03 0.5328407606 0.0187954639 21904.2684
59 -193.5263097623 0.408E-03 0.5329412752 0.0188002091 22060.0282
61 -193.5263915438 0.402E-03 0.5335173342 0.0188115692 22180.4819
62 -193.5264186962 0.397E-03 0.5335813756 0.0188189483 22423.1085
63 -193.5264693888 0.394E-03 0.5337614500 0.0188313555 22818.3233
64 -193.5264857967 0.388E-03 0.5337716673 0.0188361764 22831.0066
65 -193.5264467294 0.384E-03 0.5334771030 0.0188320901 22887.2814
67 -193.5263911359 0.376E-03 0.5331072671 0.0188244121 23139.7953
68 -193.5263649637 0.371E-03 0.5330947428 0.0188151988 23250.2201
69 -193.5263374884 0.367E-03 0.5329133707 0.0188109775 23289.3643
70 -193.5263629199 0.362E-03 0.5331101318 0.0188147456 23488.8385
71 -193.5263368334 0.366E-03 0.5329715183 0.0188106280 23653.7873
72 -193.5263402073 0.360E-03 0.5328735057 0.0188142540 23795.4302
74 -193.5263605181 0.358E-03 0.5331005570 0.0188136853 24131.4836
75 -193.5263415224 0.354E-03 0.5330559550 0.0188082331 24347.2483
76 -193.5263750983 0.351E-03 0.5333018263 0.0188126832 24449.1133
77 -193.5264444392 0.353E-03 0.5336441783 0.0188271609 24602.7132
78 -193.5263927099 0.345E-03 0.5332318309 0.0188228871 24847.1710
79 -193.5263874757 0.340E-03 0.5331566043 0.0188231225 25023.8083
80 -193.5263564127 0.337E-03 0.5329922301 0.0188167028 25179.1015
81 -193.5263924975 0.335E-03 0.5331967908 0.0188233805 25401.3453
82 -193.5263617665 0.332E-03 0.5330570128 0.0188167178 25441.3283
83 -193.5263349950 0.329E-03 0.5329318527 0.0188109875 25582.1833
84 -193.5263772585 0.325E-03 0.5332617827 0.0188143419 25679.5704
85 -193.5263475440 0.322E-03 0.5330304766 0.0188107895 25730.3738
86 -193.5263419772 0.319E-03 0.5330511212 0.0188086932 25996.3023
87 -193.5263765320 0.317E-03 0.5332617929 0.0188145464 26234.9532
88 -193.5263614895 0.314E-03 0.5331622373 0.0188122960 26352.8868
90 -193.5264512258 0.320E-03 0.5337232723 0.0188270306 26530.2295
91 -193.5264056090 0.320E-03 0.5334148540 0.0188206094 26709.1634
92 -193.5264426132 0.318E-03 0.5336092468 0.0188272790 26823.0444
93 -193.5264541844 0.313E-03 0.5336425688 0.0188296759 26973.8873
94 -193.5264240626 0.311E-03 0.5334993353 0.0188233866 27213.9963
95 -193.5263943227 0.310E-03 0.5333395983 0.0188176312 27404.7654
97 -193.5263817156 0.306E-03 0.5333378855 0.0188130931 27548.0996
98 -193.5263524367 0.305E-03 0.5331183164 0.0188092483 27865.9559
101 -193.5264133622 0.297E-03 0.5335417831 0.0188176231 28021.4715
103 -193.5263521829 0.294E-03 0.5331821102 0.0188066542 28072.6502
104 -193.5263036757 0.295E-03 0.5328635861 0.0187992914 28314.3263
105 -193.5263503264 0.296E-03 0.5331698357 0.0188066122 28515.7904
106 -193.5263453463 0.293E-03 0.5332210368 0.0188036223 28623.4184
107 -193.5262976385 0.295E-03 0.5329490265 0.0187956950 28783.7783
110 -193.5262875239 0.286E-03 0.5329685807 0.0187922950 28824.1913
111 -193.5263291837 0.287E-03 0.5332372248 0.0187989699 28965.9684
112 -193.5263197941 0.284E-03 0.5332159501 0.0187963312 29212.1876
113 -193.5263238671 0.282E-03 0.5332099499 0.0187978458 29297.7763
114 -193.5263356702 0.280E-03 0.5332279503 0.0188013211 29446.8206
115 -193.5263814346 0.281E-03 0.5334718269 0.0188100575 29596.2433
116 -193.5263905055 0.279E-03 0.5335550765 0.0188108243 29619.7661
117 -193.5264271484 0.279E-03 0.5337876502 0.0188164496 29747.4962
119 -193.5264115254 0.275E-03 0.5337122238 0.0188130224 29903.4775
120 -193.5263884388 0.273E-03 0.5335627707 0.0188096293 29985.9617
121 -193.5264012952 0.271E-03 0.5336072847 0.0188126949 30233.6023
123 -193.5264130859 0.266E-03 0.5336571669 0.0188166363 30404.9156
124 -193.5264340091 0.265E-03 0.5337808032 0.0188205893 30592.9881
125 -193.5264395078 0.263E-03 0.5338134611 0.0188215953 30780.4154
126 -193.5264282082 0.261E-03 0.5337306764 0.0188204502 30990.3116
127 -193.5264486474 0.260E-03 0.5338369724 0.0188243776 31108.2883
128 -193.5264396826 0.258E-03 0.5337510474 0.0188237626 31209.0985
129 -193.5264050161 0.258E-03 0.5335738132 0.0188167549 31529.7344
132 -193.5263969045 0.249E-03 0.5335687540 0.0188143760 31697.4515
135 -193.5263569566 0.245E-03 0.5333045652 0.0188089872 31769.1943
136 -193.5263031432 0.249E-03 0.5329615306 0.0188004855 31932.4893
137 -193.5263028373 0.248E-03 0.5329600172 0.0188003437 32109.0782
138 -193.5262939563 0.246E-03 0.5329265418 0.0187982066 32276.0302
139 -193.5263019377 0.240E-03 0.5329672698 0.0187992683 32437.0820
140 -193.5263475592 0.243E-03 0.5332755926 0.0188062612 32570.2203
143 -193.5263562294 0.238E-03 0.5332955672 0.0188084341 32633.2777
144 -193.5263657325 0.236E-03 0.5333379831 0.0188106296 32784.1054
146 -193.5264074503 0.235E-03 0.5336019624 0.0188173750 32855.5483
147 -193.5264267520 0.234E-03 0.5336836747 0.0188218128 33011.4813
148 -193.5264339119 0.229E-03 0.5337414441 0.0188223415 33089.9343
149 -193.5264371568 0.227E-03 0.5337728948 0.0188226585 33176.1920
150 -193.5264563387 0.227E-03 0.5338765798 0.0188262814 33200.4745
151 -193.5264485847 0.225E-03 0.5338158631 0.0188253459 33301.3463
152 -193.5264451849 0.224E-03 0.5338675185 0.0188231058 33447.7813
153 -193.5264254318 0.223E-03 0.5337576357 0.0188194134 33571.5543
154 -193.5264126538 0.222E-03 0.5336885377 0.0188173867 33683.0574
155 -193.5263744783 0.219E-03 0.5334514278 0.0188109679 33880.0113
156 -193.5263757538 0.218E-03 0.5334410956 0.0188116270 33977.7073
157 -193.5263559454 0.218E-03 0.5333472007 0.0188073859 34056.3174
158 -193.5263712866 0.217E-03 0.5334931157 0.0188085202 34125.8694
159 -193.5263763066 0.215E-03 0.5334733889 0.0188106554 34235.2155
160 -193.5263778930 0.214E-03 0.5335058132 0.0188100195 34338.9287
161 -193.5264056381 0.214E-03 0.5336771361 0.0188145156 34353.9098
162 -193.5263856699 0.214E-03 0.5335593850 0.0188110626 34473.1503
163 -193.5263879494 0.213E-03 0.5335615619 0.0188117369 34592.5279
165 -193.5264366338 0.213E-03 0.5338439865 0.0188206534 34758.1073
167 -193.5264457003 0.210E-03 0.5338473221 0.0188237812 34793.5262
168 -193.5264444541 0.208E-03 0.5338582986 0.0188233362 34897.4914
169 -193.5264936958 0.213E-03 0.5341483462 0.0188320464 35036.8803
170 -193.5265065423 0.212E-03 0.5341952981 0.0188350612 35175.6244
171 -193.5265054467 0.211E-03 0.5341972650 0.0188346123 35275.8400
172 -193.5265106708 0.210E-03 0.5342017501 0.0188362076 35392.5109
173 -193.5264977932 0.209E-03 0.5341373279 0.0188336824 35424.0514
174 -193.5264910709 0.208E-03 0.5340967158 0.0188328015 35560.5836
175 -193.5264958370 0.207E-03 0.5341499709 0.0188329532 35688.4673
176 -193.5264827863 0.206E-03 0.5340702479 0.0188305755 35768.1972
177 -193.5264695860 0.205E-03 0.5339744626 0.0188287330 35870.5952
179 -193.5264602450 0.203E-03 0.5339533607 0.0188261292 35905.0167
180 -193.5264616870 0.202E-03 0.5339689128 0.0188262663 35987.7137
181 -193.5264446257 0.201E-03 0.5338765436 0.0188229023 36143.5908
182 -193.5264176285 0.198E-03 0.5336891996 0.0188188328 36258.5853
184 -193.5264451634 0.197E-03 0.5338672012 0.0188230551 36262.4273
186 -193.5264364298 0.195E-03 0.5337969405 0.0188219572 36344.2754
187 -193.5264228389 0.194E-03 0.5337624747 0.0188185328 36457.8358
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.099121 GB ] [ VIRT MEM : 35.808483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200676.371758 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41911940
.. >>>>> [ RES MEM : 31.099121 GB ] [ VIRT MEM : 35.808483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200676.463145 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41911940
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8658873901060481
Summary at N_det = 41943037
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.42855082
# PT2 -0.09787202 0.00019420
# rPT2 -0.09606423 0.00019062
#
# E+PT2 -193.52642284 0.00019420
# E+rPT2 -193.52461505 0.00019062
# ============ =============================
N_det = 41943037
N_states = 1
* State 1
< S^2 > = 1.180893728642071E-002
E = -193.428550823469
Variance = 0.533762474703520
PT norm = 0.137180657647228
PT2 = -9.787201542547216E-002
rPT2 = -9.606422760426996E-002
E+PT2 = -193.526422838895 +/- 1.942046543930616E-004
E+rPT2 = -193.524615051073 +/- 1.906175124760761E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.981782151069
Vee = 219.420171071215
Vecp = 0.000000000000000E+000
T = 193.243044380220
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0986 -193.56526149
-0.1005 -193.55473849
-0.1020 -193.54676297
-0.1030 -193.54621931
-0.1043 -193.54282515
-0.1064 -193.54438230
-0.1115 -193.54526934
=========== ===================
* Number of unique beta determinants 3846295
* Number of unique alpha determinants 3891399
.. >>>>> [ RES MEM : 45.338257 GB ] [ VIRT MEM : 56.260654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234848.880325 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886073
* Number of threads for diagonalization 72
* Memory(Gb) 122.7459119111300
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4285508236 0.011809 0.160E-02
2 -193.4359119716 0.013952 0.186E-03
3 -193.4361094787 0.014004 0.237E-04
4 -193.4361456156 0.013978 0.103E-05
5 -193.4361492958 0.013872 0.344E-06
6 -193.4361500772 0.013792 0.786E-07
7 -193.4361503080 0.013735 0.233E-07
8 -193.4361503607 0.013719 0.449E-08
9 -193.4361503718 0.013713 0.819E-09

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cyclopentadiene/cc-pvdz/slurm-486827.out
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cyclopentadiene/cc-pvtz/cyclopentadiene.fci.out
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@ -3712,3 +3712,323 @@ Iter Energy S^2 Residual
119 -193.6932252883 0.280E-03 0.9267757529 0.0219892374 63218.5277
120 -193.6932321285 0.278E-03 0.9266572577 0.0219931798 63960.9717
122 -193.6932335168 0.273E-03 0.9267498581 0.0219917366 64571.4714
123 -193.6932765902 0.274E-03 0.9272213962 0.0219946206 69341.6465
127 -193.6932865563 0.267E-03 0.9271121202 0.0220008388 69872.1164
134 -193.6931134539 0.261E-03 0.9254860078 0.0219824890 70256.0963
135 -193.6930976785 0.260E-03 0.9254280082 0.0219788295 71278.2726
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 28.539337 GB ] [ VIRT MEM : 32.355606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188678.203827 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 5242815
.. >>>>> [ RES MEM : 28.539337 GB ] [ VIRT MEM : 32.355606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188678.215857 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 5242815
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8434572963378427
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.55996520
