Update outputs
This commit is contained in:
parent
ab67b8b224
commit
c5e680b63a
@ -4224,3 +4224,260 @@ Iter Energy S^2 Residual
|
|||||||
5 -193.4296116147 0.003974 0.237E-07
|
5 -193.4296116147 0.003974 0.237E-07
|
||||||
6 -193.4296117671 0.003975 0.765E-08
|
6 -193.4296117671 0.003975 0.765E-08
|
||||||
7 -193.4296118138 0.003975 0.264E-08
|
7 -193.4296118138 0.003975 0.264E-08
|
||||||
|
8 -193.4296118286 0.003976 0.775E-09
|
||||||
|
9 -193.4296118328 0.003976 0.220E-09
|
||||||
|
10 -193.4296118340 0.003976 0.571E-10
|
||||||
|
====== ================ =========== ===========
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 44.587967 GB ] [ VIRT MEM : 69.797554 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 88964.188674 s ] [ CPU TIME: 6058573.292027 s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 24.119354 GB ] [ VIRT MEM : 45.576344 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 88966.139211 s ] [ CPU TIME: 6058579.707929 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Energy of state 1 -193.4296118339588
|
||||||
|
* S^2 of state 1 0.3975622262795956E-02
|
||||||
|
* Saved determinants 20971520
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 23.090946 GB ] [ VIRT MEM : 41.725121 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 89244.006076 s ] [ CPU TIME: 6062054.912815 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 20966343
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 23.090946 GB ] [ VIRT MEM : 41.725121 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 89244.051342 s ] [ CPU TIME: 6062058.164126 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 20966343
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 638
|
||||||
|
* PT2 Energy denominator -193.4296118339588
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 26.214996 GB ] [ VIRT MEM : 44.381382 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 89262.120065 s ] [ CPU TIME: 6062799.317476 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 20966343
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 26.214996 GB ] [ VIRT MEM : 44.381382 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 89262.163527 s ] [ CPU TIME: 6062799.360775 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 20966343
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 638
|
||||||
|
* Number of tasks 21625706
|
||||||
|
* Number of fragmented tasks 15852
|
||||||
|
* Number of threads for PT2 72
|
||||||
|
* Memory (Gb) 25.53274384740740
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
3 -193.4963694357 0.190E-02 0.5035939248 0.0090863436 2692.5852
|
||||||
|
4 -193.4960841753 0.132E-02 0.5002411210 0.0090614589 3084.5728
|
||||||
|
5 -193.4960249660 0.106E-02 0.4995359545 0.0090564839 3566.0441
|
||||||
|
6 -193.4965300026 0.990E-03 0.5037564664 0.0091239237 3962.0861
|
||||||
|
7 -193.4964309918 0.842E-03 0.5034044052 0.0091031614 4272.6824
|
||||||
|
8 -193.4965471681 0.735E-03 0.5044536067 0.0091131200 4619.8861
|
||||||
|
9 -193.4963857018 0.669E-03 0.5030675807 0.0090953458 5211.7292
|
||||||
|
11 -193.4966977410 0.645E-03 0.5065475546 0.0091216924 5288.0573
|
||||||
|
12 -193.4966803626 0.598E-03 0.5072443831 0.0091105862 5639.5421
|
||||||
|
14 -193.4967637933 0.515E-03 0.5076037119 0.0091242751 5972.8051
|
||||||
|
15 -193.4966630909 0.490E-03 0.5065033031 0.0091167115 6092.5820
|
||||||
|
16 -193.4964572041 0.496E-03 0.5044850905 0.0090957245 6334.2452
|
||||||
|
18 -193.4965192028 0.449E-03 0.5048792129 0.0091053658 6617.5762
|
||||||
|
19 -193.4965608372 0.427E-03 0.5057760669 0.0091028882 6903.3901
|
||||||
|
20 -193.4966913298 0.423E-03 0.5068340765 0.0091185311 7238.8875
|
||||||
|
21 -193.4965902740 0.415E-03 0.5057343850 0.0091095541 7399.3191
|
||||||
|
24 -193.4965574550 0.382E-03 0.5058109753 0.0090993441 7492.3511
|
||||||
|
25 -193.4964619731 0.379E-03 0.5051082911 0.0090864994 7605.2548
|
||||||
|
26 -193.4967294372 0.432E-03 0.5071821459 0.0091227503 7693.5971
|
||||||
|
27 -193.4966536278 0.422E-03 0.5067364643 0.0091100390 8198.2150
|
||||||
|
28 -193.4966325239 0.407E-03 0.5066610097 0.0091056867 8393.1403
|
||||||
|
29 -193.4965506405 0.396E-03 0.5061560856 0.0090924541 8799.6722
|
||||||
|
30 -193.4965545248 0.382E-03 0.5063378026 0.0090907555 8812.4332
|
||||||
|
31 -193.4965736368 0.352E-03 0.5065076034 0.0090926077 8828.0941
|
||||||
|
32 -193.4964737551 0.355E-03 0.5056069718 0.0090808269 9378.6772
|
||||||
|
34 -193.4966093186 0.352E-03 0.5072049502 0.0090894841 9612.6218
|
||||||
|
35 -193.4966346903 0.343E-03 0.5074709266 0.0090915033 9847.8892
|
||||||
|
38 -193.4964052295 0.305E-03 0.5053504099 0.0090659547 10115.3261
|
||||||
|
41 -193.4963140530 0.294E-03 0.5045296689 0.0090554788 10371.0394
|
||||||
|
42 -193.4963538560 0.289E-03 0.5049192116 0.0090592091 10702.9002
|
||||||
|
43 -193.4963737943 0.283E-03 0.5049433422 0.0090639427 10858.1522
|
||||||
|
46 -193.4962251992 0.277E-03 0.5035738601 0.0090473584 11054.7646
|
||||||
|
47 -193.4962632463 0.268E-03 0.5037845708 0.0090545958 11392.8072
|
||||||
|
51 -193.4963227620 0.249E-03 0.5044681041 0.0090591089 11516.8901
|
||||||
|
52 -193.4963557054 0.246E-03 0.5047763531 0.0090629374 11800.2502
|
||||||
|
54 -193.4962798573 0.238E-03 0.5040098731 0.0090558860 11834.9962
|
||||||
|
55 -193.4962606311 0.234E-03 0.5038664810 0.0090532672 11886.2751
|
||||||
|
56 -193.4962589053 0.230E-03 0.5038424493 0.0090532768 12136.5910
|
||||||
|
60 -193.4961818818 0.220E-03 0.5031295996 0.0090443278 12274.3552
|
||||||
|
62 -193.4962298114 0.215E-03 0.5036602541 0.0090480768 12460.9198
|
||||||
|
63 -193.4962551924 0.213E-03 0.5038250239 0.0090520443 12535.3322
|
||||||
|
64 -193.4962966815 0.214E-03 0.5041867653 0.0090571544 12677.4082
|
||||||
|
65 -193.4962932272 0.210E-03 0.5042031145 0.0090560353 12712.2034
|
||||||
|
67 -193.4962516771 0.206E-03 0.5039204501 0.0090499126 12743.2311
|
||||||
|
69 -193.4962536678 0.204E-03 0.5038865892 0.0090508253 12835.3387
|
||||||
|
70 -193.4962303239 0.199E-03 0.5036269307 0.0090490310 12988.5651
|
||||||
|
71 -193.4962683396 0.200E-03 0.5040080827 0.0090529365 12999.0241
|
||||||
|
73 -193.4962279776 0.197E-03 0.5036557852 0.0090481552 13033.1193
|
||||||
|
74 -193.4962717159 0.199E-03 0.5040694852 0.0090529426 13163.9401
|
||||||
|
75 -193.4962854285 0.197E-03 0.5041936317 0.0090545030 13259.8581
|
||||||
|
76 -193.4962840064 0.194E-03 0.5041523226 0.0090547767 13262.7076
|
||||||
|
77 -193.4962886640 0.192E-03 0.5042112430 0.0090554968 13379.4561
|
||||||
|
78 -193.4962860173 0.189E-03 0.5042540573 0.0090541454 13482.2281
|
||||||
|
80 -193.4963358664 0.185E-03 0.5045704854 0.0090621769 13581.2321
|
||||||
|
81 -193.4963194321 0.184E-03 0.5044572129 0.0090597581 13618.0212
|
||||||
|
82 -193.4963630036 0.187E-03 0.5047660151 0.0090661870 13720.0790
|
||||||
|
83 -193.4963536248 0.185E-03 0.5046452368 0.0090658188 13743.6432
|
||||||
|
84 -193.4963585858 0.183E-03 0.5046530738 0.0090667901 13835.0861
|
||||||
|
85 -193.4963809244 0.182E-03 0.5049126178 0.0090683825 14051.0612
|
||||||
|
87 -193.4963758312 0.178E-03 0.5048309296 0.0090682739 14091.9471
|
||||||
|
88 -193.4963610020 0.177E-03 0.5047028251 0.0090662900 14109.9751
|
||||||
|
89 -193.4964112394 0.170E-03 0.5050666174 0.0090730279 14162.4146
|
||||||
|
90 -193.4964284135 0.169E-03 0.5052111261 0.0090749551 14193.9515
|
||||||
|
91 -193.4964156371 0.168E-03 0.5051040797 0.0090733876 14347.9541
|
||||||
|
93 -193.4964315259 0.166E-03 0.5052356120 0.0090755474 14494.3431
|
||||||
|
96 -193.4964687035 0.166E-03 0.5055263894 0.0090803393 14566.5253
|
||||||
|
97 -193.4964551616 0.165E-03 0.5053657235 0.0090792788 14684.2872
|
||||||
|
98 -193.4964501335 0.170E-03 0.5055218956 0.0090757179 14742.3471
|
||||||
|
100 -193.4964396766 0.168E-03 0.5054345610 0.0090743939 14775.4282
|
||||||
|
101 -193.4964597927 0.168E-03 0.5056626751 0.0090761670 14816.6145
|
||||||
|
102 -193.4964657333 0.166E-03 0.5057212152 0.0090768700 14818.8750
|
||||||
|
103 -193.4964698474 0.165E-03 0.5057941953 0.0090770483 14943.4842
|
||||||
|
104 -193.4964602125 0.164E-03 0.5057629031 0.0090753789 15033.8022
|
||||||
|
105 -193.4964491018 0.162E-03 0.5057040498 0.0090735163 15139.0711
|
||||||
|
106 -193.4964248141 0.163E-03 0.5054863800 0.0090705399 15153.1614
|
||||||
|
107 -193.4964120002 0.162E-03 0.5053512774 0.0090695490 15180.4701
|
||||||
|
108 -193.4964156949 0.160E-03 0.5053845528 0.0090697625 15191.1076
|
||||||
|
