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Update outpus

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This commit is contained in:
Mickaël Véril 2020-12-10 11:28:58 +01:00
parent e1666176b3
commit 637b68b181
19 changed files with 98633 additions and 0 deletions
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1
pyrazine/cc-pvdz/pyrazine.localized.nofci.out
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@ -4769,3 +4769,4 @@ Iter Energy S^2 Residual
3 -263.4491576244 0.007125 0.257E-04
4 -263.4492127027 0.007236 0.136E-05
5 -263.4492200892 0.007245 0.259E-06
6 -263.4492218088 0.007246 0.754E-07

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pyrazine/cc-pvdz/slurm-504433.out
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pyridazine/cc-pvdz/pyridazine.localized.nofci.out
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@ -4766,3 +4766,4 @@ Davidson Diagonalization
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4257501453 0.007024 0.108E-02

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pyridine/cc-pvdz/pyridine.localized.nofci.out
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@ -4618,3 +4618,181 @@ Iter Energy S^2 Residual
79 -247.5296295872 0.239E-03 0.6575460018 0.0108003483 29312.8908
80 -247.5296186462 0.236E-03 0.6574015728 0.0107995852 29385.6307
81 -247.5296001718 0.234E-03 0.6572053408 0.0107979120 29477.9111
82 -247.5296427369 0.235E-03 0.6576862995 0.0108017081 29615.3212
83 -247.5296474547 0.232E-03 0.6576159790 0.0108035474 29631.6731
84 -247.5296376498 0.230E-03 0.6576144396 0.0108013116 29872.9287
85 -247.5296253897 0.227E-03 0.6574881513 0.0108001944 29937.8978
86 -247.5296417100 0.225E-03 0.6575614215 0.0108030300 30168.8468
87 -247.5296433329 0.223E-03 0.6575461231 0.0108035584 30303.5087
88 -247.5296154135 0.222E-03 0.6572535995 0.0108007963 30379.1477
89 -247.5296997293 0.235E-03 0.6580062647 0.0108106962 30470.3766
90 -247.5297631537 0.241E-03 0.6588077222 0.0108153385 30511.2267
91 -247.5298278987 0.239E-03 0.6592465057 0.0108249913 30715.3920
92 -247.5297917628 0.239E-03 0.6588575124 0.0108215626 30822.3941
93 -247.5297871352 0.237E-03 0.6588250094 0.0108209682 30944.6581
94 -247.5297774842 0.234E-03 0.6588176607 0.0108189208 30953.7978
95 -247.5297779950 0.232E-03 0.6588232231 0.0108187841 30977.5336
96 -247.5297786659 0.229E-03 0.6588086917 0.0108191155 31204.4067
97 -247.5297509181 0.229E-03 0.6585298551 0.0108164380 31329.8399
98 -247.5297436271 0.226E-03 0.6584765168 0.0108154068 31429.8647
100 -247.5298034576 0.223E-03 0.6587953164 0.0108253808 31558.5859
101 -247.5297820529 0.222E-03 0.6585621094 0.0108235596 31594.5796
102 -247.5297643735 0.221E-03 0.6583827136 0.0108216571 31605.1687
103 -247.5297974074 0.221E-03 0.6587348467 0.0108251520 31846.9237
104 -247.5297745856 0.220E-03 0.6584781730 0.0108231767 32036.4110
105 -247.5297562913 0.219E-03 0.6582743783 0.0108215400 32234.5906
107 -247.5297794657 0.216E-03 0.6585466887 0.0108233813 32254.7837
109 -247.5298294222 0.214E-03 0.6589336623 0.0108304810 32391.2624
110 -247.5298552206 0.214E-03 0.6591958353 0.0108334777 32515.6587
111 -247.5298933193 0.215E-03 0.6596084787 0.0108370742 32656.9218
112 -247.5299032681 0.213E-03 0.6596927272 0.0108384719 32683.5508
113 -247.5298939855 0.212E-03 0.6596462952 0.0108367866 32808.6234
114 -247.5299077177 0.210E-03 0.6597455352 0.0108386572 33018.9167
115 -247.5299050386 0.208E-03 0.6597166063 0.0108384830 33125.8980
116 -247.5299264731 0.208E-03 0.6599783586 0.0108402035 33156.4415
118 -247.5298992955 0.203E-03 0.6598767245 0.0108343959 33182.6827
119 -247.5298849727 0.202E-03 0.6596912798 0.0108334723 33262.5877
120 -247.5298673689 0.201E-03 0.6595091802 0.0108317545 33422.7776
121 -247.5298645927 0.199E-03 0.6594412657 0.0108322413 33468.8477
122 -247.5298645018 0.198E-03 0.6593814426 0.0108330562 33568.4177
123 -247.5299025831 0.200E-03 0.6597213177 0.0108373951 33824.5228
124 -247.5298943725 0.198E-03 0.6596327836 0.0108366393 33973.9007
125 -247.5298786578 0.196E-03 0.6595707748 0.0108333811 34180.4759
126 -247.5298886240 0.194E-03 0.6597436484 0.0108334386 34303.4333
127 -247.5298762948 0.193E-03 0.6596025712 0.0108323985 34364.5837
128 -247.5298839614 0.192E-03 0.6596013694 0.0108341590 34496.4127
129 -247.5298845248 0.190E-03 0.6596394419 0.0108338384 34518.0869
131 -247.5298999288 0.190E-03 0.6599062050 0.0108340269 34661.5677
132 -247.5298849774 0.189E-03 0.6597583081 0.0108324906 34689.5979
133 -247.5299059728 0.188E-03 0.6599934889 0.0108344356 34729.2632
134 -247.5298907793 0.188E-03 0.6598375762 0.0108329029 34873.1182
135 -247.5298913411 0.186E-03 0.6598574400 0.0108328888 34921.0737
136 -247.5298842015 0.185E-03 0.6597774097 0.0108323694 35147.1099
137 -247.5299306322 0.189E-03 0.6602874649 0.0108365163 35234.8857
138 -247.5299118130 0.189E-03 0.6600902099 0.0108347380 35356.1758