# PT2 -0.13317237 0.00025933
# rPT2 -0.13030774 0.00025376
#
# E+PT2 -193.69313758 0.00025933
# E+rPT2 -193.69027294 0.00025376
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.149127056743814E-003
E = -193.559965204847
Variance = 0.925877842874325
PT norm = 0.148268624890572
PT2 = -0.133172370395541
rPT2 = -0.130307739119899
E+PT2 = -193.693137575242 +/- 2.593344639331821E-004
E+rPT2 = -193.690272943967 +/- 2.537559973636660E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.220013421382
Vee = 219.456013275932
Vecp = 0.000000000000000E+000
T = 193.314019064439
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1335 -193.77243831
-0.1429 -193.72728633
-0.1692 -193.72353892
-0.2179 -193.71219946
-0.2741 -193.71283174
-0.3356 -193.71363595
-0.3945 -193.71546197
=========== ===================
* Number of unique beta determinants 1145771
* Number of unique alpha determinants 1030335
.. >>>>> [ RES MEM : 31.870251 GB ] [ VIRT MEM : 37.677849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194091.795387 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 18.52043993771076
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.5599652061 0.003149 0.941E-03
2 -193.5640702259 0.004147 0.113E-03
3 -193.5641947184 0.004290 0.187E-04
4 -193.5642316337 0.004476 0.491E-05
5 -193.5642434295 0.004594 0.684E-06
6 -193.5642455338 0.004603 0.136E-06
7 -193.5642459234 0.004596 0.134E-07
8 -193.5642459548 0.004592 0.117E-08
9 -193.5642459574 0.004591 0.679E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 42.420959 GB ] [ VIRT MEM : 50.575855 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 241881.870666 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 32.733547 GB ] [ VIRT MEM : 38.542637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 241882.970569 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -193.5642459574383
* S^2 of state 1 0.4591337980645282E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.853783 GB ] [ VIRT MEM : 35.334808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242093.446789 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485649
.. >>>>> [ RES MEM : 30.853783 GB ] [ VIRT MEM : 35.334808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242093.470596 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485649
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.5642459574383
.. >>>>> [ RES MEM : 32.651123 GB ] [ VIRT MEM : 37.132683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242102.725771 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485649
.. >>>>> [ RES MEM : 32.651123 GB ] [ VIRT MEM : 37.132683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242102.748713 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485649
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 15243363
* Number of fragmented tasks 110528
* Number of threads for PT2 72
* Memory (Gb) 202.8368210503087
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6950201049 0.418E-02 0.9223598579 0.0212466624 8573.7479
4 -193.6953746089 0.288E-02 0.9284105972 0.0211774024 9940.7580
5 -193.6948419095 0.225E-02 0.9177362346 0.0212479690 11132.8418
6 -193.6945406301 0.184E-02 0.9133742204 0.0212494195 12460.4418
7 -193.6941039083 0.161E-02 0.9079688472 0.0212232209 13781.9979
8 -193.6946077588 0.149E-02 0.9114063730 0.0213149694 15078.6928
9 -193.6948008898 0.133E-02 0.9150200626 0.0213144152 19834.1948
13 -193.6943403852 0.974E-03 0.9140361594 0.0211932862 20258.8398
14 -193.6944775411 0.911E-03 0.9159390631 0.0212081239 21646.3446
15 -193.6944278384 0.848E-03 0.9150909330 0.0212075172 22344.9033
16 -193.6946286837 0.818E-03 0.9165011165 0.0212467415 22490.6749
17 -193.6946770019 0.769E-03 0.9156431422 0.0212948093 23508.8982
18 -193.6947502142 0.728E-03 0.9186609129 0.0212841472 24499.6618
19 -193.6948040666 0.691E-03 0.9175973697 0.0213247663 25892.0980
20 -193.6946257598 0.679E-03 0.9164760596 0.0212902678 26859.7189
21 -193.6945325026 0.665E-03 0.9159714988 0.0212736893 27619.2708
22 -193.6946037660 0.638E-03 0.9169853453 0.0212700737 28401.3695
23 -193.6947123539 0.619E-03 0.9180662626 0.0212798248 32804.4568
28 -193.6949915897 0.531E-03 0.9209715933 0.0212846637 34283.9512
29 -193.6950414700 0.514E-03 0.9213268243 0.0212950638 35041.2959
30 -193.6951177260 0.503E-03 0.9212731414 0.0213185263 37411.2068
32 -193.6949792709 0.491E-03 0.9195841610 0.0213124785 39712.8680
34 -193.6950213419 0.469E-03 0.9200593648 0.0213156220 40460.8447
35 -193.6948866925 0.475E-03 0.9187045517 0.0213025627 40666.7846
36 -193.6948761597 0.462E-03 0.9179811952 0.0213084522 41585.3673
37 -193.6947919200 0.463E-03 0.9174555503 0.0212903217 42201.7883
38 -193.6947996610 0.451E-03 0.9173168691 0.0212919029 42725.5929
39 -193.6947607257 0.441E-03 0.9170348891 0.0212858019 46287.6058
42 -193.6947651417 0.420E-03 0.9173379431 0.0212772000 50073.7472
45 -193.6946763329 0.407E-03 0.9166812549 0.0212631880 52675.0261
50 -193.6945255068 0.414E-03 0.9149781998 0.0212550081 53177.2259
51 -193.6945280443 0.402E-03 0.9146031573 0.0212650351 54025.5869
52 -193.6945085272 0.395E-03 0.9143288842 0.0212675556 54454.9238
53 -193.6945174321 0.388E-03 0.9146248787 0.0212646513 55218.0019
54 -193.6945549626 0.382E-03 0.9148024802 0.0212715661 56047.6130
55 -193.6945819721 0.376E-03 0.9147394216 0.0212782301 56958.4788
56 -193.6945574282 0.370E-03 0.9149675900 0.0212643323 59543.0560
61 -193.6946368922 0.381E-03 0.9155707538 0.0212698459 59854.8177
62 -193.6947202016 0.384E-03 0.9160656526 0.0212858318 63768.3448
63 -193.6948044853 0.388E-03 0.9169751616 0.0212920998 65294.4379
71 -193.6947872312 0.359E-03 0.9166970974 0.0212961801 65943.4639
72 -193.6947006487 0.365E-03 0.9160597283 0.0212825134 66360.8849
73 -193.6947123967 0.360E-03 0.9160377075 0.0212852783 66878.6949
74 -193.6946348394 0.364E-03 0.9155728783 0.0212728995 67732.5748
75 -193.6946531877 0.359E-03 0.9155865218 0.0212785008 68373.9790
76 -193.6946604203 0.354E-03 0.9159857989 0.0212727094 71109.6150
78 -193.6946790006 0.350E-03 0.9161090795 0.0212773184 73955.7264
84 -193.6947072195 0.329E-03 0.9166130761 0.0212717733 76067.5498
86 -193.6947430529 0.324E-03 0.9169551387 0.0212745221 76612.7070
87 -193.6947455080 0.320E-03 0.9169097624 0.0212768420 77321.0709
89 -193.6946982638 0.315E-03 0.9163962932 0.0212709474 78061.6138
90 -193.6946659375 0.313E-03 0.9160981481 0.0212682981 78610.8310
91 -193.6946632901 0.310E-03 0.9160750639 0.0212694100 79276.4774
92 -193.6946790234 0.306E-03 0.9161503915 0.0212753021 79993.1310
93 -193.6946486544 0.305E-03 0.9159482586 0.0212715723 80753.8303
94 -193.6945847193 0.308E-03 0.9153567289 0.0212625716 80923.3119
95 -193.6946518046 0.312E-03 0.9159848924 0.0212709308 82317.5198
97 -193.6946650979 0.306E-03 0.9163468127 0.0212674271 83549.0729
98 -193.6946663050 0.303E-03 0.9165988590 0.0212634749 87365.0308
106 -193.6947164702 0.292E-03 0.9169007521 0.0212737030 87528.4965
107 -193.6946797821 0.292E-03 0.9167419420 0.0212662588 88408.4309
109 -193.6947340770 0.289E-03 0.9171698725 0.0212716850 88959.5850
110 -193.6947673244 0.288E-03 0.9173891929 0.0212785604 89560.3880
111 -193.6947899512 0.287E-03 0.9176463881 0.0212800558 94451.2458
120 -193.6947673507 0.271E-03 0.9170805749 0.0212834906 95049.7571
121 -193.6947897592 0.269E-03 0.9172203321 0.0212865509 95286.3280
122 -193.6947485456 0.270E-03 0.9169982738 0.0212790283 96217.2210
123 -193.6948007351 0.273E-03 0.9174500012 0.0212853410 96983.6789
124 -193.6948129328 0.271E-03 0.9174864022 0.0212871719 97602.6314
125 -193.6947767316 0.271E-03 0.9171550804 0.0212831022 **********
131 -193.6947028430 0.266E-03 0.9166772185 0.0212729617 **********
132 -193.6947245903 0.265E-03 0.9167744493 0.0212770747 **********
133 -193.6947513946 0.264E-03 0.9169524667 0.0212812686 **********
135 -193.6947668480 0.262E-03 0.9170320161 0.0212837044 **********
142 -193.6948824316 0.252E-03 0.9176786081 0.0213034139 **********
143 -193.6948545188 0.252E-03 0.9175466166 0.0212980768 **********
149 -193.6947870851 0.247E-03 0.9171367916 0.0212862240 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 34.329124 GB ] [ VIRT MEM : 38.487381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355748.535850 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485649
.. >>>>> [ RES MEM : 34.329124 GB ] [ VIRT MEM : 38.487381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355748.559679 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485649
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.56424596
# PT2 -0.13053540 0.00024571
# rPT2 -0.12781466 0.00024058
#
# E+PT2 -193.69478135 0.00024571
# E+rPT2 -193.69206062 0.00024058
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 4.591337980645282E-003
E = -193.564245957438
Variance = 0.917075120331964
PT norm = 0.145899217604953
PT2 = -0.130535397335213
rPT2 = -0.127814660130184
E+PT2 = -193.694781354774 +/- 2.457061936847233E-004
E+rPT2 = -193.692060617568 +/- 2.405849622309471E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.235151060093
Vee = 219.456199142016
Vecp = 0.000000000000000E+000
T = 193.324690084474
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1303 -193.78371070
-0.1335 -193.77718626
-0.1429 -193.73688459
-0.1692 -193.72665299
-0.2179 -193.71446909
-0.2741 -193.71428188
-0.3356 -193.71467909
=========== ===================
Wall time: 98:51:26

406
cyclopentadiene/cc-pvtz/cyclopentadiene.natorb.out Normal file
View File

@ -0,0 +1,406 @@
Date: 31/10/2020 14:06:33
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : cyclopentadiene
Task server running : tcp://172.28.0.243:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.009022 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029031 s ] [ CPU TIME: 0.021459 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030835 s ] [ CPU TIME: 0.022082 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048050 s ] [ CPU TIME: 0.022998 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048618 s ] [ CPU TIME: 0.023406 s ] <<<<< ..
* mo_num 234
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.116423 s ] [ CPU TIME: 1.467286 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.140642 s ] [ CPU TIME: 2.960737 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 10485760
* Dimension of the psi arrays 10485760
* N_int 4
Read psi_det
* Number of unique beta determinants 1145771
* Number of unique alpha determinants 1030335
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.835121 GB ] [ VIRT MEM : 8.766762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.740459 s ] [ CPU TIME: 11795.810909 s ] <<<<< ..