109 -193.4964084697 0.159E-03 0.5052799595 0.0090695341 15234.2631
|
||||||
|
110 -193.4963918221 0.157E-03 0.5051912804 0.0090665849 15341.9933
|
||||||
|
111 -193.4964048637 0.156E-03 0.5052998251 0.0090682229 15392.4352
|
||||||
|
112 -193.4963881384 0.156E-03 0.5051452439 0.0090663081 15405.7711
|
||||||
|
113 -193.4963972612 0.154E-03 0.5052310430 0.0090673512 15507.3411
|
||||||
|
114 -193.4964093631 0.154E-03 0.5053724146 0.0090682795 15584.3611
|
||||||
|
115 -193.4963896141 0.154E-03 0.5051745955 0.0090662518 15656.3233
|
||||||
|
117 -193.4963724017 0.152E-03 0.5050007823 0.0090646591 15680.8854
|
||||||
|
118 -193.4963632626 0.151E-03 0.5049217038 0.0090635578 15717.5582
|
||||||
|
119 -193.4963451762 0.150E-03 0.5047705727 0.0090613264 15768.0921
|
||||||
|
120 -193.4963504190 0.149E-03 0.5047792473 0.0090624879 15854.2671
|
||||||
|
121 -193.4963439881 0.148E-03 0.5046767659 0.0090623502 15883.7712
|
||||||
|
122 -193.4963465555 0.147E-03 0.5047067947 0.0090625361 15997.7437
|
||||||
|
123 -193.4963452531 0.146E-03 0.5046872572 0.0090623990 16043.3710
|
||||||
|
124 -193.4963847553 0.140E-03 0.5048850335 0.0090695473 16176.1951
|
||||||
|
125 -193.4963819018 0.139E-03 0.5048327513 0.0090695849 16300.9751
|
||||||
|
126 -193.4963920282 0.138E-03 0.5049533882 0.0090705467 16355.2883
|
||||||
|
127 -193.4963668031 0.139E-03 0.5046792366 0.0090685100 16363.6871
|
||||||
|
128 -193.4963553297 0.139E-03 0.5045502263 0.0090675805 16476.9781
|
||||||
|
129 -193.4963573212 0.137E-03 0.5045625713 0.0090678155 16500.9931
|
||||||
|
131 -193.4963538824 0.136E-03 0.5045494780 0.0090671767 16567.9211
|
||||||
|
132 -193.4963541107 0.135E-03 0.5045322803 0.0090673692 16602.6011
|
||||||
|
133 -193.4963451206 0.134E-03 0.5044501460 0.0090665095 16614.5849
|
||||||
|
134 -193.4963805598 0.128E-03 0.5047103717 0.0090716445 16698.3017
|
||||||
|
135 -193.4963875972 0.127E-03 0.5047660238 0.0090726060 16759.8704
|
||||||
|
136 -193.4963667249 0.128E-03 0.5045807411 0.0090701931 16769.8459
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 27.603535 GB ] [ VIRT MEM : 45.547760 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 106113.287213 s ] [ CPU TIME: 7261543.534381 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 20966343
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 27.603535 GB ] [ VIRT MEM : 45.547760 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 106113.333775 s ] [ CPU TIME: 7261543.580446 s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 20966343
|
||||||
|
* 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 0.9037673260972987
|
||||||
|
|
||||||
|
Summary at N_det = 20971520
|
||||||
|
-----------------------------------
|
||||||
|
|
||||||
|
# ============ =============================
|
||||||
|
State 1
|
||||||
|
# ============ =============================
|
||||||
|
# E -193.42961183
|
||||||
|
# PT2 -0.06675489 0.00012760
|
||||||
|
# rPT2 -0.06615485 0.00012646
|
||||||
|
#
|
||||||
|
# E+PT2 -193.49636672 0.00012760
|
||||||
|
# E+rPT2 -193.49576669 0.00012646
|
||||||
|
# ============ =============================
|
||||||
|
|
||||||
|
N_det = 20971520
|
||||||
|
N_states = 1
|
||||||
|
|
||||||
|
* State 1
|
||||||
|
< S^2 > = 3.975622262795956E-003
|
||||||
|
E = -193.429611833959
|
||||||
|
Variance = 0.504580741100817
|
||||||
|
PT norm = 9.523756163679550E-002
|
||||||
|
PT2 = -6.675489091223681E-002
|
||||||
|
rPT2 = -6.615485361239250E-002
|
||||||
|
E+PT2 = -193.496366724871 +/- 1.276042550843628E-004
|
||||||
|
E+rPT2 = -193.495766687571 +/- 1.264572632816179E-004
|
||||||
|
|
||||||
|
-----
|
||||||
|
Energy components
|
||||||
|
=================
|
||||||
|
|
||||||
|
State 1
|
||||||
|
---------
|
||||||
|
|
||||||
|
Vnn = 156.890015661540
|
||||||
|
Ven = -762.961022528721
|
||||||
|
Vee = 219.393909637089
|
||||||
|
Vecp = 0.000000000000000E+000
|
||||||
|
T = 193.247485396133
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Extrapolated energies
|
||||||
|
------------------------
|
||||||
|
|
||||||
|
|
||||||
|
State 1
|
||||||
|
|
||||||
|
=========== ===================
|
||||||
|
minimum PT2 Extrapolated energy
|
||||||
|
=========== ===================
|
||||||
|
-0.0678 -193.52629971
|
||||||
|
-0.0686 -193.54040380
|
||||||
|
-0.0696 -193.54494887
|
||||||
|
-0.0702 -193.55333285
|
||||||
|
-0.0728 -193.54959990
|
||||||
|
-0.0768 -193.55079071
|
||||||
|
-0.0839 -193.55050211
|
||||||
|
=========== ===================
|
||||||
|
|
||||||
|
* Number of unique beta determinants 3027048
|
||||||
|
* Number of unique alpha determinants 3060083
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 33.496841 GB ] [ VIRT MEM : 53.174080 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 123090.568709 s ] [ CPU TIME: 8416146.700372 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) 64.66508470475674
|
||||||
|
|
||||||
|
===== ================ =========== ===========
|
||||||
|
Iter Energy S^2 Residual
|
||||||
|
===== ================ =========== ===========
|
||||||
|
1 -193.4296118344 0.003976 0.487E-03
|
||||||
|
2 -193.4335723434 0.004961 0.503E-04
|
||||||
|
|||||||
File diff suppressed because it is too large
Load Diff
@ -4900,3 +4900,284 @@ Iter Energy S^2 Residual
|
|||||||
========== ================= =========== =============== =============== =================
|
========== ================= =========== =============== =============== =================
|
||||||
Samples Energy Stat. Err Variance Norm Seconds
|
Samples Energy Stat. Err Variance Norm Seconds
|
||||||
========== ================= =========== =============== =============== =================
|
========== ================= =========== =============== =============== =================
|
||||||
|
3 -263.5728946963 0.414E-02 0.7149091008 0.0211196490 6975.1119
|
||||||
|
4 -263.5735255444 0.284E-02 0.7188911660 0.0212402531 8605.6035
|
||||||
|
5 -263.5749416718 0.263E-02 0.7275540694 0.0215004316 10007.3149
|
||||||
|
6 -263.5746200714 0.214E-02 0.7263171611 0.0214258498 11538.8150
|
||||||
|
7 -263.5745599030 0.180E-02 0.7260022468 0.0214220312 12802.5844
|
||||||
|
8 -263.5737482990 0.176E-02 0.7191001079 0.0213451847 14328.5430
|
||||||
|
9 -263.5735478056 0.160E-02 0.7178039173 0.0213103735 15801.7358
|
||||||
|
10 -263.5738366831 0.145E-02 0.7204903202 0.0213340571 16222.9351
|
||||||
|
11 -263.5738954545 0.129E-02 0.7214322299 0.0213300532 16601.7851
|
||||||
|
12 -263.5736944353 0.119E-02 0.7216783670 0.0212595698 17794.2274
|
||||||
|
13 -263.5736705563 0.109E-02 0.7221769366 0.0212438329 18352.6296
|
||||||
|
14 -263.5738401439 0.103E-02 0.7230527712 0.0212795587 19599.4105
|
||||||
|
15 -263.5739428850 0.948E-03 0.7230448862 0.0213106093 20505.1435
|
||||||
|
16 -263.5739808211 0.887E-03 0.7232277939 0.0213180224 20796.3626
|
||||||
|
17 -263.5741527363 0.850E-03 0.7249550178 0.0213318841 21000.4181
|
||||||
|
18 -263.5741479222 0.801E-03 0.7248736487 0.0213343620 22107.8262
|
||||||
|
19 -263.5743480258 0.803E-03 0.7265465682 0.0213543389 23482.1658
|
||||||
|
20 -263.5746520774 0.821E-03 0.7285666776 0.0213974834 24653.8225
|
||||||
|
21 -263.5746116790 0.782E-03 0.7283280116 0.0213888120 25018.2944
|
||||||
|
22 -263.5744771769 0.757E-03 0.7277553486 0.0213585385 25437.1016
|
||||||
|
23 -263.5743103327 0.771E-03 0.7267647766 0.0213333519 26020.4264
|
||||||
|
24 -263.5740988427 0.768E-03 0.7249768159 0.0213068150 26624.5615
|
||||||
|
25 -263.5739898736 0.744E-03 0.7244036181 0.0212865824 26896.7127
|
||||||
|
26 -263.5741464566 0.742E-03 0.7252415844 0.0213179595 27205.4376
|
||||||
|
27 -263.5743178121 0.735E-03 0.7258453074 0.0213593530 28358.6572
|
||||||
|
28 -263.5743009076 0.708E-03 0.7255700893 0.0213597061 29359.5465
|
||||||
|
29 -263.5745424457 0.725E-03 0.7270488992 0.0214003620 30518.5833
|
||||||
|
30 -263.5746846708 0.715E-03 0.7281276186 0.0214179246 31514.2545
|
||||||
|
31 -263.5746118151 0.682E-03 0.7278001657 0.0214014171 31725.2586
|
||||||
|
32 -263.5746240422 0.660E-03 0.7281223212 0.0213952851 32686.9008
|
||||||
|
33 -263.5745055852 0.651E-03 0.7272761806 0.0213769302 33156.7846
|
||||||
|
34 -263.5744713951 0.631E-03 0.7269609702 0.0213737129 34297.1220
|
||||||
|
35 -263.5743822826 0.619E-03 0.7264354979 0.0213576933 34674.0241
|
||||||
|
36 -263.5744961331 0.613E-03 0.7269467959 0.0213827331 35104.6996
|
||||||
|
37 -263.5744102985 0.597E-03 0.7265046241 0.0213649752 35412.7407
|
||||||
|
38 -263.5743721955 0.582E-03 0.7261583068 0.0213621080 35749.5361