139 -247.5298883153 0.189E-03 0.6598217908 0.0108328581 35412.8977
140 -247.5298698160 0.189E-03 0.6596376065 0.0108308644 35427.9981
141 -247.5298611951 0.188E-03 0.6595734363 0.0108294143 35518.4677
142 -247.5298533422 0.187E-03 0.6594866239 0.0108285792 35636.5178
143 -247.5298660695 0.186E-03 0.6596348320 0.0108297431 35846.9957
144 -247.5298613569 0.184E-03 0.6595741373 0.0108294613 35901.9358
145 -247.5298666614 0.183E-03 0.6596244018 0.0108298147 35978.2377
146 -247.5298868870 0.180E-03 0.6597157134 0.0108337172 36013.6268
147 -247.5298675514 0.179E-03 0.6595202001 0.0108317017 36180.2876
148 -247.5298566157 0.178E-03 0.6594095256 0.0108304948 36286.8605
149 -247.5298688933 0.178E-03 0.6595719248 0.0108313076 36386.8406
150 -247.5298966501 0.179E-03 0.6598367827 0.0108343889 36430.9220
151 -247.5299179330 0.179E-03 0.6600851475 0.0108361092 36542.4079
152 -247.5299114238 0.178E-03 0.6599891259 0.0108358836 36717.4927
153 -247.5299128990 0.177E-03 0.6600315566 0.0108357794 36836.8850
154 -247.5299410421 0.176E-03 0.6603035791 0.0108386047 36998.9799
155 -247.5299656983 0.177E-03 0.6605695334 0.0108409680 37169.4877
156 -247.5299792505 0.176E-03 0.6607195905 0.0108421300 37231.4241
157 -247.5299707024 0.175E-03 0.6605966862 0.0108417338 37358.3317
158 -247.5299698737 0.174E-03 0.6606285934 0.0108412631 37405.8549
159 -247.5299894901 0.174E-03 0.6608324402 0.0108432700 37534.9448
160 -247.5299787078 0.174E-03 0.6607202765 0.0108422149 37643.8626
161 -247.5299784641 0.173E-03 0.6607133249 0.0108422045 37685.0180
162 -247.5299696192 0.172E-03 0.6606455990 0.0108411099 37783.7578
163 -247.5299745222 0.166E-03 0.6606215416 0.0108425760 37987.5268
164 -247.5299682350 0.165E-03 0.6605628365 0.0108418269 38101.9739
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 37.050846 GB ] [ VIRT MEM : 50.878269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 335759.950746 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41930502
.. >>>>> [ RES MEM : 37.050846 GB ] [ VIRT MEM : 50.878269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 335760.042463 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41930502
* 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 0.8985069785475943
Summary at N_det = 41943023
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.44646637
# PT2 -0.08349922 0.00016302
# rPT2 -0.08260368 0.00016128
#
# E+PT2 -247.52996560 0.00016302
# E+rPT2 -247.52907006 0.00016128
# ============ =============================
N_det = 41943023
N_states = 1
* State 1
< S^2 > = 6.266557198946066E-003
E = -247.446466374953
Variance = 0.660549964457675
PT norm = 0.104121950673274
PT2 = -8.349922135216273E-002
rPT2 = -8.260368338067900E-002
E+PT2 = -247.529965596305 +/- 1.630235923583320E-004
E+rPT2 = -247.529070058334 +/- 1.612751471053059E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977404732
Ven = -988.801246271446
Vee = 287.653102375937
Vecp = 0.000000000000000E+000
T = 247.179700115825
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0852 -247.60003707
-0.0865 -247.60784460
-0.0877 -247.60785310
-0.0889 -247.60561247
-0.0900 -247.60490937
-0.0922 -247.60377190
-0.0958 -247.60378491
=========== ===================
* Number of unique beta determinants 5313971
* Number of unique alpha determinants 5300022
.. >>>>> [ RES MEM : 50.355019 GB ] [ VIRT MEM : 65.805794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 407330.831408 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83885957
* Number of threads for diagonalization 72
* Memory(Gb) 126.9482565522194
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========

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pyrimidine/cc-pvdz/pyrimidine.localized.nofci.out
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@ -4690,3 +4690,20 @@ Extrapolated energies
* Number of unique beta determinants 5349319
* Number of unique alpha determinants 5289389
.. >>>>> [ RES MEM : 49.961521 GB ] [ VIRT MEM : 65.763279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 386174.094459 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83882967
* Number of threads for diagonalization 72
* Memory(Gb) 127.0487146824598
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========

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pyrrole/cc-pvdz/pyrrole.localized.nofci.out
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@ -4745,3 +4745,20 @@ Extrapolated energies
* Number of unique beta determinants 4627121
* Number of unique alpha determinants 4652101
.. >>>>> [ RES MEM : 48.740280 GB ] [ VIRT MEM : 63.631847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 360052.943210 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83863633
* Number of threads for diagonalization 72
* Memory(Gb) 124.9633836820722
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========

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