* Number of active MOs 229
* Number of core MOs 5
* Number of inactive MOs 0
Core MOs:
1 2 3 4 5
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90 91 92 93 94 95
96 97 98 99 100 101
102 103 104 105 106 107
108 109 110 111 112 113
114 115 116 117 118 119
120 121 122 123 124 125
126 127 128 129 130 131
132 133 134 135 136 137
138 139 140 141 142 143
144 145 146 147 148 149
150 151 152 153 154 155
156 157 158 159 160 161
162 163 164 165 166 167
168 169 170 171 172 173
174 175 176 177 178 179
180 181 182 183 184 185
186 187 188 189 190 191
192 193 194 195 196 197
198 199 200 201 202 203
204 205 206 207 208 209
210 211 212 213 214 215
216 217 218 219 220 221
222 223 224 225 226 227
228 229 230 231 232 233
234
Core, Inactive and Active MOs:
1 2 3 4 5 6
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
115 116 117 118 119 120
121 122 123 124 125 126
127 128 129 130 131 132
133 134 135 136 137 138
139 140 141 142 143 144
145 146 147 148 149 150
151 152 153 154 155 156
157 158 159 160 161 162
163 164 165 166 167 168
169 170 171 172 173 174
175 176 177 178 179 180
181 182 183 184 185 186
187 188 189 190 191 192
193 194 195 196 197 198
199 200 201 202 203 204
205 206 207 208 209 210
211 212 213 214 215 216
217 218 219 220 221 222
223 224 225 226 227 228
229 230 231 232 233 234
.. >>>>> [ RES MEM : 3.835522 GB ] [ VIRT MEM : 8.766762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.746357 s ] [ CPU TIME: 11796.232005 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 2.0000000000 10.0000000000
6 1.9860811655 11.9860811655
7 1.9833488309 13.9694299964
8 1.9832322671 15.9526622634
9 1.9792266661 17.9318889296
10 1.9787904673 19.9106793968
11 1.9774470997 21.8881264965
12 1.9751599999 23.8632864964
13 1.9740507354 25.8373372318
14 1.9717762724 27.8091135042
15 1.9706615639 29.7797750682
16 1.9697125348 31.7494876030
17 1.9569603051 33.7064479081
18 1.9366820929 35.6431300010
19 0.0504693262 35.6935993272
20 0.0294829838 35.7230823110
21 0.0166759443 35.7397582553
22 0.0157901085 35.7555483638
23 0.0135461739 35.7690945378
24 0.0135172648 35.7826118026
25 0.0124739873 35.7950857899
26 0.0120146143 35.8071004043
27 0.0115189348 35.8186193391
28 0.0109990426 35.8296183817
29 0.0103128037 35.8399311854
30 0.0097690608 35.8497002462
31 0.0093525549 35.8590528011
32 0.0070344642 35.8660872653
33 0.0063989799 35.8724862452
34 0.0062824301 35.8787686753
35 0.0060944558 35.8848631311
36 0.0060108119 35.8908739431
37 0.0058153286 35.8966892716
38 0.0058069579 35.9024962295
39 0.0055789364 35.9080751659
40 0.0055655079 35.9136406738
41 0.0048815526 35.9185222265
42 0.0043992832 35.9229215096
43 0.0036584026 35.9265799123
44 0.0036225057 35.9302024180
45 0.0033950509 35.9335974688
46 0.0029759483 35.9365734171
47 0.0028277666 35.9394011837
48 0.0025841096 35.9419852933
49 0.0025533456 35.9445386389
50 0.0024560677 35.9469947066
51 0.0022252677 35.9492199743
52 0.0021416083 35.9513615826
53 0.0020589615 35.9534205441
54 0.0020291318 35.9554496760
55 0.0019100640 35.9573597399
56 0.0016601472 35.9590198872
57 0.0015950755 35.9606149627
58 0.0013952311 35.9620101939
59 0.0013533604 35.9633635543
60 0.0012839079 35.9646474622
61 0.0011658379 35.9658133001
62 0.0011185780 35.9669318781
63 0.0010885269 35.9680204050
64 0.0010862205 35.9691066255
65 0.0010825192 35.9701891447
66 0.0010784835 35.9712676282
67 0.0010133142 35.9722809424
68 0.0009523339 35.9732332763
69 0.0009431081 35.9741763844
70 0.0009217005 35.9750980848
71 0.0009064308 35.9760045156
72 0.0008661210 35.9768706367
73 0.0008228692 35.9776935059
74 0.0007801968 35.9784737027
75 0.0007700237 35.9792437264
76 0.0006567179 35.9799004442
77 0.0006432413 35.9805436855
78 0.0006008602 35.9811445458
79 0.0005718893 35.9817164350
80 0.0005584797 35.9822749147
81 0.0005321637 35.9828070785
82 0.0005298557 35.9833369341
83 0.0004970404 35.9838339745
84 0.0004877953 35.9843217698
85 0.0004553456 35.9847771153
86 0.0004393618 35.9852164771
87 0.0004292574 35.9856457345
88 0.0004188895 35.9860646239
89 0.0004047612 35.9864693852
90 0.0003592385 35.9868286237
91 0.0003543149 35.9871829386
92 0.0003529644 35.9875359030
93 0.0003518984 35.9878878014
94 0.0003388207 35.9882266222
95 0.0003291208 35.9885557429
96 0.0003223955 35.9888781385
97 0.0003189848 35.9891971233
98 0.0003166606 35.9895137838
99 0.0002856998 35.9897994836
100 0.0002835561 35.9900830397
101 0.0002777061 35.9903607457
102 0.0002743104 35.9906350561
103 0.0002658363 35.9909008924
104 0.0002603446 35.9911612371
105 0.0002565130 35.9914177501
106 0.0002435977 35.9916613478
107 0.0002369578 35.9918983056
108 0.0002327671 35.9921310727
109 0.0002275722 35.9923586449
110 0.0002119491 35.9925705941
111 0.0002021977 35.9927727918
112 0.0001958037 35.9929685954
113 0.0001936225 35.9931622179
114 0.0001907570 35.9933529749
115 0.0001838166 35.9935367915
116 0.0001825269 35.9937193184
117 0.0001816644 35.9939009828
118 0.0001755146 35.9940764974
119 0.0001729356 35.9942494329
120 0.0001573278 35.9944067607
121 0.0001517558 35.9945585165
122 0.0001511183 35.9947096348
123 0.0001466131 35.9948562480
124 0.0001463028 35.9950025508
125 0.0001428549 35.9951454056
126 0.0001401412 35.9952855468
127 0.0001365470 35.9954220938
128 0.0001327947 35.9955548885
129 0.0001312992 35.9956861877
130 0.0001272041 35.9958133917
131 0.0001189948 35.9959323866
132 0.0001163594 35.9960487459
133 0.0001115629 35.9961603089
134 0.0001104287 35.9962707375
135 0.0001045488 35.9963752863
136 0.0001009664 35.9964762528
137 0.0000990990 35.9965753518
138 0.0000985668 35.9966739186
139 0.0000940612 35.9967679798
140 0.0000894393 35.9968574191
141 0.0000873926 35.9969448117
142 0.0000853626 35.9970301744
143 0.0000845175 35.9971146918
144 0.0000832106 35.9971979024
145 0.0000793767 35.9972772791
146 0.0000785675 35.9973558467
147 0.0000784775 35.9974343242
148 0.0000741602 35.9975084844
149 0.0000703815 35.9975788659
150 0.0000687570 35.9976476229
151 0.0000684495 35.9977160724
152 0.0000657364 35.9977818088
153 0.0000639756 35.9978457844
154 0.0000626727 35.9979084571
155 0.0000607085 35.9979691656
156 0.0000577376 35.9980269032
157 0.0000574249 35.9980843281
158 0.0000551063 35.9981394344
159 0.0000529409 35.9981923753
160 0.0000521225 35.9982444978
161 0.0000511523 35.9982956501
162 0.0000502466 35.9983458967
163 0.0000497348 35.9983956316
164 0.0000489338 35.9984445654
165 0.0000483126 35.9984928780
166 0.0000472820 35.9985401600
167 0.0000466033 35.9985867633
168 0.0000424961 35.9986292594
169 0.0000422422 35.9986715016
170 0.0000418516 35.9987133531
171 0.0000405611 35.9987539143
172 0.0000387660 35.9987926802
173 0.0000386248 35.9988313050
174 0.0000383088 35.9988696139
175 0.0000370280 35.9989066419
176 0.0000366595 35.9989433015
177 0.0000353438 35.9989786453
178 0.0000345569 35.9990132021
179 0.0000338761 35.9990470783
180 0.0000337208 35.9990807991
181 0.0000332127 35.9991140117
182 0.0000330501 35.9991470619
183 0.0000325232 35.9991795851
184 0.0000317631 35.9992113482
185 0.0000311539 35.9992425021
186 0.0000303477 35.9992728498
187 0.0000292461 35.9993020960
188 0.0000271107 35.9993292067
189 0.0000264812 35.9993556879
190 0.0000261622 35.9993818501
191 0.0000258914 35.9994077414
192 0.0000248567 35.9994325981
193 0.0000237972 35.9994563953
194 0.0000237863 35.9994801816
195 0.0000235080 35.9995036896
196 0.0000231720 35.9995268616
197 0.0000220149 35.9995488765
198 0.0000215678 35.9995704443
199 0.0000211962 35.9995916405
200 0.0000203303 35.9996119708
201 0.0000199344 35.9996319052
202 0.0000194850 35.9996513902
203 0.0000190686 35.9996704588
204 0.0000189446 35.9996894034
205 0.0000175752 35.9997069786
206 0.0000167378 35.9997237164
207 0.0000164528 35.9997401692
208 0.0000163942 35.9997565634
209 0.0000155889 35.9997721522
210 0.0000149282 35.9997870805
211 0.0000147735 35.9998018540
212 0.0000140660 35.9998159200
213 0.0000136061 35.9998295261
214 0.0000126888 35.9998422150
215 0.0000124721 35.9998546871
216 0.0000123216 35.9998670086
217 0.0000114440 35.9998784526
218 0.0000113677 35.9998898203
219 0.0000112186 35.9999010389
220 0.0000102751 35.9999113140
221 0.0000094900 35.9999208040
222 0.0000094194 35.9999302234
223 0.0000092451 35.9999394686
224 0.0000085130 35.9999479815
225 0.0000079034 35.9999558850
226 0.0000079032 35.9999637881
227 0.0000069283 35.9999707165
228 0.0000066340 35.9999773504
229 0.0000054294 35.9999827798
230 0.0000041810 35.9999869608
231 0.0000037895 35.9999907503
232 0.0000033272 35.9999940775
233 0.0000029867 35.9999970641
234 0.0000029359 36.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 3.844185 GB ] [ VIRT MEM : 8.876984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.788967 s ] [ CPU TIME: 11799.249142 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 3.844185 GB ] [ VIRT MEM : 8.876984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.790020 s ] [ CPU TIME: 11799.323469 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:05:19

4160
cyclopentadiene/cc-pvtz/cyclopentadiene.nofci.out Normal file
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33280
cyclopentadiene/cc-pvtz/slurm-486865.out
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635
imidazole/cc-pvdz/imidazole.nofci.out
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@ -4336,3 +4336,638 @@ Extrapolated energies
* Number of unique beta determinants 1408673
* Number of unique alpha determinants 1429002
.. >>>>> [ RES MEM : 13.618465 GB ] [ VIRT MEM : 21.090057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42965.732822 s ] [ CPU TIME: 3008552.820733 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 72
* Memory(Gb) 32.03411827608943
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4802523209 0.004527 0.509E-03
2 -225.4827143497 0.005493 0.252E-04
3 -225.4827576254 0.005539 0.595E-05
4 -225.4827643505 0.005569 0.156E-06
5 -225.4827648797 0.005576 0.263E-07
6 -225.4827649391 0.005577 0.543E-08
7 -225.4827649541 0.005578 0.118E-08
8 -225.4827649579 0.005579 0.233E-09
9 -225.4827649586 0.005579 0.449E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 32.998127 GB ] [ VIRT MEM : 45.154526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64482.101402 s ] [ CPU TIME: 4503146.673605 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.467018 GB ] [ VIRT MEM : 20.933315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64484.015457 s ] [ CPU TIME: 4503154.171736 s ] <<<<< ..
* Energy of state 1 -225.4827649586250
* S^2 of state 1 0.5579368379505713E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.906097 GB ] [ VIRT MEM : 18.105614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64735.770348 s ] [ CPU TIME: 4506251.003799 s ] <<<<< ..
* Number of generators 20959975
.. >>>>> [ RES MEM : 12.906097 GB ] [ VIRT MEM : 18.105614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64735.815728 s ] [ CPU TIME: 4506254.263597 s ] <<<<< ..
* Number of selectors 20959975
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.4827649586250
.. >>>>> [ RES MEM : 16.462627 GB ] [ VIRT MEM : 21.664532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64751.624676 s ] [ CPU TIME: 4506936.095429 s ] <<<<< ..
* Number of generators 20959975
.. >>>>> [ RES MEM : 16.462627 GB ] [ VIRT MEM : 21.664532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64751.668359 s ] [ CPU TIME: 4506936.138946 s ] <<<<< ..