|
||||||
|
39 -263.5743727794 0.567E-03 0.7260953752 0.0213639540 36336.6098
|
||||||
|
40 -263.5743844470 0.553E-03 0.7261537915 0.0213661100 36810.0725
|
||||||
|
41 -263.5744296091 0.541E-03 0.7265411067 0.0213698664 37703.3879
|
||||||
|
42 -263.5745878952 0.534E-03 0.7274456753 0.0213974227 38509.2965
|
||||||
|
43 -263.5746210012 0.522E-03 0.7278347047 0.0213973143 39446.5494
|
||||||
|
44 -263.5746311704 0.510E-03 0.7279602311 0.0213974688 39717.8940
|
||||||
|
45 -263.5746302029 0.510E-03 0.7278378581 0.0214017311 40072.7165
|
||||||
|
46 -263.5747813671 0.522E-03 0.7287262373 0.0214295091 40442.3512
|
||||||
|
47 -263.5750178300 0.537E-03 0.7301527266 0.0214721697 41218.7558
|
||||||
|
48 -263.5750381770 0.526E-03 0.7303573342 0.0214728933 41426.5948
|
||||||
|
49 -263.5751331762 0.524E-03 0.7310128480 0.0214872334 41742.6651
|
||||||
|
50 -263.5752134793 0.522E-03 0.7316053451 0.0214964702 42376.5441
|
||||||
|
51 -263.5752014144 0.512E-03 0.7316778296 0.0214896082 42714.2585
|
||||||
|
52 -263.5752876398 0.510E-03 0.7324470703 0.0214991820 43053.2052
|
||||||
|
53 -263.5752146167 0.505E-03 0.7321828396 0.0214821288 43256.7329
|
||||||
|
54 -263.5752520779 0.497E-03 0.7324847398 0.0214854492 43629.4624
|
||||||
|
55 -263.5752695868 0.484E-03 0.7323764689 0.0214948014 44053.7995
|
||||||
|
56 -263.5751387595 0.493E-03 0.7316245735 0.0214710000 44542.1372
|
||||||
|
58 -263.5752632918 0.519E-03 0.7322610741 0.0214936284 44939.5575
|
||||||
|
59 -263.5752724268 0.510E-03 0.7322889572 0.0214948891 45167.4646
|
||||||
|
60 -263.5752296715 0.503E-03 0.7320388772 0.0214869010 45215.5420
|
||||||
|
61 -263.5751493313 0.497E-03 0.7315943776 0.0214732809 45543.6756
|
||||||
|
62 -263.5750799200 0.494E-03 0.7312066518 0.0214602788 45829.2295
|
||||||
|
63 -263.5750365433 0.488E-03 0.7308760723 0.0214532917 46411.2405
|
||||||
|
64 -263.5751493987 0.493E-03 0.7316587935 0.0214695047 46664.4813
|
||||||
|
65 -263.5751711709 0.486E-03 0.7316124731 0.0214782881 46712.4117
|
||||||
|
67 -263.5751152544 0.473E-03 0.7314079442 0.0214657342 46957.6665
|
||||||
|
68 -263.5751165857 0.473E-03 0.7314949823 0.0214633540 47308.2681
|
||||||
|
69 -263.5751572967 0.468E-03 0.7316381632 0.0214729679 48263.7134
|
||||||
|
71 -263.5752006091 0.456E-03 0.7318231578 0.0214837328 48288.8324
|
||||||
|
72 -263.5751910473 0.450E-03 0.7317410344 0.0214823911 48558.6740
|
||||||
|
73 -263.5751614324 0.445E-03 0.7313683362 0.0214819828 48588.0632
|
||||||
|
74 -263.5752090087 0.441E-03 0.7314562120 0.0214956860 49289.3559
|
||||||
|
75 -263.5752529175 0.437E-03 0.7317145721 0.0215024975 49484.1675
|
||||||
|
76 -263.5752176926 0.433E-03 0.7315033266 0.0214969113 49561.1109
|
||||||
|
77 -263.5751995713 0.424E-03 0.7314273401 0.0214925362 50121.6248
|
||||||
|
78 -263.5751524526 0.421E-03 0.7312667140 0.0214819614 50373.6025
|
||||||
|
79 -263.5751513146 0.415E-03 0.7312781517 0.0214810441 50684.1696
|
||||||
|
80 -263.5751434244 0.410E-03 0.7313395647 0.0214766154 50980.1273
|
||||||
|
81 -263.5751327643 0.405E-03 0.7313346190 0.0214734602 51297.8136
|
||||||
|
82 -263.5750418170 0.400E-03 0.7308589853 0.0214549249 51400.0831
|
||||||
|
83 -263.5750366430 0.395E-03 0.7306610808 0.0214587461 51713.0678
|
||||||
|
84 -263.5751480039 0.406E-03 0.7314211782 0.0214748033 51824.1136
|
||||||
|
85 -263.5751277626 0.402E-03 0.7314012046 0.0214690307 52028.2758
|
||||||
|
86 -263.5751992783 0.403E-03 0.7317610977 0.0214827245 52444.5835
|
||||||
|
87 -263.5751821817 0.399E-03 0.7316672734 0.0214794400 52774.6573
|
||||||
|
88 -263.5751418827 0.397E-03 0.7314774065 0.0214716555 52838.2905
|
||||||
|
89 -263.5750966945 0.395E-03 0.7311382520 0.0214650120 53023.1265
|
||||||
|
90 -263.5750505316 0.393E-03 0.7309037233 0.0214562566 53276.3148
|
||||||
|
91 -263.5751211858 0.395E-03 0.7313165038 0.0214695972 53693.5942
|
||||||
|
92 -263.5751403525 0.388E-03 0.7314467520 0.0214727914 53832.4562
|
||||||
|
93 -263.5751234680 0.384E-03 0.7314355657 0.0214670429 54080.1387
|
||||||
|
94 -263.5751148113 0.380E-03 0.7314451715 0.0214637146 54386.2616
|
||||||
|
95 -263.5751776901 0.382E-03 0.7318174738 0.0214742123 54511.9000
|
||||||
|
96 -263.5751832843 0.378E-03 0.7318276747 0.0214760656 54547.1835
|
||||||
|
97 -263.5752001346 0.374E-03 0.7318733718 0.0214812459 54913.6456
|
||||||
|
98 -263.5752101517 0.372E-03 0.7319965923 0.0214821248 55014.9058
|
||||||
|
99 -263.5752149791 0.368E-03 0.7320157519 0.0214828156 55087.8597
|
||||||
|
100 -263.5752001143 0.365E-03 0.7319322375 0.0214800902 55409.2385
|
||||||
|
101 -263.5751937815 0.361E-03 0.7319395609 0.0214783939 55544.7267
|
||||||
|
102 -263.5751665664 0.359E-03 0.7317322139 0.0214743297 55692.2646
|
||||||
|
103 -263.5751679395 0.355E-03 0.7318585094 0.0214717251 55932.6803
|
||||||
|
104 -263.5751567311 0.352E-03 0.7318053160 0.0214690622 56350.1218
|
||||||
|
105 -263.5751350646 0.349E-03 0.7316526061 0.0214654266 56753.6353
|
||||||
|
106 -263.5751717160 0.348E-03 0.7318813307 0.0214711956 56859.3967
|
||||||
|
107 -263.5751837393 0.348E-03 0.7319577641 0.0214719331 56862.0851
|
||||||
|
108 -263.5751611566 0.345E-03 0.7317356211 0.0214700436 57415.7659
|
||||||
|
111 -263.5752493074 0.346E-03 0.7320779435 0.0214912158 57718.7075
|
||||||
|
112 -263.5752364198 0.343E-03 0.7319003576 0.0214909131 58010.6453
|
||||||
|
113 -263.5751955804 0.343E-03 0.7316121440 0.0214846641 58144.8167
|
||||||
|
114 -263.5751595046 0.342E-03 0.7314288403 0.0214776997 58423.9895
|
||||||
|
115 -263.5751649455 0.339E-03 0.7314711599 0.0214786924 58653.6916
|
||||||
|
116 -263.5751700566 0.336E-03 0.7314425162 0.0214814742 58823.6845
|
||||||
|
117 -263.5751473482 0.334E-03 0.7313280397 0.0214769415 59057.7085
|
||||||
|
119 -263.5751721691 0.329E-03 0.7315080181 0.0214803317 59397.2635
|
||||||
|
120 -263.5751967011 0.327E-03 0.7316532684 0.0214842132 59496.1050
|
||||||
|
121 -263.5752258056 0.326E-03 0.7318528664 0.0214884717 59759.6301
|
||||||
|
122 -263.5752582036 0.325E-03 0.7320570012 0.0214940118 59896.2327
|
||||||
|
123 -263.5752567425 0.322E-03 0.7319932276 0.0214949550 60218.1715
|
||||||
|
124 -263.5752641834 0.320E-03 0.7321010444 0.0214949277 60555.6508
|
||||||
|
125 -263.5752381072 0.318E-03 0.7318865961 0.0214917962 60871.1174
|
||||||
|
126 -263.5753064553 0.323E-03 0.7323321415 0.0215021906 61151.2244
|
||||||
|
127 -263.5753408037 0.322E-03 0.7325507941 0.0215073214 61471.2857
|
||||||
|
128 -263.5753450291 0.320E-03 0.7325448578 0.0215083967 61671.5100
|
||||||
|
129 -263.5754502565 0.323E-03 0.7332130976 0.0215251947 61896.4422
|
||||||
|
131 -263.5754442814 0.327E-03 0.7331526657 0.0215244818 61901.0616
|
||||||
|
132 -263.5754287344 0.325E-03 0.7330619572 0.0215215113 61961.8859
|
||||||
|
133 -263.5754261107 0.322E-03 0.7330753434 0.0215201114 62000.6475
|
||||||
|
134 -263.5753840458 0.323E-03 0.7328799746 0.0215120050 62228.7986
|
||||||
|
135 -263.5754273235 0.323E-03 0.7331221961 0.0215198258 62387.1397
|
||||||
|
136 -263.5754373610 0.321E-03 0.7332798192 0.0215189740 62494.2726
|
||||||
|
137 -263.5754262999 0.319E-03 0.7331435374 0.0215187123 62808.8966
|
||||||
|
138 -263.5753980711 0.318E-03 0.7329927859 0.0215134063 63049.2816
|
||||||
|
139 -263.5753952748 0.316E-03 0.7329639854 0.0215131515 63125.3935
|
||||||
|
140 -263.5753884955 0.312E-03 0.7328508596 0.0215143281 63139.0786
|
||||||
|
141 -263.5753653010 0.311E-03 0.7327457306 0.0215092415 63291.7865
|
||||||
|
142 -263.5754125139 0.312E-03 0.7330289645 0.0215171076 63492.5551
|
||||||
|
143 -263.5754273659 0.310E-03 0.7331108810 0.0215197658 63774.7437
|
||||||
|
144 -263.5754139472 0.308E-03 0.7330620183 0.0215168271 63865.8475
|
||||||
|
145 -263.5753970548 0.307E-03 0.7329672660 0.0215138556 63996.3155
|
||||||
|
146 -263.5753985419 0.305E-03 0.7330031780 0.0215133369 64111.0788
|
||||||
|
147 -263.5754280492 0.304E-03 0.7331378021 0.0215200011 64333.7714
|
||||||
|
148 -263.5754376160 0.302E-03 0.7332041528 0.0215213802 64447.4715
|
||||||
|
149 -263.5754123013 0.301E-03 0.7330140548 0.0215182291 64626.7766
|
||||||
|
150 -263.5754508788 0.301E-03 0.7332856586 0.0215242727 64688.8963
|
||||||
|
151 -263.5754765559 0.301E-03 0.7334678313 0.0215279119 64891.4554
|
||||||
|
152 -263.5754801161 0.299E-03 0.7334931248 0.0215284575 65152.3075
|
||||||
|
153 -263.5755157580 0.299E-03 0.7337629001 0.0215328781 65355.9335
|
||||||
|
154 -263.5755158963 0.297E-03 0.7337997975 0.0215324245 65613.8715
|
||||||
|