* Number of selectors 20959975
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 22149582
* Number of fragmented tasks 26605
* Number of threads for PT2 72
* Memory (Gb) 20.17829210404307
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5941067728 0.472E-02 0.6463743271 0.0201605264 1874.0550
4 -225.5954335168 0.343E-02 0.6539344103 0.0204158861 2398.0326
5 -225.5950545443 0.262E-02 0.6524415038 0.0203369731 2778.3056
6 -225.5938827075 0.245E-02 0.6437236030 0.0201747658 3178.0307
7 -225.5939504778 0.205E-02 0.6438575046 0.0201942431 3677.7935
8 -225.5935608916 0.183E-02 0.6422303381 0.0200906133 3996.5174
9 -225.5937702806 0.164E-02 0.6436469521 0.0201229635 4485.9577
10 -225.5941756939 0.152E-02 0.6463870071 0.0201874630 4759.0585
11 -225.5939019145 0.140E-02 0.6445702281 0.0201491679 4875.7978
12 -225.5937455082 0.130E-02 0.6443437654 0.0201023595 5189.8493
13 -225.5935168941 0.122E-02 0.6430962387 0.0200602108 5429.3476
14 -225.5936057254 0.113E-02 0.6432475299 0.0200855979 5826.5325
15 -225.5932665223 0.111E-02 0.6408706446 0.0200375723 6138.8537
17 -225.5935864289 0.104E-02 0.6420280002 0.0201170132 6425.6418
18 -225.5937855864 0.100E-02 0.6429277023 0.0201596128 6556.2776
19 -225.5936904649 0.938E-03 0.6424046165 0.0201447381 7022.1455
20 -225.5936428567 0.891E-03 0.6422257039 0.0201352014 7366.1534
21 -225.5935862596 0.848E-03 0.6417361054 0.0201279564 7459.4149
22 -225.5935399753 0.839E-03 0.6420205231 0.0201049139 7734.1335
23 -225.5935069036 0.802E-03 0.6420844197 0.0200934507 7877.9786
24 -225.5934739463 0.768E-03 0.6422996211 0.0200762866 8202.5314
26 -225.5932979581 0.732E-03 0.6413847213 0.0200451465 8295.5107
27 -225.5931693804 0.702E-03 0.6406419703 0.0200237917 8805.3115
28 -225.5930067175 0.696E-03 0.6397521607 0.0199921654 9120.6845
29 -225.5930938546 0.677E-03 0.6402795253 0.0200060154 9413.0517
30 -225.5931622127 0.658E-03 0.6409711319 0.0200100856 9622.8618
31 -225.5929899807 0.659E-03 0.6398081778 0.0199832160 9651.3096
32 -225.5931808653 0.667E-03 0.6409158975 0.0200154492 10002.6887
33 -225.5933178350 0.678E-03 0.6414162508 0.0200483839 10310.3836
34 -225.5933760958 0.660E-03 0.6418480095 0.0200570671 10568.9819
35 -225.5933551086 0.641E-03 0.6417067980 0.0200537351 10618.2805
36 -225.5933307809 0.623E-03 0.6415066251 0.0200519855 10943.1701
37 -225.5933665031 0.607E-03 0.6417267285 0.0200558664 11132.1007
39 -225.5936211283 0.579E-03 0.6433425356 0.0200986649 11307.9860
40 -225.5935785108 0.566E-03 0.6429241405 0.0200949983 11381.9051
41 -225.5935844519 0.552E-03 0.6427420177 0.0201005722 11768.4325
42 -225.5936092875 0.519E-03 0.6427565760 0.0201092534 12115.3054
43 -225.5935095249 0.516E-03 0.6421345898 0.0200920709 12440.6249
45 -225.5934211707 0.499E-03 0.6417222605 0.0200729238 12609.2115
47 -225.5933442270 0.476E-03 0.6416383440 0.0200508258 12937.8946
48 -225.5933549153 0.466E-03 0.6418957802 0.0200467570 13046.0087
49 -225.5932760203 0.463E-03 0.6413964856 0.0200331211 13164.9396
50 -225.5932038906 0.455E-03 0.6407837383 0.0200276955 13399.7615
51 -225.5931988355 0.446E-03 0.6406636591 0.0200290868 13516.7116
52 -225.5932724743 0.444E-03 0.6411863624 0.0200395647 13693.9887
54 -225.5932616924 0.434E-03 0.6410884847 0.0200383979 13872.3546
55 -225.5932496793 0.426E-03 0.6408599761 0.0200412159 13987.5486
58 -225.5932446657 0.396E-03 0.6410385187 0.0200349763 14213.3886
59 -225.5931720574 0.396E-03 0.6404356263 0.0200267173 14257.8215
60 -225.5931291699 0.391E-03 0.6401104177 0.0200205746 14370.0079
61 -225.5930798934 0.388E-03 0.6398165211 0.0200117931 14470.0916
63 -225.5932206402 0.389E-03 0.6405652570 0.0200383870 14768.2722
64 -225.5932177847 0.382E-03 0.6404439452 0.0200404006 14811.3666
65 -225.5932577947 0.379E-03 0.6407905669 0.0200454165 14907.4765
67 -225.5932753168 0.370E-03 0.6407801084 0.0200508705 15027.6755
68 -225.5933202937 0.367E-03 0.6410335893 0.0200582489 15126.7585
69 -225.5934738159 0.356E-03 0.6420350998 0.0200823688 15271.0626
70 -225.5934777477 0.351E-03 0.6420510058 0.0200832374 15367.3011
71 -225.5934729875 0.346E-03 0.6419272229 0.0200852915 15540.1921
72 -225.5934489106 0.342E-03 0.6417428982 0.0200821188 15601.1165
73 -225.5935277979 0.347E-03 0.6422678815 0.0200941640 15605.4665
74 -225.5935063478 0.343E-03 0.6422690383 0.0200868599 15834.7822
75 -225.5934697942 0.340E-03 0.6421008010 0.0200792768 15874.1945
76 -225.5935246668 0.339E-03 0.6424644865 0.0200874208 15895.9506
77 -225.5935318544 0.335E-03 0.6424162437 0.0200915701 16184.3444
78 -225.5935506894 0.331E-03 0.6425386355 0.0200944303 16242.1773
79 -225.5935743254 0.328E-03 0.6428127215 0.0200954176 16286.5046
80 -225.5935396635 0.325E-03 0.6425392019 0.0200907174 16567.9788
81 -225.5935100635 0.323E-03 0.6423717866 0.0200856305 16681.9705
83 -225.5935467070 0.318E-03 0.6427420616 0.0200878683 16808.4085
84 -225.5935432739 0.315E-03 0.6426152398 0.0200903111 16858.7367
85 -225.5936424134 0.327E-03 0.6432849007 0.0201051275 16927.9465
86 -225.5937166538 0.332E-03 0.6436673806 0.0201194639 17164.3587
88 -225.5936387458 0.329E-03 0.6430705967 0.0201099478 17314.8307
89 -225.5936741448 0.327E-03 0.6432948666 0.0201155648 17383.0366
90 -225.5936365132 0.326E-03 0.6430207870 0.0201103751 17515.1206
91 -225.5936429531 0.322E-03 0.6431854795 0.0201084737 17644.1526
92 -225.5935681705 0.328E-03 0.6426077716 0.0200988755 17678.9327
93 -225.5935878129 0.325E-03 0.6427294872 0.0201017707 17763.1975
94 -225.5935450503 0.324E-03 0.6424481762 0.0200949764 17890.7545
95 -225.5935369342 0.321E-03 0.6424665076 0.0200919984 18016.1075
97 -225.5935992109 0.319E-03 0.6428394619 0.0201022817 18059.7946
98 -225.5936668184 0.323E-03 0.6432726468 0.0201129702 18331.9185
101 -225.5935951185 0.317E-03 0.6427296281 0.0201031526 18335.2215
103 -225.5935663080 0.311E-03 0.6425121035 0.0200993512 18562.1495
104 -225.5935331035 0.310E-03 0.6422643653 0.0200946338 18619.1365
105 -225.5934677874 0.309E-03 0.6419149371 0.0200819323 18816.1506
106 -225.5934627130 0.306E-03 0.6418788317 0.0200810359 18998.5316
110 -225.5934618078 0.296E-03 0.6418388891 0.0200813735 19084.1317
111 -225.5934829629 0.294E-03 0.6420731865 0.0200825175 19233.6476
112 -225.5934993492 0.292E-03 0.6422035564 0.0200848057 19536.9586
114 -225.5935480463 0.289E-03 0.6424529543 0.0200944226 19547.8238
115 -225.5935316684 0.292E-03 0.6423941267 0.0200906012 19607.8716
116 -225.5935341124 0.289E-03 0.6423486606 0.0200931909 19747.4015
118 -225.5935109030 0.286E-03 0.6421581239 0.0200906344 19882.3836
119 -225.5935596561 0.288E-03 0.6423982659 0.0201005426 19970.8747
120 -225.5935737966 0.286E-03 0.6425013992 0.0201020415 20039.9186
121 -225.5935372218 0.286E-03 0.6423100771 0.0200950759 20215.5094
123 -225.5935252953 0.282E-03 0.6422583789 0.0200927571 20362.7571
124 -225.5934952150 0.281E-03 0.6420742931 0.0200878544 20604.6615
126 -225.5934911389 0.279E-03 0.6419498386 0.0200896613 20740.0044
127 -225.5934338425 0.279E-03 0.6415948289 0.0200800748 20822.2394
128 -225.5934431228 0.277E-03 0.6416631709 0.0200813715 21053.5401
131 -225.5934516283 0.272E-03 0.6417086144 0.0200825062 21242.9083
132 -225.5934684418 0.270E-03 0.6417869937 0.0200855783 21348.3606
134 -225.5934612896 0.267E-03 0.6416391633 0.0200868258 21399.5916
136 -225.5934014588 0.267E-03 0.6413874564 0.0200729265 21442.5375
137 -225.5933738639 0.266E-03 0.6411924884 0.0200689470 21710.2696
138 -225.5933359508 0.267E-03 0.6409138683 0.0200640757 21817.8665
139 -225.5933545900 0.266E-03 0.6410483937 0.0200664785 21972.4745
143 -225.5933389870 0.260E-03 0.6410358939 0.0200620120 22295.6094
144 -225.5933640440 0.260E-03 0.6412532622 0.0200646363 22338.2677
147 -225.5934005981 0.252E-03 0.6415733350 0.0200684351 22417.1071
148 -225.5933875278 0.251E-03 0.6414972010 0.0200661942 22594.6958
150 -225.5934125415 0.250E-03 0.6418071015 0.0200665235 22737.6398
152 -225.5934517651 0.249E-03 0.6421448173 0.0200706265 22868.9577
153 -225.5934489180 0.247E-03 0.6421514233 0.0200695641 22935.7715
154 -225.5934280970 0.247E-03 0.6420142971 0.0200664383 23039.9905
155 -225.5933828490 0.236E-03 0.6416995715 0.0200599293 23169.5286
156 -225.5933563357 0.236E-03 0.6415271075 0.0200553981 23256.2546
157 -225.5933566364 0.235E-03 0.6415518579 0.0200549527 23342.4146
158 -225.5933666007 0.234E-03 0.6416013256 0.0200567582 23552.4585
160 -225.5933240549 0.233E-03 0.6413320856 0.0200496869 23838.2584
164 -225.5934100993 0.233E-03 0.6418934982 0.0200632264 23891.3636
165 -225.5934112419 0.232E-03 0.6419455849 0.0200624377 23988.7861
167 -225.5934317965 0.231E-03 0.6420322792 0.0200668937 24127.9592
169 -225.5934495338 0.228E-03 0.6421786702 0.0200692259 24192.6276
170 -225.5934400802 0.227E-03 0.6421298626 0.0200674352 24285.9725
171 -225.5934598161 0.226E-03 0.6422419560 0.0200709194 24360.2326
172 -225.5934464856 0.225E-03 0.6421617301 0.0200685966 24459.7568
174 -225.5934579888 0.223E-03 0.6422851819 0.0200693702 24558.3546
175 -225.5934704987 0.222E-03 0.6423889891 0.0200707893 24646.1867
176 -225.5934869950 0.222E-03 0.6424691774 0.0200741855 24686.4724
177 -225.5935135690 0.222E-03 0.6426352466 0.0200784485 24769.4145
179 -225.5935492190 0.221E-03 0.6428159160 0.0200855856 24795.9945
180 -225.5935419338 0.217E-03 0.6427894000 0.0200831566 24854.7500
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.585117 GB ] [ VIRT MEM : 24.778156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89688.145369 s ] [ CPU TIME: 6286846.196656 s ] <<<<< ..
* Number of generators 20959975
.. >>>>> [ RES MEM : 19.585117 GB ] [ VIRT MEM : 24.778156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89688.189855 s ] [ CPU TIME: 6286846.240348 s ] <<<<< ..
* Number of selectors 20959975
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8563552762351927
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.48276496
# PT2 -0.11077698 0.00021686
# rPT2 -0.10859602 0.00021259
#
# E+PT2 -225.59354193 0.00021686
# E+rPT2 -225.59136098 0.00021259
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 5.579368379505713E-003
E = -225.482764958625
Variance = 0.642789399991603
PT norm = 0.141715054219292
PT2 = -0.110776975212957
rPT2 = -0.108596024252583
E+PT2 = -225.593541933838 +/- 2.168576682728453E-004
E+rPT2 = -225.591360982878 +/- 2.125882256474716E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.075415859961
Vee = 238.867089073842
Vecp = 0.000000000000000E+000
T = 225.221212106430
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1106 -225.62090289
-0.1122 -225.61372942
-0.1140 -225.60277474
-0.1155 -225.59813103
-0.1178 -225.60637159
-0.1245 -225.61508819
-0.1410 -225.61567763
=========== ===================
* Number of unique beta determinants 2181055
* Number of unique alpha determinants 2188324
.. >>>>> [ RES MEM : 24.103516 GB ] [ VIRT MEM : 32.671059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99147.457599 s ] [ CPU TIME: 6937225.224731 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 72
* Memory(Gb) 62.08977331593633
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4827649593 0.005579 0.898E-03
2 -225.4871059888 0.007125 0.682E-04
3 -225.4871985998 0.007204 0.118E-04
4 -225.4872146865 0.007261 0.364E-06
5 -225.4872159174 0.007269 0.814E-07
6 -225.4872160848 0.007268 0.136E-07
7 -225.4872161271 0.007267 0.290E-08
8 -225.4872161363 0.007268 0.597E-09
9 -225.4872161383 0.007267 0.138E-09
10 -225.4872161387 0.007268 0.228E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 64.682827 GB ] [ VIRT MEM : 80.719391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194644.451344 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 23.745552 GB ] [ VIRT MEM : 32.279430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194648.401799 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -225.4872161386884
* S^2 of state 1 0.7267544011466382E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.553288 GB ] [ VIRT MEM : 27.771984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195152.343620 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41920989
.. >>>>> [ RES MEM : 22.553288 GB ] [ VIRT MEM : 27.771984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195152.438333 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41920989
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.4872161386884
.. >>>>> [ RES MEM : 30.054119 GB ] [ VIRT MEM : 35.276718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195189.775420 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41920989
.. >>>>> [ RES MEM : 30.054119 GB ] [ VIRT MEM : 35.276718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195189.868106 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41920989
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 43113684
* Number of fragmented tasks 26938
* Number of threads for PT2 72
* Memory (Gb) 22.30847632151097
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5926092902 0.115E-02 0.6208578529 0.0188348384 3504.4637
4 -225.5935244969 0.112E-02 0.6239249526 0.0190538155 4320.1982
5 -225.5937749899 0.886E-03 0.6259651805 0.0191006814 5178.1823
6 -225.5945585180 0.109E-02 0.6304444479 0.0192405893 6032.2378
7 -225.5942631664 0.964E-03 0.6275421793 0.0192193546 6809.6395
8 -225.5937388864 0.100E-02 0.6256349774 0.0190981637 7652.0005
9 -225.5934363544 0.925E-03 0.6226959636 0.0190804671 8487.2164
10 -225.5929263914 0.977E-03 0.6181812295 0.0190394198 8714.6617
11 -225.5934526826 0.103E-02 0.6213196448 0.0191270842 9040.0280
12 -225.5936122361 0.974E-03 0.6216263308 0.0191722133 9672.9074
13 -225.5935125586 0.900E-03 0.6219594010 0.0191310174 10234.9184
14 -225.5938663862 0.906E-03 0.6236255700 0.0192061403 10817.1756
15 -225.5939194231 0.828E-03 0.6236514421 0.0192219485 11347.0104
16 -225.5936232619 0.830E-03 0.6211992330 0.0191907758 11614.9065
17 -225.5935175600 0.786E-03 0.6203318892 0.0191775800 11639.9408
18 -225.5936696730 0.757E-03 0.6216073957 0.0191958060 12156.3677
19 -225.5936264214 0.723E-03 0.6214131970 0.0191827560 12871.3734
20 -225.5937316049 0.694E-03 0.6223675693 0.0191930136 13554.7577
21 -225.5938262367 0.667E-03 0.6230003358 0.0192083809 13865.3565
22 -225.5936597040 0.647E-03 0.6217311153 0.0191887965 14099.3178
23 -225.5934761446 0.645E-03 0.6203375788 0.0191667289 14425.2016
24 -225.5933934874 0.623E-03 0.6199706704 0.0191454346 14899.3901
25 -225.5933674613 0.598E-03 0.6199805055 0.0191394072 15292.6745
26 -225.5933595828 0.574E-03 0.6206224565 0.0191201824 15428.5855
27 -225.5931663123 0.599E-03 0.6190868407 0.0190997214 16085.2574
28 -225.5932986146 0.592E-03 0.6202592136 0.0191125466 16758.1897
29 -225.5932795586 0.572E-03 0.6198417658 0.0191157073 17366.7124
30 -225.5936851574 0.687E-03 0.6218919632 0.0191940744 17928.8921
31 -225.5935870520 0.672E-03 0.6217092893 0.0191656576 18181.8075
32 -225.5935915380 0.648E-03 0.6213772881 0.0191768189 18761.1516
33 -225.5935134940 0.632E-03 0.6212939454 0.0191538466 19106.1083
34 -225.5934428278 0.618E-03 0.6208305679 0.0191415299 19683.6394
35 -225.5935737614 0.614E-03 0.6215117725 0.0191649045 20057.5065
36 -225.5936309557 0.599E-03 0.6219419780 0.0191710830 20341.6657
37 -225.5936950136 0.577E-03 0.6224661821 0.0191783627 20605.2995
38 -225.5936410525 0.565E-03 0.6222107815 0.0191688177 20777.7335
39 -225.5936652381 0.550E-03 0.6223518625 0.0191729962 21098.7405
40 -225.5937842281 0.549E-03 0.6230031585 0.0191949405 21425.2684
41 -225.5937195223 0.540E-03 0.6225059602 0.0191875418 21998.4106
42 -225.5936898628 0.528E-03 0.6223658712 0.0191805967 22546.4401
43 -225.5938597925 0.540E-03 0.6233400234 0.0192094871 23166.7315
44 -225.5938463857 0.528E-03 0.6231586404 0.0192089632 23253.7765
45 -225.5938039558 0.517E-03 0.6228098533 0.0192048637 23549.5927
46 -225.5936558797 0.527E-03 0.6219529836 0.0191768487 23759.6845
47 -225.5937501304 0.525E-03 0.6226086041 0.0191908091 24183.1088
48 -225.5939399540 0.548E-03 0.6234837965 0.0192305242 24471.8595
49 -225.5938482956 0.545E-03 0.6228120288 0.0192189455 24737.2395
50 -225.5939338951 0.541E-03 0.6234008802 0.0192314840 25100.3566
51 -225.5939601146 0.530E-03 0.6235196040 0.0192378539 25387.8285
52 -225.5939124039 0.525E-03 0.6233154803 0.0192268359 25639.8919
53 -225.5938636516 0.518E-03 0.6228982883 0.0192228477 25794.6015
54 -225.5938124617 0.510E-03 0.6225128216 0.0192152305 26187.9525
55 -225.5937556898 0.504E-03 0.6221766651 0.0192058627 26403.3365
56 -225.5937877588 0.496E-03 0.6225605103 0.0192065977 26553.2456
57 -225.5937921714 0.487E-03 0.6225479649 0.0192077861 26591.7586
58 -225.5938344891 0.481E-03 0.6227509615 0.0192152369 26901.4355
59 -225.5937875795 0.475E-03 0.6224003022 0.0192090901 27060.3676
60 -225.5938506790 0.471E-03 0.6227559966 0.0192201383 27120.4457
61 -225.5939237905 0.454E-03 0.6232405412 0.0192309931 27443.5374
62 -225.5939189246 0.446E-03 0.6231435616 0.0192315883 27690.4416
63 -225.5939035224 0.439E-03 0.6230774831 0.0192284351 28077.2799
64 -225.5939866274 0.440E-03 0.6233777468 0.0192485550 28220.4625
65 -225.5939793713 0.434E-03 0.6235599762 0.0192410543 28294.3368
67 -225.5940575527 0.425E-03 0.6239132274 0.0192572667 28741.0306
69 -225.5940359869 0.423E-03 0.6237470104 0.0192551848 28993.0324
70 -225.5940641141 0.418E-03 0.6240240239 0.0192569901 29212.0396
71 -225.5939712384 0.422E-03 0.6234497311 0.0192419145 29464.4194
72 -225.5940018138 0.417E-03 0.6236632486 0.0192463435 29618.1703
73 -225.5939760329 0.412E-03 0.6235069993 0.0192418639 29627.9096
74 -225.5939190682 0.411E-03 0.6231075099 0.0192333848 30088.3272
75 -225.5939002921 0.405E-03 0.6231093054 0.0192269739 30461.8176
77 -225.5938400067 0.397E-03 0.6225955681 0.0192210292 30895.4285
78 -225.5938055595 0.393E-03 0.6223017740 0.0192169789 31087.2809
79 -225.5937461898 0.393E-03 0.6219547550 0.0192069618 31252.1916
80 -225.5937363210 0.388E-03 0.6219199942 0.0192045284 31574.7555
81 -225.5937217697 0.383E-03 0.6218654815 0.0192013738 32007.6778
83 -225.5936599486 0.371E-03 0.6216873414 0.0191862909 32133.6805
84 -225.5936371606 0.367E-03 0.6214900410 0.0191837786 32305.8296
85 -225.5936236631 0.363E-03 0.6214136280 0.0191814250 32385.4999
86 -225.5935618247 0.364E-03 0.6209287801 0.0191736859 32612.2938
87 -225.5935129957 0.363E-03 0.6204425708 0.0191700975 32939.4950
88 -225.5935285445 0.360E-03 0.6206183727 0.0191709588 33067.8209
89 -225.5934966111 0.357E-03 0.6204170149 0.0191655943 33158.6215
90 -225.5934510250 0.356E-03 0.6200810149 0.0191592658 33519.4090
91 -225.5934414086 0.352E-03 0.6200304605 0.0191579255 33652.2225
92 -225.5934645766 0.349E-03 0.6202236408 0.0191599827 33827.0725
93 -225.5934496533 0.342E-03 0.6200529639 0.0191598776 33970.9055
94 -225.5934616546 0.338E-03 0.6201554685 0.0191618254 34201.0046
96 -225.5934599816 0.332E-03 0.6201091671 0.0191615948 34384.5845
97 -225.5934829714 0.329E-03 0.6202921086 0.0191646176 34613.7280
98 -225.5934429128 0.328E-03 0.6199684591 0.0191603578 34770.5933
100 -225.5934852407 0.323E-03 0.6202608824 0.0191660996 34849.5285
101 -225.5934840318 0.320E-03 0.6202111166 0.0191671498 35145.8807
103 -225.5934556730 0.315E-03 0.6199434426 0.0191662701 35367.2215
104 -225.5934698836 0.312E-03 0.6201070991 0.0191667498 35739.0968
105 -225.5934636035 0.309E-03 0.6201325209 0.0191640874 35943.2405
106 -225.5934010385 0.312E-03 0.6196523433 0.0191562053 36138.0575
108 -225.5934795483 0.311E-03 0.6200775002 0.0191707212 36347.6155
110 -225.5933918486 0.312E-03 0.6194877938 0.0191572135 36489.9237
111 -225.5933723138 0.310E-03 0.6194186106 0.0191528686 36710.9195
112 -225.5934443897 0.298E-03 0.6198021515 0.0191660239 37091.8174
114 -225.5934889662 0.295E-03 0.6199686323 0.0191765728 37285.9065
115 -225.5934888449 0.293E-03 0.6199360172 0.0191768749 37408.6125
116 -225.5934826656 0.290E-03 0.6199582636 0.0191747262 37666.5204
117 -225.5935006795 0.288E-03 0.6200055951 0.0191793813 37712.9196
119 -225.5934857766 0.284E-03 0.6200565046 0.0191735390 37890.1726
120 -225.5935212046 0.284E-03 0.6202811879 0.0191791355 38078.4565
121 -225.5934951676 0.283E-03 0.6201027474 0.0191750928 38245.7419
122 -225.5934705773 0.282E-03 0.6198745418 0.0191731557 38306.6037
123 -225.5934395558 0.281E-03 0.6196851905 0.0191678277 38634.0262
124 -225.5934515368 0.279E-03 0.6198036474 0.0191688109 38926.3806
125 -225.5933882866 0.273E-03 0.6194057990 0.0191592339 39177.8116
126 -225.5934206123 0.272E-03 0.6195532254 0.0191663658 39460.9984
127 -225.5933923746 0.272E-03 0.6193979003 0.0191612504 39732.5805
128 -225.5933998244 0.270E-03 0.6195208147 0.0191605094 39769.6750
129 -225.5933823941 0.268E-03 0.6193002586 0.0191608831 40055.1210
131 -225.5933415567 0.270E-03 0.6189684771 0.0191561443 40113.1004
132 -225.5933642903 0.269E-03 0.6190596771 0.0191610428 40277.6769
133 -225.5933409858 0.268E-03 0.6188740749 0.0191582377 40367.6941
134 -225.5933294842 0.266E-03 0.6188880961 0.0191548487 40420.6114
135 -225.5933494975 0.265E-03 0.6190064967 0.0191581193 40585.0047
136 -225.5933812568 0.265E-03 0.6192358367 0.0191629410 40687.5826
137 -225.5933489871 0.262E-03 0.6189809264 0.0191591984 41004.0048
138 -225.5933742000 0.262E-03 0.6191353120 0.0191631763 41258.2265
139 -225.5933667306 0.260E-03 0.6190759911 0.0191618653 41538.7299
140 -225.5933750757 0.258E-03 0.6191284805 0.0191629491 41541.0795
142 -225.5934098656 0.259E-03 0.6193824815 0.0191680770 41671.0117
143 -225.5934051197 0.257E-03 0.6193576934 0.0191672474 41930.3225
144 -225.5934016210 0.255E-03 0.6193267480 0.0191671377 42163.3608
145 -225.5933978317 0.253E-03 0.6192663069 0.0191674808 42410.4595
147 -225.5934265781 0.252E-03 0.6194319132 0.0191728416 42504.0306
148 -225.5933795329 0.255E-03 0.6190860741 0.0191664442 42800.0847
149 -225.5933840539 0.249E-03 0.6190805428 0.0191675782 42836.7185
150 -225.5933574690 0.248E-03 0.6189012041 0.0191633224 43050.3429
152 -225.5933448944 0.245E-03 0.6188351435 0.0191612277 43285.7402
153 -225.5933623996 0.244E-03 0.6189066600 0.0191646262 43521.9865
154 -225.5933667611 0.243E-03 0.6189223864 0.0191659901 43681.9229
155 -225.5933789763 0.242E-03 0.6189795032 0.0191686363 43959.7387
156 -225.5934013553 0.241E-03 0.6191592733 0.0191711205 44059.5014
157 -225.5934173470 0.240E-03 0.6192740122 0.0191733860 44238.1200
158 -225.5934094050 0.239E-03 0.6192159558 0.0191721198 44315.1666
159 -225.5934393893 0.235E-03 0.6193427449 0.0191790318 44518.4578
160 -225.5934275875 0.234E-03 0.6192936720 0.0191765106 44721.6806
161 -225.5934431172 0.233E-03 0.6193706688 0.0191795825 44970.3526
163 -225.5934185876 0.231E-03 0.6192160639 0.0191752280 45108.7185