155 -263.5755145807 0.295E-03 0.7337425601 0.0215339057 65843.6349
|
||||||
|
156 -263.5755006977 0.294E-03 0.7335911002 0.0215331791 66011.6545
|
||||||
|
157 -263.5755113349 0.293E-03 0.7336840720 0.0215341256 66204.6175
|
||||||
|
158 -263.5755329336 0.292E-03 0.7338958461 0.0215357110 66260.5526
|
||||||
|
159 -263.5755523593 0.290E-03 0.7340202899 0.0215388209 66465.4448
|
||||||
|
160 -263.5755670719 0.289E-03 0.7341376114 0.0215407214 66634.4009
|
||||||
|
161 -263.5756014484 0.289E-03 0.7342637395 0.0215487352 66675.4001
|
||||||
|
162 -263.5756196872 0.288E-03 0.7344385699 0.0215502574 66787.7934
|
||||||
|
163 -263.5755810103 0.289E-03 0.7341826385 0.0215439654 67055.1794
|
||||||
|
165 -263.5755997088 0.281E-03 0.7342556075 0.0215483487 67266.0623
|
||||||
|
166 -263.5756035281 0.279E-03 0.7343387850 0.0215475066 67268.8445
|
||||||
|
167 -263.5756493683 0.281E-03 0.7346004974 0.0215558139 67429.0397
|
||||||
|
168 -263.5756833234 0.281E-03 0.7348594185 0.0215604025 67615.7059
|
||||||
|
169 -263.5756653276 0.280E-03 0.7347661686 0.0215574751 67830.1699
|
||||||
|
170 -263.5756597878 0.279E-03 0.7347199958 0.0215567728 68071.2958
|
||||||
|
171 -263.5756710833 0.277E-03 0.7347856861 0.0215586045 68226.5075
|
||||||
|
172 -263.5756563613 0.276E-03 0.7346598271 0.0215571888 68510.4271
|
||||||
|
173 -263.5756512446 0.274E-03 0.7346940212 0.0215548602 68593.4725
|
||||||
|
174 -263.5756591741 0.273E-03 0.7347237725 0.0215568651 68760.3740
|
||||||
|
175 -263.5756687832 0.272E-03 0.7348181618 0.0215575279 69001.3229
|
||||||
|
176 -263.5756880398 0.269E-03 0.7348934595 0.0215617976 69096.9424
|
||||||
|
177 -263.5756934458 0.267E-03 0.7349469338 0.0215622167 69285.0965
|
||||||
|
178 -263.5756729985 0.267E-03 0.7347991038 0.0215596457 69320.2140
|
||||||
|
179 -263.5756832606 0.265E-03 0.7348120632 0.0215631019 69358.8195
|
||||||
|
180 -263.5756774548 0.264E-03 0.7348065353 0.0215611411 69415.6786
|
||||||
|
181 -263.5756600612 0.263E-03 0.7346729412 0.0215585719 69664.6045
|
||||||
|
182 -263.5756609952 0.262E-03 0.7346695302 0.0215589586 69916.6435
|
||||||
|
183 -263.5756869155 0.258E-03 0.7348651084 0.0215624873 69934.6656
|
||||||
|
184 -263.5756654426 0.258E-03 0.7347336568 0.0215590026 69989.1705
|
||||||
|
185 -263.5757025035 0.259E-03 0.7349703959 0.0215649962 70064.2715
|
||||||
|
186 -263.5757039948 0.258E-03 0.7349576474 0.0215655422 70211.3815
|
||||||
|
187 -263.5756893711 0.257E-03 0.7348331200 0.0215640828 70221.8205
|
||||||
|
188 -263.5757069448 0.256E-03 0.7349017162 0.0215678705 70483.3976
|
||||||
|
189 -263.5756753959 0.252E-03 0.7348069338 0.0215603261 70530.0065
|
||||||
|
190 -263.5756761919 0.251E-03 0.7348606401 0.0215597063 70794.7407
|
||||||
|
191 -263.5757363251 0.256E-03 0.7351802928 0.0215714603 70940.1280
|
||||||
|
192 -263.5757380737 0.255E-03 0.7352544066 0.0215703240 71085.5965
|
||||||
|
193 -263.5757330091 0.254E-03 0.7352652487 0.0215684785 71301.6216
|
||||||
|
194 -263.5756994426 0.255E-03 0.7350644266 0.0215630188 71447.0718
|
||||||
|
195 -263.5756998508 0.253E-03 0.7350592883 0.0215636900 71609.0527
|
||||||
|
196 -263.5756803490 0.253E-03 0.7348975387 0.0215612270 71740.6513
|
||||||
|
198 -263.5757112786 0.251E-03 0.7351446180 0.0215648131 71946.7818
|
||||||
|
199 -263.5757179108 0.250E-03 0.7351761439 0.0215661710 71995.5297
|
||||||
|
201 -263.5757087596 0.248E-03 0.7351287214 0.0215641382 72214.4448
|
||||||
|
202 -263.5757181474 0.247E-03 0.7351957591 0.0215653862 72219.9680
|
||||||
|
203 -263.5757353304 0.247E-03 0.7351778340 0.0215715734 72423.9367
|
||||||
|
205 -263.5757621833 0.246E-03 0.7353455127 0.0215763326 72516.8746
|
||||||
|
206 -263.5757271878 0.247E-03 0.7350966031 0.0215713317 72581.0677
|
||||||
|
207 -263.5756979198 0.248E-03 0.7348924266 0.0215670258 72804.0986
|
||||||
|
208 -263.5757164428 0.247E-03 0.7349830056 0.0215704978 72846.5895
|
||||||
|
209 -263.5756997575 0.246E-03 0.7348273117 0.0215695780 72921.2865
|
||||||
|
210 -263.5756947823 0.245E-03 0.7347699112 0.0215692179 72952.0726
|
||||||
|
211 -263.5756805765 0.245E-03 0.7346827898 0.0215666843 73181.3978
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 56.167950 GB ] [ VIRT MEM : 61.988628 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 730941.715821 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 83833851
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 56.167950 GB ] [ VIRT MEM : 61.988628 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 730941.895042 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 83833851
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 870
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
* Correlation ratio 0.8620095861217926
|
||||||
|
|
||||||
|
Summary at N_det = 83885877
|
||||||
|
-----------------------------------
|
||||||
|
|
||||||
|
# ============ =============================
|
||||||
|
State 1
|
||||||
|
# ============ =============================
|
||||||
|
# E -263.45301184
|
||||||
|
# PT2 -0.12264899 0.00024425
|
||||||
|
# rPT2 -0.12006007 0.00023910
|
||||||
|
#
|
||||||
|
# E+PT2 -263.57566083 0.00024425
|
||||||
|
# E+rPT2 -263.57307191 0.00023910
|
||||||
|
# ============ =============================
|
||||||
|
|
||||||
|
N_det = 83885877
|
||||||
|
N_states = 1
|
||||||
|
|
||||||
|
* State 1
|
||||||
|
< S^2 > = 1.241196770357880E-002
|
||||||
|
E = -263.453011840889
|
||||||
|
Variance = 0.734558927106780
|
||||||
|
PT norm = 0.146845296610169
|
||||||
|
PT2 = -0.122648993556116
|
||||||
|
rPT2 = -0.120060073228205
|
||||||
|
E+PT2 = -263.575660834445 +/- 2.442522918564238E-004
|
||||||
|
E+rPT2 = -263.573071914117 +/- 2.390965241228987E-004
|
||||||
|
|
||||||
|
-----
|
||||||
|
Energy components
|
||||||
|
=================
|
||||||
|
|
||||||
|
State 1
|
||||||
|
---------
|
||||||
|
|
||||||
|
Vnn = 209.082044377177
|
||||||
|
Ven = -1032.17026075165
|
||||||
|
Vee = 296.471026473254
|
||||||
|
Vecp = 0.000000000000000E+000
|
||||||
|
T = 263.164178060331
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Extrapolated energies
|
||||||
|
------------------------
|
||||||
|
|
||||||
|
|
||||||
|
State 1
|
||||||
|
|
||||||
|
=========== ===================
|
||||||
|
minimum PT2 Extrapolated energy
|
||||||
|
=========== ===================
|
||||||
|
-0.1273 -263.59320573
|
||||||
|
-0.1303 -263.60065432
|
||||||
|
-0.1327 -263.59917906
|
||||||
|
-0.1335 -263.60199443
|
||||||
|
-0.1348 -263.60293424
|
||||||
|
-0.1364 -263.60190167
|
||||||
|
-0.1384 -263.60323313
|
||||||
|
=========== ===================
|
||||||
|
|
||||||
|
* Number of unique beta determinants 6991144
|
||||||
|
* Number of unique alpha determinants 7068922
|
||||||
|
|||||||
File diff suppressed because it is too large
Load Diff
@ -4734,3 +4734,5 @@ Iter Energy S^2 Residual
|
|||||||
3 -209.4721265579 0.009562 0.229E-04
|
3 -209.4721265579 0.009562 0.229E-04
|
||||||
4 -209.4721630104 0.009674 0.931E-06
|
4 -209.4721630104 0.009674 0.931E-06
|
||||||
5 -209.4721661663 0.009680 0.235E-06
|
5 -209.4721661663 0.009680 0.235E-06
|
||||||
|
6 -209.4721666723 0.009682 0.371E-07
|
||||||
|
7 -209.4721667892 0.009681 0.657E-08
|
||||||
|
|||||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -4509,3 +4509,299 @@ Iter Energy S^2 Residual
|
|||||||
5 -295.4040138960 0.011923 0.112E-06
|
5 -295.4040138960 0.011923 0.112E-06
|
||||||
6 -295.4040141270 0.011913 0.223E-07
|
6 -295.4040141270 0.011913 0.223E-07
|
||||||
7 -295.4040142046 0.011901 0.451E-08
|
7 -295.4040142046 0.011901 0.451E-08
|
||||||
|
8 -295.4040142199 0.011898 0.944E-09
|
||||||
|
9 -295.4040142226 0.011895 0.172E-09
|
||||||
|
10 -295.4040142231 0.011894 0.302E-10
|
||||||
|
====== ================ =========== ===========
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 65.140743 GB ] [ VIRT MEM : 83.739594 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 168818.628610 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 24.211128 GB ] [ VIRT MEM : 35.310375 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 168822.695794 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Energy of state 1 -295.4040142230919
|
||||||
|
* S^2 of state 1 0.1189382627405114E-01
|
||||||
|
* Saved determinants 41935197
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 22.867741 GB ] [ VIRT MEM : 27.682045 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 169366.168972 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 41892398
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 22.867741 GB ] [ VIRT MEM : 27.682045 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 169366.262726 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 41892398
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 870
|
||||||
|
* PT2 Energy denominator -295.4040142230919
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 30.207809 GB ] [ VIRT MEM : 35.024662 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 169406.391799 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 41892398
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 30.207809 GB ] [ VIRT MEM : 35.024662 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 169406.482545 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 41892398
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 870
|
||||||
|
* Number of tasks 42870849
|
||||||
|
* Number of fragmented tasks 15872
|
||||||
|
* Number of threads for PT2 72
|
||||||
|
* Memory (Gb) 29.50943941421807
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
3 -295.5388563645 0.501E-02 0.8378599708 0.0229753565 3810.8011
|
||||||
|
4 -295.5384430920 0.339E-02 0.8357420578 0.0228784175 4594.1711
|
||||||
|
5 -295.5387010976 0.248E-02 0.8375475896 0.0229100909 5338.4679
|
||||||
|
6 -295.5396568861 0.225E-02 0.8412721396 0.0231206393 6176.1977
|
||||||
|
7 -295.5393225784 0.193E-02 0.8409024878 0.0230205314 6794.3221
|
||||||
|
8 -295.5405022766 0.207E-02 0.8478372155 0.0232230896 7431.6792
|
||||||
|
9 -295.5400452850 0.183E-02 0.8447202854 0.0231616291 8154.1963
|
||||||
|
10 -295.5398051708 0.168E-02 0.8429264657 0.0231317168 8586.8297
|
||||||
|
11 -295.5391797152 0.164E-02 0.8385292920 0.0230381186 8622.2383
|
||||||
|
12 -295.5397592383 0.164E-02 0.8424288276 0.0231232774 9141.3794
|
||||||
|
13 -295.5396382448 0.151E-02 0.8412020833 0.0231154316 9524.8905
|
||||||
|
14 -295.5399676459 0.143E-02 0.8436022667 0.0231661385 9970.9002
|
||||||
|
15 -295.5403782696 0.140E-02 0.8461789843 0.0232364773 10472.8768
|
||||||
|
16 -295.5402827340 0.133E-02 0.8448367021 0.0232438438 10539.8088
|
||||||
|
17 -295.5403507640 0.125E-02 0.8450788741 0.0232589585 10614.9673
|
||||||
|
18 -295.5404091596 0.118E-02 0.8446921933 0.0232872398 11121.1015
|
||||||
|
19 -295.5405618563 0.109E-02 0.8467700956 0.0232839530 11745.4732
|
||||||
|
20 -295.5407537420 0.106E-02 0.8474985395 0.0233284268 12332.1871
|
||||||
|
21 -295.5406282036 0.101E-02 0.8465969223 0.0233120681 12528.5581
|
||||||
|
22 -295.5406331348 0.976E-03 0.8471524855 0.0232975145 12670.5144
|
||||||
|
23 -295.5406227576 0.932E-03 0.8469804650 0.0232989663 12973.8679
|
||||||
|
24 -295.5405499354 0.895E-03 0.8466939272 0.0232809269 13216.9181
|
||||||
|
25 -295.5408942467 0.916E-03 0.8489374910 0.0233373794 13346.9194
|
||||||
|
26 -295.5409073934 0.879E-03 0.8493216431 0.0233402661 13445.7828
|
||||||
|
27 -295.5407855801 0.855E-03 0.8480520228 0.0233298745 14015.4558
|
||||||
|
28 -295.5408343345 0.825E-03 0.8485875828 0.0233309632 14565.5524
|
||||||
|
29 -295.5407249666 0.803E-03 0.8480033965 0.0233063955 15047.9824
|
||||||
|
30 -295.5406292648 0.782E-03 0.8471264652 0.0232981370 15446.5867
|
||||||
|
31 -295.5406834941 0.747E-03 0.8476532200 0.0233025859 15575.5920
|
||||||
|
32 -295.5406369235 0.724E-03 0.8470542298 0.0233018948 16101.9521
|
||||||
|
33 -295.5407036550 0.705E-03 0.8475216657 0.0233100157 16362.6720
|
||||||
|
34 -295.5406455751 0.683E-03 0.8476882779 0.0232863120 16806.0166
|
||||||
|
35 -295.5407713169 0.675E-03 0.8485352648 0.0233050198 17042.7925
|
||||||
|
36 -295.5409881178 0.692E-03 0.8499135064 0.0233402203 17189.0960
|
||||||
|
37 -295.5409234882 0.688E-03 0.8494792698 0.0233299731 17299.3298
|
||||||
|
38 -295.5407847686 0.684E-03 0.8484687704 0.0233114046 17607.8624
|
||||||
|
40 -295.5406631338 0.657E-03 0.8473082597 0.0233016276 17928.6978
|
||||||
|
41 -295.5405408385 0.653E-03 0.8465265291 0.0232818316 18142.1331
|
||||||
|
42 -295.5406770168 0.636E-03 0.8473531864 0.0233044923 18524.2203
|
||||||
|
43 -295.5405826036 0.628E-03 0.8468954091 0.0232834663 18968.4392
|
||||||
|
44 -295.5408003941 0.651E-03 0.8483931066 0.0233163919 19157.2407
|
||||||
|
45 -295.5408377319 0.638E-03 0.8486326835 0.0233229209 19545.5386
|
||||||
|
47 -295.5404753082 0.645E-03 0.8468464477 0.0232510431 19746.9178
|
||||||
|
48 -295.5404197696 0.634E-03 0.8461083710 0.0232504182 20019.8208
|
||||||
|
49 -295.5403079825 0.636E-03 0.8452429593 0.0232363595 20064.5968
|
||||||
|
50 -295.5402936837 0.623E-03 0.8452414718 0.0232313948 20336.7249
|
||||||
|
51 -295.5401484093 0.628E-03 0.8442418476 0.0232087125 20556.9477
|
||||||
|
52 -295.5401133091 0.617E-03 0.8441003553 0.0232014517 20684.6036
|
||||||
|
53 -295.5401658610 0.607E-03 0.8446625357 0.0232041164 20865.0616
|
||||||
|
54 -295.5401652754 0.590E-03 0.8443055817 0.0232134032 20968.6952
|
||||||
|
55 -295.5401376475 0.580E-03 0.8443657511 0.0232031831 21171.7639
|
||||||
|
56 -295.5401872533 0.572E-03 0.8448344871 0.0232071385 21360.7031
|
||||||
|
58 -295.5402581053 0.554E-03 0.8452875354 0.0232203265 21524.2857
|
||||||
|
59 -295.5402574323 0.544E-03 0.8451986689 0.0232219965 21771.6371
|
||||||
|
61 -295.5402767945 0.526E-03 0.8452574787 0.0232257844 21782.0033
|
||||||
|
62 -295.5403434627 0.521E-03 0.8455915211 0.0232391917 22050.0127
|
||||||
|
63 -295.5403495809 0.513E-03 0.8457241652 0.0232391104 22126.6575
|
||||||
|
64 -295.5403416921 0.505E-03 0.8456824999 0.0232361340 22250.5741
|
||||||
|
65 -295.5404470773 0.508E-03 0.8463854730 0.0232532713 22327.8792
|
||||||
|
67 -295.5403588106 0.503E-03 0.8460361493 0.0232320132 22461.3224
|
||||||
|
68 -295.5403384512 0.496E-03 0.8458588019 0.0232291112 22569.7247
|
||||||
|
69 -295.5404119345 0.494E-03 0.8462569198 0.0232427757 22708.2424
|
||||||
|
70 -295.5403708032 0.488E-03 0.8460037999 0.0232355852 22875.9762
|
||||||
|
71 -295.5403991465 0.482E-03 0.8460605421 0.0232447506 22960.2473
|
||||||
|
72 -295.5403197538 0.482E-03 0.8455560502 0.0232325812 23090.5628
|
||||||
|
73 -295.5402110672 0.488E-03 0.8446459282 0.0232214626 23252.4914
|
||||||
|
74 -295.5400885371 0.497E-03 0.8437732720 0.0232034624 23356.0212
|
||||||
|
75 -295.5400829762 0.490E-03 0.8438207426 0.0232002097 23622.4315
|
||||||
|
76 -295.5400922682 0.484E-03 0.8441149301 0.0231959632 23708.9171
|
||||||
|
77 -295.5401273619 0.478E-03 0.8442395268 0.0232036865 23735.2450
|
||||||
|
78 -295.5401651752 0.474E-03 0.8444394143 0.0232108115 23897.9122
|
||||||
|
79 -295.5402101923 0.470E-03 0.8448410567 0.0232160628 24017.6693
|
||||||
|
80 -295.5402016546 0.464E-03 0.8448722373 0.0232128254 24184.2071
|
||||||
|
81 -295.5401834835 0.459E-03 0.8446810386 0.0232120490 24388.4409
|
||||||
|
83 -295.5401264260 0.450E-03 0.8442682705 0.0232029782 24521.8248
|
||||||
|
84 -295.5402128510 0.452E-03 0.8445317054 0.0232250559 24651.4559
|
||||||
|
85 -295.5402483892 0.448E-03 0.8447588538 0.0232305853 24729.3661
|
||||||
|
86 -295.5401854819 0.447E-03 0.8443341820 0.0232207793 24880.0295
|
||||||
|
87 -295.5402864374 0.454E-03 0.8450765288 0.0232350105 24979.4258
|
||||||
|
88 -295.5403316576 0.451E-03 0.8452576892 0.0232456728 25068.9231
|
||||||
|
89 -295.5402819111 0.448E-03 0.8448458388 0.0232390609 25277.3839
|
||||||
|
91 -295.5402742058 0.438E-03 0.8444154645 0.0232479159 25435.8215
|
||||||
|
92 -295.5402624700 0.433E-03 0.8443573391 0.0232453532 25663.7928
|
||||||
|
94 -295.5401886891 0.429E-03 0.8439233981 0.0232324316 25910.3332
|
||||||
|
97 -295.5402842948 0.424E-03 0.8444829156 0.0232471965 26016.9380
|
||||||
|
98 -295.5402488828 0.421E-03 0.8443085990 0.0232406879 26221.9544
|
||||||
|
100 -295.5401877689 0.410E-03 0.8439759213 0.0232289541 26388.1632
|
||||||
|
103 -295.5401514033 0.399E-03 0.8438255730 0.0232217622 26504.2211
|
||||||
|
104 -295.5401689661 0.395E-03 0.8439501476 0.0232243317 26723.6839
|
||||||
|
105 -295.5402012722 0.393E-03 0.8441584444 0.0232294716 26861.4376
|
||||||
|
106 -295.5401708273 0.390E-03 0.8440722261 0.0232220426 26947.8170
|
||||||
|
107 -295.5401507418 0.387E-03 0.8439800442 0.0232178161 27099.6131
|
||||||
|
109 -295.5401369948 0.380E-03 0.8438765538 0.0232159842 27199.7720
|
||||||
|
111 -295.5400886453 0.380E-03 0.8437781853 0.0232037073 27332.4072
|
||||||
|
112 -295.5401002641 0.377E-03 0.8438777341 0.0232047558 27486.2839
|
||||||
|
113 -295.5400597965 0.376E-03 0.8436580925 0.0231977858 27514.4591
|
||||||
|
114 -295.5400598856 0.372E-03 0.8436788654 0.0231971932 27651.4206
|
||||||