164 -225.5934318211 0.230E-03 0.6193182259 0.0191767951 45209.5285
165 -225.5934237056 0.229E-03 0.6192675321 0.0191757451 45326.7795
166 -225.5934383089 0.228E-03 0.6193856752 0.0191776516 45430.7097
167 -225.5934362565 0.227E-03 0.6193709888 0.0191777037 45625.2654
168 -225.5934403140 0.225E-03 0.6194281355 0.0191773229 45627.3665
169 -225.5934406782 0.224E-03 0.6194747174 0.0191762976 45873.4415
170 -225.5934483704 0.223E-03 0.6195530244 0.0191767856 46033.9195
171 -225.5934149852 0.222E-03 0.6193903386 0.0191709241 46220.3486
172 -225.5934230702 0.220E-03 0.6194703524 0.0191715753 46397.3035
173 -225.5934111544 0.219E-03 0.6193837298 0.0191697663 46427.9451
174 -225.5934212572 0.218E-03 0.6194216064 0.0191720188 46566.6338
175 -225.5934245652 0.217E-03 0.6194943838 0.0191713135 46727.0625
176 -225.5934298815 0.216E-03 0.6195318560 0.0191719374 46844.2296
177 -225.5934474771 0.216E-03 0.6196941889 0.0191735419 46999.8082
179 -225.5934341019 0.213E-03 0.6196395079 0.0191708833 47064.8825
180 -225.5934358836 0.207E-03 0.6197290838 0.0191687933 47118.4847
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 37.305134 GB ] [ VIRT MEM : 51.388042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242580.387669 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41920989
.. >>>>> [ RES MEM : 37.305134 GB ] [ VIRT MEM : 51.388042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242580.480167 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41920989
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8621551308505244
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.48721614
# PT2 -0.10621974 0.00020692
# rPT2 -0.10422194 0.00020302
#
# E+PT2 -225.59343588 0.00020692
# E+rPT2 -225.59143807 0.00020302
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 7.267544011466382E-003
E = -225.487216138688
Variance = 0.619729083793786
PT norm = 0.138451411329078
PT2 = -0.106219744889975
rPT2 = -0.104221936138906
E+PT2 = -225.593435883578 +/- 2.069153251632630E-004
E+rPT2 = -225.591438074827 +/- 2.030236075944647E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.076852577173
Vee = 238.855711513360
Vecp = 0.000000000000000E+000
T = 225.229575204061
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1086 -225.59327495
-0.1106 -225.60022608
-0.1122 -225.60229971
-0.1140 -225.60022677
-0.1155 -225.59844466
-0.1178 -225.60303657
-0.1245 -225.61058798
=========== ===================
* Number of unique beta determinants 3205609
* Number of unique alpha determinants 3187483
.. >>>>> [ RES MEM : 45.044914 GB ] [ VIRT MEM : 54.890980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281892.531495 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 72
* Memory(Gb) 120.7199910953641
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4872161388 0.007268 0.178E-02
2 -225.4956731083 0.009608 0.237E-03
3 -225.4959329226 0.009781 0.279E-04
4 -225.4959807234 0.009917 0.134E-05

20059
imidazole/cc-pvdz/slurm-487471.out
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File diff suppressed because it is too large Load Diff

523
imidazole/cc-pvtz/imidazole.fci.out
View File

@ -3678,3 +3678,526 @@ Davidson Diagonalization
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.6362854183 0.001358 0.115E-02
2 -225.6431548438 0.001440 0.811E-04
3 -225.6432589465 0.001461 0.931E-05
4 -225.6432801721 0.001517 0.278E-05
5 -225.6432843223 0.001529 0.136E-06
6 -225.6432845704 0.001528 0.833E-08
7 -225.6432845922 0.001526 0.405E-09
8 -225.6432845932 0.001526 0.220E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 22.301079 GB ] [ VIRT MEM : 27.428501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125034.424143 s ] [ CPU TIME: 8702247.647536 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.691833 GB ] [ VIRT MEM : 21.410908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125034.937174 s ] [ CPU TIME: 8702254.250004 s ] <<<<< ..
* Energy of state 1 -225.6432845931686
* S^2 of state 1 0.1526496152807629E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.012989 GB ] [ VIRT MEM : 19.488235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125134.065439 s ] [ CPU TIME: 8703653.943516 s ] <<<<< ..
* Number of generators 5242848
.. >>>>> [ RES MEM : 16.012989 GB ] [ VIRT MEM : 19.488235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125134.077690 s ] [ CPU TIME: 8703654.823595 s ] <<<<< ..
* Number of selectors 5242848
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -225.6432845931686
.. >>>>> [ RES MEM : 17.526997 GB ] [ VIRT MEM : 21.004673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125138.705289 s ] [ CPU TIME: 8703839.575913 s ] <<<<< ..
* Number of generators 5242848
.. >>>>> [ RES MEM : 17.526997 GB ] [ VIRT MEM : 21.004673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125138.717052 s ] [ CPU TIME: 8703839.587593 s ] <<<<< ..
* Number of selectors 5242848
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 10890421
* Number of fragmented tasks 161314
* Number of threads for PT2 72
* Memory (Gb) 102.1371912097931
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7836246145 0.119E-02 1.0588117933 0.0217142488 5576.1026
4 -225.7849192352 0.163E-02 1.0689374579 0.0219128426 6976.6515
6 -225.7863210348 0.141E-02 1.0847918155 0.0220233539 7714.7219
8 -225.7857721971 0.130E-02 1.0784875710 0.0219348918 8377.3726
9 -225.7855406963 0.119E-02 1.0788015588 0.0218960908 10774.7698
10 -225.7851565963 0.113E-02 1.0765942107 0.0218241867 11924.5325
13 -225.7851151773 0.104E-02 1.0821389961 0.0217827551 13752.5857
18 -225.7847799547 0.934E-03 1.0782113373 0.0217838431 18036.1224
23 -225.7851776758 0.819E-03 1.0812363723 0.0218296662 18043.7006
25 -225.7855030060 0.786E-03 1.0813619853 0.0219099481 18273.3326
26 -225.7856324300 0.766E-03 1.0824444273 0.0219237350 19384.5336
27 -225.7857172526 0.741E-03 1.0822394587 0.0219473398 19610.0935
28 -225.7855794969 0.728E-03 1.0813748142 0.0219233502 21370.6129
30 -225.7856775377 0.739E-03 1.0807076308 0.0219619695 22063.3315
31 -225.7857397542 0.717E-03 1.0811482827 0.0219689678 22281.0560
32 -225.7857929264 0.696E-03 1.0814702815 0.0219750748 23259.4035
33 -225.7858285463 0.675E-03 1.0819676848 0.0219730736 23289.1166
34 -225.7858302130 0.655E-03 1.0831721509 0.0219553836 24047.4471
35 -225.7859779994 0.653E-03 1.0831162851 0.0219947824 24863.5627
36 -225.7860631470 0.640E-03 1.0838773988 0.0220098877 25444.3416
37 -225.7858886761 0.647E-03 1.0825851694 0.0219791442 26940.4744
38 -225.7858869370 0.630E-03 1.0822035534 0.0219842611 28329.4285
42 -225.7863179862 0.613E-03 1.0873244349 0.0220210915 28507.5283
43 -225.7862997116 0.598E-03 1.0868103523 0.0220248876 29831.9026
45 -225.7861726401 0.580E-03 1.0864292913 0.0219902302 29986.8386
46 -225.7859965201 0.595E-03 1.0854356439 0.0219632591 30293.4590
47 -225.7860565625 0.585E-03 1.0857395383 0.0219750512 30858.3504
48 -225.7862399211 0.555E-03 1.0872309125 0.0220006559 31392.3386
49 -225.7862388767 0.544E-03 1.0869340062 0.0220024969 32346.3886
50 -225.7861535361 0.539E-03 1.0859533251 0.0219958632 32503.3536
51 -225.7862637769 0.540E-03 1.0868769715 0.0220079288 33567.7616
52 -225.7861917156 0.535E-03 1.0863815902 0.0219941544 33840.0209
53 -225.7861154659 0.530E-03 1.0856795611 0.0219860274 34146.2686
54 -225.7860998824 0.520E-03 1.0851343911 0.0219881915 34863.7145
55 -225.7862860947 0.544E-03 1.0862341993 0.0220239186 35332.0936
56 -225.7861865189 0.543E-03 1.0853081119 0.0220133204 35468.9364
57 -225.7862059768 0.534E-03 1.0847597915 0.0220258259 36090.4126
58 -225.7861930649 0.525E-03 1.0842250480 0.0220288581 36485.9597
59 -225.7862418831 0.518E-03 1.0846816287 0.0220320167 39380.3094
65 -225.7863613675 0.483E-03 1.0855724043 0.0220523441 40047.1335
68 -225.7865313990 0.483E-03 1.0873103213 0.0220733586 40238.1446
69 -225.7866093968 0.483E-03 1.0879433548 0.0220844394 41098.4153
70 -225.7865525268 0.479E-03 1.0875860857 0.0220760311 41270.2236
71 -225.7865414836 0.472E-03 1.0876185175 0.0220709232 42217.8286
72 -225.7867012034 0.489E-03 1.0888322760 0.0220960129 42819.8037
74 -225.7867984209 0.482E-03 1.0891597245 0.0221174211 43376.9695
76 -225.7868105580 0.472E-03 1.0896651717 0.0221126774 43826.6867
77 -225.7868070824 0.466E-03 1.0894114028 0.0221154258 44590.6708
78 -225.7868920686 0.468E-03 1.0908395876 0.0221190754 47471.1644
83 -225.7868281137 0.454E-03 1.0898771426 0.0221219801 50297.3456
85 -225.7869221465 0.454E-03 1.0909340287 0.0221314840 50492.7058
88 -225.7869950751 0.448E-03 1.0913801438 0.0221438948 50703.5125
91 -225.7870441269 0.435E-03 1.0914370784 0.0221527156 50975.0696
92 -225.7870230051 0.431E-03 1.0911281814 0.0221522986 51083.1237
93 -225.7870813751 0.430E-03 1.0914929110 0.0221612829 51772.3895
94 -225.7871029044 0.426E-03 1.0918756828 0.0221601424 51827.9167
95 -225.7871514090 0.424E-03 1.0921966115 0.0221673587 56182.6755
104 -225.7873942485 0.382E-03 1.0941557425 0.0222059270 56212.1032
105 -225.7874318819 0.380E-03 1.0944897749 0.0222112818 56698.4246
107 -225.7874625773 0.381E-03 1.0948464624 0.0222145906 58242.6391
109 -225.7874690247 0.375E-03 1.0949160896 0.0222171272 60199.3114
114 -225.7876531659 0.375E-03 1.0972083944 0.0222307755 62730.0025
115 -225.7877126569 0.376E-03 1.0977989927 0.0222377068 63514.1324
123 -225.7876497471 0.362E-03 1.0967908934 0.0222412593 63641.1936
124 -225.7875061102 0.357E-03 1.0957227668 0.0222189452 64854.0714
125 -225.7875429765 0.356E-03 1.0961193571 0.0222232125 68401.7195
135 -225.7874058454 0.339E-03 1.0946944598 0.0222099045 71221.1445
142 -225.7874319405 0.328E-03 1.0950523368 0.0222082701 75345.1045
149 -225.7874930911 0.327E-03 1.0955882681 0.0222126846 76985.4556
154 -225.7875054189 0.319E-03 1.0956366539 0.0222135041 79181.2596
160 -225.7874317150 0.314E-03 1.0945905445 0.0222108830 79551.3064
161 -225.7874299953 0.312E-03 1.0944854227 0.0222122428 79676.6245
162 -225.7874243663 0.310E-03 1.0944847412 0.0222110588 80221.3486
163 -225.7874912006 0.315E-03 1.0950772641 0.0222201975 80826.6436
164 -225.7875165256 0.314E-03 1.0955846755 0.0222189661 83624.6222
165 -225.7875436182 0.314E-03 1.0957577834 0.0222232208 86216.7729
177 -225.7877021374 0.302E-03 1.0974117684 0.0222370492 87321.9706
178 -225.7877027732 0.300E-03 1.0973751201 0.0222374008 87467.7956
180 -225.7877009401 0.297E-03 1.0970878469 0.0222410875 89014.7952
184 -225.7877229822 0.294E-03 1.0971568857 0.0222455659 91834.2844
187 -225.7877266719 0.289E-03 1.0972674801 0.0222441512 92812.6718
195 -225.7878483372 0.280E-03 1.0982041506 0.0222594992 93142.7555
196 -225.7878586735 0.279E-03 1.0982308770 0.0222616985 93181.9676
197 -225.7878575463 0.278E-03 1.0983520337 0.0222593329 96447.9705
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.895157 GB ] [ VIRT MEM : 22.380325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221620.840997 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 5242848
.. >>>>> [ RES MEM : 18.895157 GB ] [ VIRT MEM : 22.380325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221620.852704 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 5242848
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8410830034898520
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.64328459
# PT2 -0.14457295 0.00027771
# rPT2 -0.14142493 0.00027166
#
# E+PT2 -225.78785755 0.00027771
# E+rPT2 -225.78470952 0.00027166
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 1.526496152807629E-003
E = -225.643284593169
Variance = 1.09835203370170
PT norm = 0.149195619594891
PT2 = -0.144572953145833
rPT2 = -0.141424928579335
E+PT2 = -225.787857546314 +/- 2.777087441298779E-004
E+rPT2 = -225.784709521748 +/- 2.716617351297213E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.319034392655
Vee = 238.825551612302
Vecp = 0.000000000000000E+000
T = 225.345848466120
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1473 -225.81081524
-0.1725 -225.80411196
-0.2169 -225.80738005
-0.2756 -225.80736065
-0.3383 -225.80932427
-0.3991 -225.81265619
-0.4594 -225.81452168
=========== ===================
* Number of unique beta determinants 1099100
* Number of unique alpha determinants 1071064
.. >>>>> [ RES MEM : 23.840626 GB ] [ VIRT MEM : 28.502472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228876.628519 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 18.33249400928617
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.6432845968 0.001526 0.884E-03
2 -225.6472831717 0.002883 0.946E-04
3 -225.6473892257 0.002960 0.129E-04
4 -225.6474098043 0.003022 0.145E-05
5 -225.6474131350 0.003054 0.152E-06
6 -225.6474134484 0.003053 0.129E-07
7 -225.6474134811 0.003052 0.148E-08
8 -225.6474134844 0.003052 0.122E-09