|
115 -295.5400404661 0.370E-03 0.8435588388 0.0231943023 27940.2747
|
||||||
|
118 -295.5399710966 0.365E-03 0.8432114916 0.0231816342 27983.1140
|
||||||
|
119 -295.5399543982 0.362E-03 0.8431367926 0.0231780641 28054.6700
|
||||||
|
120 -295.5399211723 0.361E-03 0.8430850427 0.0231688961 28118.9632
|
||||||
|
121 -295.5399481985 0.359E-03 0.8433288957 0.0231718312 28240.3821
|
||||||
|
122 -295.5399811846 0.360E-03 0.8436483934 0.0231756696 28399.2419
|
||||||
|
123 -295.5399867257 0.357E-03 0.8437064355 0.0231761679 28405.8269
|
||||||
|
124 -295.5399560409 0.355E-03 0.8434688304 0.0231719403 28574.0341
|
||||||
|
125 -295.5399181572 0.355E-03 0.8432484795 0.0231654510 28681.7250
|
||||||
|
126 -295.5399555232 0.354E-03 0.8433964585 0.0231733443 28768.5383
|
||||||
|
127 -295.5399461383 0.351E-03 0.8433716305 0.0231707094 28826.3724
|
||||||
|
128 -295.5399658836 0.349E-03 0.8434361115 0.0231754661 28952.2413
|
||||||
|
129 -295.5399534403 0.346E-03 0.8433953682 0.0231727594 28997.3431
|
||||||
|
131 -295.5399936258 0.346E-03 0.8438093538 0.0231744317 29104.4797
|
||||||
|
132 -295.5400062071 0.343E-03 0.8438521897 0.0231775328 29116.2995
|
||||||
|
133 -295.5399583586 0.344E-03 0.8435234961 0.0231701830 29143.4873
|
||||||
|
134 -295.5399612007 0.342E-03 0.8434821565 0.0231722823 29232.5360
|
||||||
|
135 -295.5399763568 0.339E-03 0.8435549471 0.0231751648 29240.9131
|
||||||
|
136 -295.5400231638 0.340E-03 0.8438378452 0.0231829269 29327.5271
|
||||||
|
137 -295.5400397470 0.338E-03 0.8439111339 0.0231863267 29490.4849
|
||||||
|
138 -295.5399955580 0.339E-03 0.8436476966 0.0231786112 29573.9475
|
||||||
|
139 -295.5399998606 0.337E-03 0.8436064910 0.0231807432 29609.0100
|
||||||
|
141 -295.5399963535 0.332E-03 0.8435941173 0.0231788576 29699.2394
|
||||||
|
142 -295.5400305161 0.332E-03 0.8437026473 0.0231868034 29803.3681
|
||||||
|
143 -295.5400108567 0.330E-03 0.8435781339 0.0231841685 29898.2411
|
||||||
|
144 -295.5400052411 0.328E-03 0.8435030262 0.0231839601 29969.0450
|
||||||
|
145 -295.5399850664 0.326E-03 0.8434638428 0.0231785960 30037.0881
|
||||||
|
146 -295.5399450584 0.326E-03 0.8431562656 0.0231736852 30082.1624
|
||||||
|
147 -295.5399697136 0.324E-03 0.8433169474 0.0231781260 30230.3974
|
||||||
|
148 -295.5399698667 0.322E-03 0.8432610314 0.0231793974 30304.8217
|
||||||
|
149 -295.5399644298 0.320E-03 0.8432120324 0.0231789130 30375.4153
|
||||||
|
150 -295.5399316573 0.319E-03 0.8430147668 0.0231736282 30387.5983
|
||||||
|
151 -295.5399440215 0.318E-03 0.8430850698 0.0231757584 30483.3642
|
||||||
|
152 -295.5399526592 0.316E-03 0.8432040656 0.0231757936 30625.7961
|
||||||
|
153 -295.5399758425 0.314E-03 0.8434031017 0.0231785935 30737.0155
|
||||||
|
154 -295.5399846978 0.310E-03 0.8434018158 0.0231812695 30801.1606
|
||||||
|
155 -295.5399706020 0.308E-03 0.8433103450 0.0231787034 30957.2851
|
||||||
|
156 -295.5399744067 0.306E-03 0.8432996918 0.0231795913 31000.6933
|
||||||
|
157 -295.5399892040 0.304E-03 0.8434078633 0.0231816283 31110.3616
|
||||||
|
158 -295.5400130409 0.303E-03 0.8434961985 0.0231871271 31142.3952
|
||||||
|
159 -295.5399890536 0.302E-03 0.8433483545 0.0231829534 31243.7541
|
||||||
|
160 -295.5399717854 0.301E-03 0.8433175989 0.0231783899 31341.7261
|
||||||
|
161 -295.5399569126 0.299E-03 0.8432253599 0.0231756087 31365.2192
|
||||||
|
162 -295.5400030126 0.301E-03 0.8435258686 0.0231833270 31400.4646
|
||||||
|
163 -295.5399836099 0.300E-03 0.8433980067 0.0231803509 31520.4852
|
||||||
|
165 -295.5400178623 0.292E-03 0.8437080683 0.0231831697 31637.8383
|
||||||
|
167 -295.5400332018 0.289E-03 0.8437749190 0.0231868438 31699.8198
|
||||||
|
168 -295.5400390881 0.287E-03 0.8438033983 0.0231884423 31780.6351
|
||||||
|
169 -295.5400024508 0.288E-03 0.8435587467 0.0231826248 31895.9781
|
||||||
|
170 -295.5400152094 0.287E-03 0.8436650791 0.0231840201 32035.3040
|
||||||
|
171 -295.5400232610 0.285E-03 0.8437036776 0.0231855588 32112.0817
|
||||||
|
172 -295.5400615944 0.286E-03 0.8439078192 0.0231925930 32321.6580
|
||||||
|
174 -295.5401062560 0.290E-03 0.8440954857 0.0232027114 32334.0063
|
||||||
|
175 -295.5400966552 0.288E-03 0.8440594439 0.0232004430 32466.1559
|
||||||
|
176 -295.5400938351 0.286E-03 0.8440382157 0.0231997865 32526.8741
|
||||||
|
177 -295.5400878120 0.285E-03 0.8440229007 0.0231981330 32580.4852
|
||||||
|
179 -295.5400922513 0.282E-03 0.8440120007 0.0231992761 32596.0410
|
||||||
|
180 -295.5400819750 0.280E-03 0.8439053232 0.0231984725 32638.5845
|
||||||
|
181 -295.5400945410 0.279E-03 0.8439807814 0.0232001693 32745.2459
|
||||||
|
182 -295.5400827286 0.276E-03 0.8437073546 0.0232023816 32849.8437
|
||||||
|
184 -295.5401080704 0.273E-03 0.8437966628 0.0232081094 32872.6099
|
||||||
|
185 -295.5400918328 0.272E-03 0.8436996819 0.0232056666 32934.6021
|
||||||
|
186 -295.5400717777 0.272E-03 0.8436198653 0.0232013350 32958.6031
|
||||||
|
187 -295.5400679599 0.270E-03 0.8436791110 0.0231989324 33071.3645
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 30.228531 GB ] [ VIRT MEM : 35.328064 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 202635.995998 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 41892398
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 30.228531 GB ] [ VIRT MEM : 35.328064 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 202636.083175 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 41892398
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 870
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
* Correlation ratio 0.8556630446210793
|
||||||
|
|
||||||
|
Summary at N_det = 41935197
|
||||||
|
-----------------------------------
|
||||||
|
|
||||||
|
# ============ =============================
|
||||||
|
State 1
|
||||||
|
# ============ =============================
|
||||||
|
# E -295.40401422
|
||||||
|
# PT2 -0.13605374 0.00027010
|
||||||
|
# rPT2 -0.13296900 0.00026397
|
||||||
|
#
|
||||||
|
# E+PT2 -295.54006796 0.00027010
|
||||||
|
# E+rPT2 -295.53698322 0.00026397
|
||||||
|
# ============ =============================
|
||||||
|
|
||||||
|
N_det = 41935197
|
||||||
|
N_states = 1
|
||||||
|
|
||||||
|
* State 1
|
||||||
|
< S^2 > = 1.189382627405114E-002
|
||||||
|
E = -295.404014223092
|
||||||
|
Variance = 0.843679111018692
|
||||||
|
PT norm = 0.152311957550764
|
||||||
|
PT2 = -0.136053736761586
|
||||||
|
rPT2 = -0.132968997964783
|
||||||
|
E+PT2 = -295.540067959854 +/- 2.700984967121723E-004
|
||||||
|
E+rPT2 = -295.536983221057 +/- 2.639745685379245E-004
|
||||||
|
|
||||||
|
-----
|
||||||
|
Energy components
|
||||||
|
=================
|
||||||
|
|
||||||
|
State 1
|
||||||
|
---------
|
||||||
|
|
||||||
|
Vnn = 212.857674810953
|
||||||
|
Ven = -1115.69133949083
|
||||||
|
Vee = 312.390518744463
|
||||||
|
Vecp = 0.000000000000000E+000
|
||||||
|
T = 295.039131712326
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Extrapolated energies
|
||||||
|
------------------------
|
||||||
|
|
||||||
|
|
||||||
|
State 1
|
||||||
|
|
||||||
|
=========== ===================
|
||||||
|
minimum PT2 Extrapolated energy
|
||||||
|
=========== ===================
|
||||||
|
-0.1358 -295.61314127
|
||||||
|
-0.1380 -295.58728280
|
||||||
|
-0.1393 -295.58200922
|
||||||
|
-0.1413 -295.56583885
|
||||||
|
-0.1419 -295.56916436
|
||||||
|
-0.1455 -295.56308171
|
||||||
|
-0.1498 -295.56886075
|
||||||
|
=========== ===================
|
||||||
|
|
||||||
|
* Number of unique beta determinants 5136993
|
||||||
|
* Number of unique alpha determinants 5227036
|
||||||
|
|||||||
File diff suppressed because it is too large
Load Diff
@ -4628,3 +4628,200 @@ Iter Energy S^2 Residual
|
|||||||
30 -552.0278659010 0.450E-03 0.5060516521 0.0204125685 18287.9223
|
30 -552.0278659010 0.450E-03 0.5060516521 0.0204125685 18287.9223
|
||||||
31 -552.0277435295 0.453E-03 0.5051964575 0.0203986987 18420.7487
|
31 -552.0277435295 0.453E-03 0.5051964575 0.0203986987 18420.7487
|
||||||
32 -552.0276986080 0.440E-03 0.5049238387 0.0203901460 19025.5460
|
32 -552.0276986080 0.440E-03 0.5049238387 0.0203901460 19025.5460
|
||||||
|
33 -552.0277355284 0.435E-03 0.5051277795 0.0203963608 19283.8708
|
||||||
|
34 -552.0276955220 0.424E-03 0.5049141381 0.0203883805 19900.0973
|
||||||
|
35 -552.0277749653 0.419E-03 0.5053961876 0.0203997973 20072.9446
|
||||||
|
36 -552.0276967408 0.409E-03 0.5051515770 0.0203777642 20283.6081
|
||||||
|
37 -552.0277633332 0.404E-03 0.5056693882 0.0203886138 20524.6740
|
||||||
|
38 -552.0277635792 0.393E-03 0.5054927188 0.0203950328 20766.4732
|
||||||
|
40 -552.0277464625 0.379E-03 0.5053608336 0.0203930584 20960.2061
|
||||||
|
41 -552.0279385908 0.400E-03 0.5064578526 0.0204250900 21510.9499
|
||||||
|
42 -552.0279162903 0.391E-03 0.5064200493 0.0204185099 22046.1263
|
||||||
|
43 -552.0278777014 0.383E-03 0.5061343393 0.0204126282 22512.0740
|
||||||
|
44 -552.0277833109 0.386E-03 0.5055494367 0.0203973575 22761.5682
|
||||||
|
45 -552.0277489319 0.371E-03 0.5053143167 0.0203939821 22817.6772
|
||||||
|
46 -552.0277801997 0.364E-03 0.5053641751 0.0204068608 23016.2049
|
||||||
|
47 -552.0277818421 0.356E-03 0.5052837357 0.0204114082 23427.5322
|
||||||
|
48 -552.0277347638 0.347E-03 0.5050737885 0.0203986546 23658.1113
|
||||||
|
49 -552.0277307602 0.340E-03 0.5051434600 0.0203951433 23747.9837
|
||||||
|
50 -552.0277472023 0.334E-03 0.5051771343 0.0203993826 24083.2172
|
||||||
|
51 -552.0278930970 0.351E-03 0.5059615595 0.0204259979 24459.1489
|
||||||
|
52 -552.0278830428 0.344E-03 0.5059940938 0.0204208772 24497.3899
|
||||||
|
53 -552.0278566693 0.338E-03 0.5058019913 0.0204179058 24659.3982
|
||||||
|
54 -552.0279287369 0.330E-03 0.5061285055 0.0204337473 24809.6412
|
||||||
|
55 -552.0278848949 0.327E-03 0.5059829785 0.0204217174 24892.6756
|
||||||
|
56 -552.0278593117 0.322E-03 0.5058662488 0.0204156899 25234.9070
|
||||||
|
58 -552.0279019015 0.314E-03 0.5061292220 0.0204219291 25367.6884
|
||||||
|
59 -552.0279763836 0.309E-03 0.5065531934 0.0204351936 25596.8728
|
||||||
|
61 -552.0280340078 0.301E-03 0.5067671568 0.0204501459 25744.7581
|
||||||
|
62 -552.0280666828 0.298E-03 0.5068856153 0.0204582377 25867.4810
|
||||||
|
63 -552.0280573397 0.294E-03 0.5068367986 0.0204562769 26174.3162
|
||||||
|
64 -552.0281135082 0.294E-03 0.5071389728 0.0204659260 26348.0460
|
||||||
|
65 -552.0280495128 0.297E-03 0.5067386834 0.0204556991 26378.3358
|
||||||
|
67 -552.0281114930 0.294E-03 0.5069515740 0.0204711881 26614.1310
|
||||||
|
68 -552.0280893784 0.290E-03 0.5068975145 0.0204650728 26740.0079
|
||||||
|
69 -552.0281668868 0.296E-03 0.5072396618 0.0204826821 26844.9239
|
||||||
|
70 -552.0281489046 0.293E-03 0.5070629424 0.0204819684 26999.2805
|
||||||
|
71 -552.0280842957 0.296E-03 0.5069008873 0.0204616923 27153.4473
|
||||||
|
72 -552.0281708993 0.305E-03 0.5073357198 0.0204793269 27272.0016
|
||||||
|
73 -552.0282526336 0.311E-03 0.5079034822 0.0204905280 27510.2518
|
||||||
|
74 -552.0282584548 0.307E-03 0.5079869303 0.0204903801 27726.6355
|
||||||
|
75 -552.0282472195 0.303E-03 0.5078341024 0.0204911741 27908.8564
|
||||||
|
76 -552.0282318181 0.300E-03 0.5078865772 0.0204838669 27943.2689
|
||||||
|
77 -552.0282141736 0.296E-03 0.5077228483 0.0204830526 28068.1093
|
||||||
|
78 -552.0283234212 0.289E-03 0.5083913129 0.0205005122 28215.4251
|
||||||
|
79 -552.0283169693 0.285E-03 0.5084892188 0.0204952300 28422.9629
|
||||||
|
80 -552.0282625292 0.287E-03 0.5081387091 0.0204867276 28579.9541
|
||||||
|
81 -552.0282526122 0.284E-03 0.5081621855 0.0204822820 28873.2322
|
||||||
|
83 -552.0282684546 0.271E-03 0.5082237917 0.0204861510 29014.1900
|
||||||
|
85 -552.0282952430 0.266E-03 0.5083454327 0.0204920584 29175.1881
|
||||||
|
86 -552.0283116272 0.263E-03 0.5084355496 0.0204950273 29295.7890
|
||||||
|
87 -552.0283397440 0.261E-03 0.5086051269 0.0204992960 29550.6099
|
||||||
|
88 -552.0283044655 0.261E-03 0.5084825874 0.0204906785 29642.1229
|
||||||
|
89 -552.0282844724 0.259E-03 0.5083593067 0.0204869663 29654.8357
|
||||||
|
90 -552.0283063470 0.257E-03 0.5085584561 0.0204888388 29845.9190
|
||||||
|
91 -552.0282428239 0.262E-03 0.5082568992 0.0204753593 29979.3830
|
||||||
|
92 -552.0282576361 0.258E-03 0.5084023511 0.0204755917 30139.7812
|
||||||
|
93 -552.0282662338 0.255E-03 0.5084474558 0.0204773449 30272.0170
|
||||||
|
94 -552.0282423435 0.253E-03 0.5083107434 0.0204733238 30462.5624
|
||||||
|
95 -552.0281938748 0.255E-03 0.5080916345 0.0204627135 30472.6089
|
||||||
|
96 -552.0281734464 0.253E-03 0.5079960340 0.0204588529 30514.3885
|
||||||
|
97 -552.0281929096 0.252E-03 0.5081368351 0.0204614684 30672.8079
|
||||||
|
98 -552.0282002520 0.249E-03 0.5081772739 0.0204626544 30901.2330
|
||||||
|
100 -552.0282128935 0.246E-03 0.5081881299 0.0204662988 30939.6612
|
||||||
|
101 -552.0282011547 0.244E-03 0.5081385226 0.0204635623 31147.2047
|
||||||
|
103 -552.0282386414 0.245E-03 0.5083744038 0.0204692245 31210.9861
|
||||||
|
104 -552.0282251031 0.243E-03 0.5082625614 0.0204676031 31428.6569
|
||||||
|
105 -552.0282285537 0.240E-03 0.5083077491 0.0204670521 31652.7302
|
||||||
|
106 -552.0282474608 0.239E-03 0.5083815061 0.0204714960 31674.7750
|
||||||
|
107 -552.0282142323 0.239E-03 0.5081174741 0.0204679586 31891.2377
|
||||||
|
109 -552.0282237502 0.235E-03 0.5082335170 0.0204675657 32045.9102
|
||||||
|
111 -552.0281772545 0.234E-03 0.5079636464 0.0204592371 32123.5422
|
||||||
|
112 -552.0281574735 0.233E-03 0.5078771487 0.0204546371 32417.0673
|
||||||
|
114 -552.0281600293 0.229E-03 0.5077901573 0.0204583948 32509.7793
|
||||||
|
115 -552.0281810960 0.228E-03 0.5079062293 0.0204622827 32686.0532
|
||||||
|
116 -552.0281737499 0.226E-03 0.5078883851 0.0204600738 32758.9794
|
||||||
|
118 -552.0281724710 0.223E-03 0.5079526938 0.0204571738 32762.3079
|
||||||
|
119 -552.0281776769 0.221E-03 0.5079591143 0.0204583531 32875.1813
|
||||||
|
120 -552.0282037057 0.221E-03 0.5081297548 0.0204620550 33020.2592
|
||||||
|
121 -552.0281924917 0.219E-03 0.5080983257 0.0204590341 33144.4479
|
||||||
|
122 -552.0281809000 0.218E-03 0.5080481052 0.0204562026 33184.3141
|
||||||
|
123 -552.0281824592 0.216E-03 0.5079550091 0.0204600386 33373.2575
|
||||||
|
124 -552.0281744231 0.214E-03 0.5078803592 0.0204594185 33499.2851
|
||||||
|
125 -552.0281717397 0.212E-03 0.5078534965 0.0204592693 33610.4620
|
||||||
|
126 -552.0281812852 0.211E-03 0.5078805598 0.0204616862 33768.4021
|
||||||
|
127 -552.0281772422 0.209E-03 0.5078776610 0.0204603794 33791.2901
|
||||||
|
128 -552.0281714214 0.208E-03 0.5077908996 0.0204613522 33915.5046
|
||||||
|
129 -552.0281743021 0.206E-03 0.5078288486 0.0204608204 33947.9755
|
||||||
|
131 -552.0281928051 0.204E-03 0.5078863924 0.0204655253 34068.0091
|
||||||
|
132 -552.0282141218 0.203E-03 0.5079875845 0.0204699529 34090.8523
|
||||||
|
133 -552.0281934988 0.203E-03 0.5078295807 0.0204674741 34156.8852
|
||||||
|
134 -552.0281917259 0.202E-03 0.5079064017 0.0204639764 34243.7167
|
||||||
|
135 -552.0281543308 0.204E-03 0.5076994091 0.0204568712 34262.4513
|
||||||
|
136 -552.0281277390 0.204E-03 0.5075493595 0.0204519819 34390.8396
|
||||||
|
137 -552.0281281660 0.202E-03 0.5075377787 0.0204521486 34539.6791
|
||||||
|
138 -552.0281166932 0.201E-03 0.5074457551 0.0204510973 34607.6399
|
||||||
|
139 -552.0281246211 0.200E-03 0.5074531607 0.0204537545 34689.4404
|
||||||
|
141 -552.0281681417 0.200E-03 0.5076537319 0.0204628403 34748.6885
|
||||||
|
142 -552.0281425615 0.195E-03 0.5075156014 0.0204580214 34815.9432
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 29.887245 GB ] [ VIRT MEM : 35.620293 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 201125.019111 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 41894212
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 29.887245 GB ] [ VIRT MEM : 35.620293 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 201125.112261 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 41894212
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 950
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
* Correlation ratio 0.8618957178131542
|
||||||
|
|
||||||
|
Summary at N_det = 41938486
|
||||||
|
-----------------------------------
|
||||||
|
|
||||||
|
# ============ =============================
|
||||||
|
State 1
|
||||||
|
# ============ =============================
|
||||||
|
# E -551.92876634
|
||||||
|
# PT2 -0.09937622 0.00019471
|
||||||
|
# rPT2 -0.09738394 0.00019081
|
||||||
|
#
|
||||||
|
# E+PT2 -552.02814256 0.00019471
|
||||||
|
# E+rPT2 -552.02615028 0.00019081
|
||||||
|
# ============ =============================
|
||||||
|
|
||||||
|
N_det = 41938486
|
||||||
|
N_states = 1
|
||||||
|
|
||||||
|
* State 1
|
||||||
|
< S^2 > = 1.012003300073003E-002
|
||||||
|
E = -551.928766343548
|
||||||
|
Variance = 0.507515601372279
|
||||||
|
PT norm = 0.143031539935135
|
||||||
|
PT2 = -9.937621795551042E-002
|
||||||
|
rPT2 = -9.738393532111565E-002