9 -225.6474134847 0.003052 0.130E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 33.529392 GB ] [ VIRT MEM : 40.535690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293712.568045 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 23.842022 GB ] [ VIRT MEM : 28.502472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293713.572995 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -225.6474134846838
* S^2 of state 1 0.3051715035100827E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.701801 GB ] [ VIRT MEM : 24.179825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293915.260251 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485695
.. >>>>> [ RES MEM : 20.701801 GB ] [ VIRT MEM : 24.179825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293915.283263 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485695
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.6474134846838
.. >>>>> [ RES MEM : 22.287121 GB ] [ VIRT MEM : 25.763145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293924.768359 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485695
.. >>>>> [ RES MEM : 22.287121 GB ] [ VIRT MEM : 25.763145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293924.790329 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485695
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 17050633
* Number of fragmented tasks 163148
* Number of threads for PT2 72
* Memory (Gb) 202.8302133331075
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7895353935 0.215E-02 1.1044357326 0.0215269916 6369.7251
4 -225.7891203349 0.151E-02 1.1023051357 0.0213977643 7727.5862
5 -225.7878418460 0.174E-02 1.0940633740 0.0211601960 8729.3040
6 -225.7877849884 0.140E-02 1.0889917897 0.0212080410 9789.4891
7 -225.7889562457 0.170E-02 1.0991527390 0.0213574510 10960.6669
8 -225.7890746303 0.147E-02 1.0998151653 0.0213568753 12126.9629
9 -225.7890593886 0.126E-02 1.1017761035 0.0213176813 13136.7680
10 -225.7886286815 0.121E-02 1.0965133975 0.0212790149 14473.9612
11 -225.7889651963 0.114E-02 1.0954432000 0.0214025342 14747.6320
12 -225.7892841656 0.109E-02 1.0947802984 0.0215002916 15912.3339
13 -225.7893635330 0.100E-02 1.0942131635 0.0215224602 16880.6382
14 -225.7897670064 0.985E-03 1.0985769877 0.0215760059 18868.1717
15 -225.7892585678 0.105E-02 1.0928629204 0.0215393664 20758.3799
16 -225.7890895948 0.997E-03 1.0928316173 0.0214896030 21948.2811
18 -225.7894172360 0.109E-02 1.0923637470 0.0215716763 22765.4930
19 -225.7896342637 0.106E-02 1.0957377444 0.0215719258 22915.5812
20 -225.7894781637 0.101E-02 1.0938474944 0.0215563933 23740.0387
21 -225.7901463250 0.118E-02 1.0992140242 0.0216477086 24485.0750
22 -225.7904136485 0.116E-02 1.1028329884 0.0216832349 25492.4629
23 -225.7904123119 0.110E-02 1.1028274100 0.0216839903 26126.8155
24 -225.7901456376 0.109E-02 1.0998797726 0.0216572869 26971.6201
25 -225.7903071171 0.101E-02 1.1007012424 0.0216909564 27875.3879
26 -225.7903557405 0.969E-03 1.1017794211 0.0216814695 28916.5431
27 -225.7905348274 0.949E-03 1.1027866845 0.0217130304 29953.7809
28 -225.7905034439 0.915E-03 1.1026085045 0.0217044620 31026.5457
29 -225.7907471515 0.916E-03 1.1042348580 0.0217451343 33599.0462
31 -225.7908956694 0.871E-03 1.1052100757 0.0217613115 35386.1749
33 -225.7906863125 0.830E-03 1.1027862832 0.0217402167 35750.0362
34 -225.7906939701 0.805E-03 1.1036738597 0.0217312541 36718.9227
35 -225.7908287952 0.793E-03 1.1039520739 0.0217592054 37519.8033
36 -225.7909956985 0.789E-03 1.1048354692 0.0217922305 38504.2312
37 -225.7908365885 0.783E-03 1.1031981811 0.0217732418 39152.6681
38 -225.7907733535 0.765E-03 1.1035507786 0.0217553350 39839.3739
39 -225.7907182434 0.747E-03 1.1034564561 0.0217461831 40571.7471
40 -225.7907276456 0.728E-03 1.1035245420 0.0217467893 41728.3986
41 -225.7905970256 0.722E-03 1.1022117345 0.0217302523 42358.5633
42 -225.7905815029 0.705E-03 1.1021371894 0.0217230678 45351.2549
45 -225.7903455000 0.705E-03 1.0997642031 0.0216858325 45803.6442
46 -225.7903724348 0.690E-03 1.1002615569 0.0216860505 46014.7193
47 -225.7904793702 0.684E-03 1.1009578855 0.0217001437 47111.9331
48 -225.7905228747 0.671E-03 1.1010732818 0.0217068682 47780.6371
49 -225.7903355078 0.683E-03 1.0994702285 0.0216824988 48545.0892
50 -225.7903308910 0.670E-03 1.0990374071 0.0216883956 49803.2549
51 -225.7902062667 0.668E-03 1.0979679878 0.0216694790 50436.6273
52 -225.7900502322 0.674E-03 1.0966516011 0.0216508336 53407.2010
55 -225.7901050580 0.639E-03 1.0966511920 0.0216664518 53516.0855
56 -225.7901921605 0.633E-03 1.0980524772 0.0216712115 56953.7230
58 -225.7900431645 0.620E-03 1.0969381872 0.0216523010 58339.1582
61 -225.7899263241 0.603E-03 1.0964928884 0.0216327897 59864.7081
67 -225.7899597125 0.553E-03 1.0958258426 0.0216554288 59931.5040
68 -225.7899096936 0.547E-03 1.0956337164 0.0216471371 60775.5990
69 -225.7898822598 0.539E-03 1.0952495242 0.0216454737 61702.1329
70 -225.7897879130 0.540E-03 1.0942239065 0.0216350429 62054.0781
71 -225.7897453428 0.534E-03 1.0939154153 0.0216289850 63004.9308
73 -225.7896316969 0.530E-03 1.0933388790 0.0216064769 63674.5875
74 -225.7895903064 0.525E-03 1.0932523108 0.0215942470 64744.4371
75 -225.7895375707 0.520E-03 1.0924463121 0.0215929768 65033.3470
76 -225.7896698801 0.530E-03 1.0937752294 0.0216097728 65708.9779
77 -225.7896662955 0.523E-03 1.0937883718 0.0216093975 66706.4295
78 -225.7897319826 0.521E-03 1.0946165159 0.0216147028 67569.9492
79 -225.7896971934 0.515E-03 1.0941126239 0.0216148230 67782.7131
80 -225.7896888243 0.509E-03 1.0939855282 0.0216118405 68876.3820
81 -225.7896381771 0.505E-03 1.0937482707 0.0216019015 69551.6361
82 -225.7895814050 0.502E-03 1.0933192514 0.0215924006 71835.4929
85 -225.7898205098 0.504E-03 1.0952514800 0.0216270680 71899.9286
86 -225.7899270251 0.510E-03 1.0962669265 0.0216373529 74034.4654
89 -225.7897463385 0.475E-03 1.0945497009 0.0216145163 74511.6170
90 -225.7896901790 0.473E-03 1.0939496444 0.0216090849 74655.9094
91 -225.7896643159 0.469E-03 1.0941831041 0.0216003776 75689.1111
92 -225.7897243301 0.467E-03 1.0940932527 0.0216205196 76434.8034
93 -225.7896360264 0.471E-03 1.0932973751 0.0216118038 78595.2542
96 -225.7895231908 0.464E-03 1.0922648377 0.0215973462 78826.5042
97 -225.7895817500 0.463E-03 1.0933513049 0.0216004352 79769.3605
98 -225.7895355140 0.461E-03 1.0928597931 0.0215942414 80103.1711
99 -225.7894920700 0.458E-03 1.0922804298 0.0215914935 80694.7430
100 -225.7894442748 0.456E-03 1.0918761531 0.0215856779 81274.2585
101 -225.7893591540 0.459E-03 1.0910087360 0.0215776724 81630.5244
102 -225.7893105495 0.457E-03 1.0905220413 0.0215719446 82149.5817
103 -225.7892524303 0.457E-03 1.0899792850 0.0215650979 86640.5581
105 -225.7893114708 0.451E-03 1.0903950015 0.0215708836 87027.6412
111 -225.7892889243 0.431E-03 1.0902514662 0.0215708697 87352.0650
112 -225.7893183288 0.428E-03 1.0910068154 0.0215680415 87691.0363
113 -225.7892357200 0.420E-03 1.0902391096 0.0215589236 88627.9677
114 -225.7892459368 0.417E-03 1.0902398344 0.0215613738 89510.1161
115 -225.7892722785 0.414E-03 1.0904938926 0.0215624400 90017.4300
116 -225.7892604690 0.410E-03 1.0905350436 0.0215591894 93380.5269
118 -225.7892770851 0.404E-03 1.0903097041 0.0215660375 94757.6739
123 -225.7892777829 0.389E-03 1.0901991598 0.0215656375 95430.7931
124 -225.7893171334 0.388E-03 1.0906255038 0.0215697956 98002.8420
128 -225.7892628851 0.379E-03 1.0899871522 0.0215631360 98136.8112
129 -225.7892996245 0.378E-03 1.0904559036 0.0215655713 **********
134 -225.7894387206 0.372E-03 1.0916175074 0.0215852326 **********
135 -225.7894534312 0.370E-03 1.0916277299 0.0215888926 **********
137 -225.7893501409 0.371E-03 1.0910840565 0.0215662670 **********
138 -225.7893954696 0.371E-03 1.0913203104 0.0215729340 **********
139 -225.7893862263 0.368E-03 1.0911960412 0.0215727282 **********
140 -225.7893602047 0.367E-03 1.0910847748 0.0215676087 **********
141 -225.7893615197 0.364E-03 1.0910273711 0.0215688502 **********
142 -225.7894350283 0.369E-03 1.0917911070 0.0215773260 **********
144 -225.7894083371 0.367E-03 1.0916021382 0.0215732175 **********
147 -225.7893169022 0.363E-03 1.0907359952 0.0215607444 **********
148 -225.7893395775 0.361E-03 1.0908626233 0.0215648635 **********
149 -225.7893216009 0.359E-03 1.0906256616 0.0215630954 **********
150 -225.7893106529 0.357E-03 1.0905219578 0.0215626255 **********
151 -225.7893007474 0.355E-03 1.0904711331 0.0215610139 **********
153 -225.7892937139 0.350E-03 1.0909059058 0.0215524464 **********
154 -225.7893255249 0.349E-03 1.0912889823 0.0215552407 **********
155 -225.7893145548 0.347E-03 1.0913499940 0.0215505049 **********
156 -225.7893028150 0.345E-03 1.0912196298 0.0215501472 **********
157 -225.7893578244 0.347E-03 1.0916441103 0.0215586268 **********
158 -225.7893599695 0.345E-03 1.0918868786 0.0215571311 **********
159 -225.7893450134 0.343E-03 1.0916759727 0.0215562276 **********
160 -225.7893371589 0.341E-03 1.0913739662 0.0215578944 **********
161 -225.7893626658 0.340E-03 1.0915611807 0.0215626765 **********
162 -225.7893278717 0.340E-03 1.0913791367 0.0215556161 **********
163 -225.7893099902 0.338E-03 1.0911201324 0.0215548083 **********
164 -225.7892589422 0.340E-03 1.0906391387 0.0215474575 **********
165 -225.7892741940 0.338E-03 1.0907838441 0.0215486757 **********
166 -225.7892488823 0.332E-03 1.0903892688 0.0215494535 **********
168 -225.7892132526 0.330E-03 1.0901894078 0.0215432739 **********
169 -225.7892326563 0.328E-03 1.0904699800 0.0215439449 **********
170 -225.7892146685 0.327E-03 1.0903956275 0.0215401976 **********
171 -225.7892070027 0.325E-03 1.0903748241 0.0215387610 **********
172 -225.7891832211 0.324E-03 1.0901746759 0.0215352894 **********
173 -225.7892048738 0.323E-03 1.0903899178 0.0215382086 **********
174 -225.7891942400 0.321E-03 1.0903857094 0.0215366728 **********
175 -225.7892235345 0.321E-03 1.0906090586 0.0215407716 **********
176 -225.7892150040 0.319E-03 1.0904332118 0.0215407916 **********
177 -225.7892462164 0.319E-03 1.0905800682 0.0215464283 **********
179 -225.7893298156 0.321E-03 1.0915584514 0.0215529137 **********
181 -225.7893573197 0.321E-03 1.0917313029 0.0215572703 **********
187 -225.7892714495 0.316E-03 1.0908748759 0.0215471993 **********
188 -225.7892675332 0.314E-03 1.0907365034 0.0215470575 **********
190 -225.7892292345 0.312E-03 1.0905626697 0.0215393703 **********
191 -225.7892753727 0.314E-03 1.0910025627 0.0215454731 **********
195 -225.7892926234 0.304E-03 1.0911460040 0.0215451180 **********
196 -225.7893136180 0.304E-03 1.0912860935 0.0215477029 **********
200 -225.7893472301 0.299E-03 1.0914553557 0.0215532756 **********
202 -225.7893562401 0.297E-03 1.0914120647 0.0215555773 **********
209 -225.7893082662 0.290E-03 1.0907334441 0.0215518860 **********
210 -225.7893109651 0.289E-03 1.0908009222 0.0215523158 **********
211 -225.7893207533 0.287E-03 1.0906914090 0.0215569641 **********
213 -225.7893063461 0.285E-03 1.0904371078 0.0215562248 **********
214 -225.7893059708 0.284E-03 1.0903428394 0.0215583540 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.676327 GB ] [ VIRT MEM : 28.178452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438306.903174 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485695
.. >>>>> [ RES MEM : 24.676327 GB ] [ VIRT MEM : 28.178452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438306.925969 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485695
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.64741348
# PT2 -0.14189249 0.00028372
# rPT2 -0.13889807 0.00027773
#
# E+PT2 -225.78930597 0.00028372
# E+rPT2 -225.78631156 0.00027773
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.051715035100827E-003
E = -225.647413484684
Variance = 1.09034283936104
PT norm = 0.146827633757645
PT2 = -0.141892486072882
rPT2 = -0.138898072256417
E+PT2 = -225.789305970757 +/- 2.837224217907748E-004
E+rPT2 = -225.786311556940 +/- 2.777349141829742E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.326214819076
Vee = 238.821214687233
Vecp = 0.000000000000000E+000
T = 225.353236926096
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1414 -225.87437339
-0.1473 -225.82697478
-0.1725 -225.80769477
-0.2169 -225.80864651
-0.2756 -225.80814347
-0.3383 -225.80970014
-0.3991 -225.81259742
=========== ===================
Wall time: 121:48:29

369
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@ -0,0 +1,369 @@
Date: 02/11/2020 12:59:59
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : imidazole
Task server running : tcp://172.28.1.29:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047205 s ] [ CPU TIME: 0.020320 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.180566 s ] [ CPU TIME: 0.020864 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.221508 s ] [ CPU TIME: 0.021975 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.222083 s ] [ CPU TIME: 0.022382 s ] <<<<< ..
* mo_num 206
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.443580 s ] [ CPU TIME: 4.410130 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.479949 s ] [ CPU TIME: 6.820228 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 10485760
* Dimension of the psi arrays 10485760
* N_int 4
Read psi_det
* Number of unique beta determinants 1099100
* Number of unique alpha determinants 1071064
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.822987 GB ] [ VIRT MEM : 8.758938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.319755 s ] [ CPU TIME: 16646.038610 s ] <<<<< ..
* Number of active MOs 201
* Number of core MOs 5
* Number of inactive MOs 0
Core MOs:
1 2 3 4 5
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90 91 92 93 94 95
96 97 98 99 100 101
102 103 104 105 106 107
108 109 110 111 112 113
114 115 116 117 118 119
120 121 122 123 124 125
126 127 128 129 130 131
132 133 134 135 136 137
138 139 140 141 142 143
144 145 146 147 148 149
150 151 152 153 154 155
156 157 158 159 160 161
162 163 164 165 166 167
168 169 170 171 172 173
174 175 176 177 178 179
180 181 182 183 184 185
186 187 188 189 190 191
192 193 194 195 196 197
198 199 200 201 202 203
204 205 206
Core, Inactive and Active MOs:
1 2 3 4 5 6
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
115 116 117 118 119 120
121 122 123 124 125 126
127 128 129 130 131 132
133 134 135 136 137 138
139 140 141 142 143 144
145 146 147 148 149 150
151 152 153 154 155 156
157 158 159 160 161 162
163 164 165 166 167 168
169 170 171 172 173 174
175 176 177 178 179 180
181 182 183 184 185 186
187 188 189 190 191 192
193 194 195 196 197 198
199 200 201 202 203 204
205 206
.. >>>>> [ RES MEM : 3.823101 GB ] [ VIRT MEM : 8.758938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.324555 s ] [ CPU TIME: 16646.381211 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 2.0000000000 10.0000000000
6 1.9873371353 11.9873371353
7 1.9849678592 13.9723049944
8 1.9838426564 15.9561476508
9 1.9799613048 17.9361089556
10 1.9795705195 19.9156794752
11 1.9784000795 21.8940795547
12 1.9746976237 23.8687771783
13 1.9736658644 25.8424430427
14 1.9731298213 27.8155728640
15 1.9717117708 29.7872846349
16 1.9709021139 31.7581867487
17 1.9604595536 33.7186463023
18 1.9530442811 35.6716905835
19 0.0373843881 35.7090749716
20 0.0307326221 35.7398075936
21 0.0180621668 35.7578697605
22 0.0160168524 35.7738866129
23 0.0147537006 35.7886403135
24 0.0143454064 35.8029857199
25 0.0123450741 35.8153307940
26 0.0118040441 35.8271348381
27 0.0108258223 35.8379606604
28 0.0098586377 35.8478192981
29 0.0089532412 35.8567725394
30 0.0072364352 35.8640089746
31 0.0069230983 35.8709320729
32 0.0067918636 35.8777239364
33 0.0061858047 35.8839097411
34 0.0057388778 35.8896486189
35 0.0057082412 35.8953568600
36 0.0054887727 35.9008456327
37 0.0054323504 35.9062779831
38 0.0052461805 35.9115241636
39 0.0052338654 35.9167580290
40 0.0050302729 35.9217883019
41 0.0047266731 35.9265149750
42 0.0044227465 35.9309377215
43 0.0041638624 35.9351015838
44 0.0034342820 35.9385358658
45 0.0030823548 35.9416182206
46 0.0030282852 35.9446465058
47 0.0025089870 35.9471554929
48 0.0023956261 35.9495511190
49 0.0023897703 35.9519408893
50 0.0023119831 35.9542528723
51 0.0021624463 35.9564153187
52 0.0021191768 35.9585344954
53 0.0018363020 35.9603707974
54 0.0017950607 35.9621658582
55 0.0017407777 35.9639066359
56 0.0013176600 35.9652242959
57 0.0012638421 35.9664881380
58 0.0012596767 35.9677478147
59 0.0011958811 35.9689436958
60 0.0010969665 35.9700406623
61 0.0010882998 35.9711289621
62 0.0010714743 35.9722004364
63 0.0010539853 35.9732544217
64 0.0009923180 35.9742467397
65 0.0009441060 35.9751908458
66 0.0009280743 35.9761189200
67 0.0008847591 35.9770036791
68 0.0008420538 35.9778457329
69 0.0007943717 35.9786401045
70 0.0007420435 35.9793821480
71 0.0007180092 35.9801001572
72 0.0006790790 35.9807792362
73 0.0006480282 35.9814272644
74 0.0006127484 35.9820400128
75 0.0005885986 35.9826286114
76 0.0005475153 35.9831761267
77 0.0005173921 35.9836935188
78 0.0005158289 35.9842093477
79 0.0004895722 35.9846989199
80 0.0004566415 35.9851555614
81 0.0004504908 35.9856060522
82 0.0004446782 35.9860507304
83 0.0004398419 35.9864905723
84 0.0004215321 35.9869121043
85 0.0004000586 35.9873121630
86 0.0003744019 35.9876865649
87 0.0003452233 35.9880317882
88 0.0003443807 35.9883761689
89 0.0003428599 35.9887190288
90 0.0003424437 35.9890614725
91 0.0003335358 35.9893950083
92 0.0003219363 35.9897169447
93 0.0003055207 35.9900224654
94 0.0003023021 35.9903247675
95 0.0002988638 35.9906236313
96 0.0002945061 35.9909181374
97 0.0002805594 35.9911986968
98 0.0002695960 35.9914682927
99 0.0002683991 35.9917366919
100 0.0002677937 35.9920044856
101 0.0002591929 35.9922636785
102 0.0002486414 35.9925123199
103 0.0002359734 35.9927482933
104 0.0002329680 35.9929812614
105 0.0002283917 35.9932096531
106 0.0002174357 35.9934270888
107 0.0002121941 35.9936392829
108 0.0002032427 35.9938425256
109 0.0001979192 35.9940404448
110 0.0001899680 35.9942304128
111 0.0001897893 35.9944202021
112 0.0001833353 35.9946035374
113 0.0001733280 35.9947768654
114 0.0001715073 35.9949483727
115 0.0001697100 35.9951180827
116 0.0001636804 35.9952817631
117 0.0001590748 35.9954408379
118 0.0001571632 35.9955980011
119 0.0001529128 35.9957509139
120 0.0001477022 35.9958986161
121 0.0001472087 35.9960458248
122 0.0001422805 35.9961881053
123 0.0001411264 35.9963292318
124 0.0001356131 35.9964648449
125 0.0001352653 35.9966001102
126 0.0001205212 35.9967206314
127 0.0001201945 35.9968408259
128 0.0001167768 35.9969576027
129 0.0001158781 35.9970734808
130 0.0001095586 35.9971830394
131 0.0001077749 35.9972908142
132 0.0000982213 35.9973890356
133 0.0000953717 35.9974844073
134 0.0000877582 35.9975721655
135 0.0000832989 35.9976554644
136 0.0000824586 35.9977379230
137 0.0000777719 35.9978156949
138 0.0000763998 35.9978920947
139 0.0000731629 35.9979652576
140 0.0000728773 35.9980381349
141 0.0000699958 35.9981081307
142 0.0000676362 35.9981757669
143 0.0000627731 35.9982385400
144 0.0000620735 35.9983006135
145 0.0000585655 35.9983591790
146 0.0000578832 35.9984170622
147 0.0000560488 35.9984731110
148 0.0000541473 35.9985272583
149 0.0000521047 35.9985793629
150 0.0000518152 35.9986311781
151 0.0000510705 35.9986822486
152 0.0000501429 35.9987323916
153 0.0000475313 35.9987799228
154 0.0000459200 35.9988258428
155 0.0000448986 35.9988707414
156 0.0000441554 35.9989148968
157 0.0000422181 35.9989571149
158 0.0000408101 35.9989979250
159 0.0000404622 35.9990383871
160 0.0000391884 35.9990775756
161 0.0000376077 35.9991151833
162 0.0000368207 35.9991520040
163 0.0000361290 35.9991881330
164 0.0000359312 35.9992240642
165 0.0000357044 35.9992597686
166 0.0000339728 35.9992937414
167 0.0000335542 35.9993272956
168 0.0000320130 35.9993593086
169 0.0000315652 35.9993908739
170 0.0000315449 35.9994224188
171 0.0000292915 35.9994517103
172 0.0000287231 35.9994804334
173 0.0000278775 35.9995083109
174 0.0000269670 35.9995352779
175 0.0000266567 35.9995619346
176 0.0000254571 35.9995873917
177 0.0000249814 35.9996123730
178 0.0000243093 35.9996366824
179 0.0000232408 35.9996599231
180 0.0000221188 35.9996820419
181 0.0000220025 35.9997040444
182 0.0000210001 35.9997250445
183 0.0000201561 35.9997452006
184 0.0000190809 35.9997642815
185 0.0000183798 35.9997826613
186 0.0000180643 35.9998007256
187 0.0000166259 35.9998173515
188 0.0000159133 35.9998332648
189 0.0000150160 35.9998482808
190 0.0000144403 35.9998627211
191 0.0000131946 35.9998759157
192 0.0000130994 35.9998890151
193 0.0000120298 35.9999010449
194 0.0000116661 35.9999127110
195 0.0000112193 35.9999239304
196 0.0000102280 35.9999341584
197 0.0000100577 35.9999442161
198 0.0000097070 35.9999539230
199 0.0000086629 35.9999625859
200 0.0000082204 35.9999708063
201 0.0000076267 35.9999784330
202 0.0000068369 35.9999852699
203 0.0000043304 35.9999896003
204 0.0000036846 35.9999932849
205 0.0000035044 35.9999967892
206 0.0000032108 36.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 3.828239 GB ] [ VIRT MEM : 8.865211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.370967 s ] [ CPU TIME: 16649.665426 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 3.828239 GB ] [ VIRT MEM : 8.865211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.372007 s ] [ CPU TIME: 16649.738683 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:06:36

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