|
||||||
|
E+PT2 = -552.028142561504 +/- 1.947125813574325E-004
|
||||||
|
E+rPT2 = -552.026150278869 +/- 1.908090066137221E-004
|
||||||
|
|
||||||
|
-----
|
||||||
|
Energy components
|
||||||
|
=================
|
||||||
|
|
||||||
|
State 1
|
||||||
|
---------
|
||||||
|
|
||||||
|
Vnn = 202.700650943125
|
||||||
|
Ven = -1710.59196589553
|
||||||
|
Vee = 404.113036937942
|
||||||
|
Vecp = 0.000000000000000E+000
|
||||||
|
T = 551.849511670918
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Extrapolated energies
|
||||||
|
------------------------
|
||||||
|
|
||||||
|
|
||||||
|
State 1
|
||||||
|
|
||||||
|
=========== ===================
|
||||||
|
minimum PT2 Extrapolated energy
|
||||||
|
=========== ===================
|
||||||
|
-0.0996 -552.06532709
|
||||||
|
-0.1019 -552.03903086
|
||||||
|
-0.1029 -552.04084469
|
||||||
|
-0.1042 -552.03972229
|
||||||
|
-0.1054 -552.03803748
|
||||||
|
-0.1076 -552.03971145
|
||||||
|
-0.1121 -552.04121878
|
||||||
|
=========== ===================
|
||||||
|
|
||||||
|
* Number of unique beta determinants 4264523
|
||||||
|
* Number of unique alpha determinants 4286302
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 44.342007 GB ] [ VIRT MEM : 57.028294 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 237243.453934 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
|
Davidson Diagonalization
|
||||||
|
------------------------
|
||||||
|
|
||||||
|
* Number of states 1
|
||||||
|
* Number of states in diagonalization 4
|
||||||
|
* Number of determinants 83777822
|
||||||
|
* Number of threads for diagonalization 72
|
||||||
|
* Memory(Gb) 123.7689538262784
|
||||||
|
|
||||||
|
===== ================ =========== ===========
|
||||||
|
Iter Energy S^2 Residual
|
||||||
|
===== ================ =========== ===========
|
||||||
|
1 -551.9285033167 0.010324 0.151E-02
|
||||||
|
|||||||
File diff suppressed because it is too large
Load Diff
@ -4515,3 +4515,106 @@ Iter Energy S^2 Residual
|
|||||||
===== ================ =========== ===========
|
===== ================ =========== ===========
|
||||||
1 -279.4611289504 0.007358 0.868E-03
|
1 -279.4611289504 0.007358 0.868E-03
|
||||||
2 -279.4654248306 0.008829 0.563E-04
|
2 -279.4654248306 0.008829 0.563E-04
|
||||||
|
3 -279.4655189681 0.008897 0.115E-04
|
||||||
|
4 -279.4655348014 0.008952 0.379E-06
|
||||||
|
5 -279.4655361967 0.008955 0.860E-07
|
||||||
|
6 -279.4655363897 0.008955 0.183E-07
|
||||||
|
7 -279.4655364423 0.008955 0.306E-08
|
||||||
|
8 -279.4655364521 0.008956 0.426E-09
|
||||||
|
9 -279.4655364534 0.008957 0.728E-10
|
||||||
|
====== ================ =========== ===========
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 63.808632 GB ] [ VIRT MEM : 82.751930 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 186572.143897 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 24.746132 GB ] [ VIRT MEM : 34.311970 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 186575.831842 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Energy of state 1 -279.4655364533515
|
||||||
|
* S^2 of state 1 0.8956684648933150E-02
|
||||||
|
* Saved determinants 41943040
|
||||||
|
--------------------------------------------------------------------------------
|
||||||
|
Using pt2-matching weight in selection
|
||||||
|
# PT2 weight 1.000000
|
||||||
|
# Total weight 1.000000
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 23.430683 GB ] [ VIRT MEM : 27.820000 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 187113.080427 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 41911738
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 23.430683 GB ] [ VIRT MEM : 27.820000 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 187113.171131 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 41911738
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 870
|
||||||
|
* PT2 Energy denominator -279.4655364533515
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 30.931313 GB ] [ VIRT MEM : 35.324245 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 187146.881403 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of generators 41911738
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 30.931313 GB ] [ VIRT MEM : 35.324245 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 187146.968545 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||||||
|
|
||||||
|
* Number of selectors 41911738
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 870
|
||||||
|
* Number of tasks 43372901
|
||||||
|
* Number of fragmented tasks 24942
|
||||||
|
* Number of threads for PT2 72
|
||||||
|
* Memory (Gb) 33.08328482232988
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||||||
|
========== ================= =========== =============== =============== =================
|
||||||
|
3 -279.6026442936 0.275E-02 0.8331037420 0.0238024037 4115.1391
|
||||||
|
4 -279.6020450444 0.196E-02 0.8293166294 0.0237144047 5119.6217
|
||||||
|
5 -279.6017811765 0.134E-02 0.8274214683 0.0236752538 6047.4825
|
||||||
|
6 -279.6017988805 0.108E-02 0.8274051132 0.0236760763 6999.2776
|
||||||
|
7 -279.6018191653 0.903E-03 0.8280713883 0.0236638451 7928.9955
|
||||||
|
8 -279.6020231041 0.768E-03 0.8287205081 0.0237031244 8852.2122
|
||||||
|
9 -279.6019505886 0.678E-03 0.8268603184 0.0237252467 9779.2779
|
||||||
|
10 -279.6023797234 0.748E-03 0.8287554549 0.0238179501 9995.6238
|
||||||
|
11 -279.6016454802 0.101E-02 0.8240563900 0.0236920018 10345.3368
|
||||||
|
12 -279.6015280639 0.919E-03 0.8231378642 0.0236722746 11112.5597
|
||||||
|
13 -279.6020574313 0.100E-02 0.8274628502 0.0237357382 11631.0104
|
||||||
|
14 -279.6020979290 0.927E-03 0.8272531380 0.0237533745 12403.6003
|
||||||
|
15 -279.6018217071 0.906E-03 0.8259481089 0.0236940211 13160.1852
|
||||||
|
16 -279.6018774534 0.856E-03 0.8258519467 0.0237141834 13316.2715
|
||||||
|
17 -279.6016183925 0.845E-03 0.8244683874 0.0236663020 13534.4710
|
||||||
|
18 -279.6016404437 0.796E-03 0.8248784680 0.0236713260 14187.7794
|
||||||
|
19 -279.6016309328 0.753E-03 0.8254904327 0.0236495947 14959.0894
|
||||||
|
20 -279.6015597390 0.701E-03 0.8259188709 0.0236130712 15793.5056
|
||||||
|
21 -279.6014235185 0.681E-03 0.8248943463 0.0236009372 16194.4527
|
||||||
|
22 -279.6014083680 0.649E-03 0.8245786309 0.0236056190 16566.2191
|
||||||
|
23 -279.6016222737 0.656E-03 0.8263507282 0.0236311336 16894.2423
|
||||||
|
24 -279.6014255801 0.659E-03 0.8249470364 0.0236043338 17504.3801
|
||||||
|
25 -279.6017193763 0.698E-03 0.8266507567 0.0236544295 17775.3324
|
||||||
|
26 -279.6017577067 0.661E-03 0.8272556749 0.0236523093 17944.7746
|
||||||
|
27 -279.6015721709 0.663E-03 0.8258943068 0.0236281956 18713.5167
|
||||||
|
28 -279.6015885073 0.639E-03 0.8259078608 0.0236332466 19686.5362
|
||||||
|
29 -279.6018366537 0.665E-03 0.8276442026 0.0236655145 20241.1481
|
||||||
|
30 -279.6021054995 0.698E-03 0.8292670821 0.0237116026 20986.2476
|
||||||
|
31 -279.6020875530 0.666E-03 0.8293257702 0.0237021762 21183.1326
|
||||||
|
32 -279.6022194304 0.658E-03 0.8301416279 0.0237273998 22224.5006
|
||||||
|
34 -279.6021223820 0.635E-03 0.8295170690 0.0237095231 22919.2620
|
||||||
|
35 -279.6023119683 0.646E-03 0.8305729945 0.0237442274 23276.2354
|
||||||
|
36 -279.6021784510 0.642E-03 0.8298124023 0.0237217126 23573.9613
|
||||||
|
37 -279.6022333632 0.626E-03 0.8301619082 0.0237307798 23835.1566
|
||||||
|
38 -279.6023169488 0.615E-03 0.8305498649 0.0237477743 24111.7519
|
||||||
|
39 -279.6024298825 0.624E-03 0.8311410986 0.0237702499 24305.5099
|
||||||
|
40 -279.6025752668 0.625E-03 0.8320048393 0.0237957176 24558.9553
|
||||||
|
41 -279.6026500209 0.614E-03 0.8326644980 0.0238043633 25138.1443
|
||||||
|
42 -279.6025970512 0.599E-03 0.8326521517 0.0237892325 25868.8263
|
||||||
|
43 -279.6024250505 0.610E-03 0.8314376720 0.0237653558 26519.7237
|
||||||
|
44 -279.6024155715 0.596E-03 0.8313707085 0.0237637393 26607.7307
|
||||||
|
45 -279.6023962002 0.583E-03 0.8311010311 0.0237652478 26871.2727
|
||||||
|
46 -279.6024291951 0.574E-03 0.8313644631 0.0237723030 27121.1396
|
||||||
|
47 -279.6023938671 0.563E-03 0.8309926480 0.0237717897 27823.6343
|
||||||
|
49 -279.6025369194 0.551E-03 0.8319996992 0.0237924308 28135.2334
|
||||||
|
50 -279.6025042057 0.545E-03 0.8318195592 0.0237851472 28548.8913
|
||||||
|
51 -279.6025874162 0.540E-03 0.8325535407 0.0237938795 28937.3144
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user