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Mickaël Véril 2020-11-12 11:07:54 +01:00
parent c6b7d257cf
commit a7e7f6fd1e
10 changed files with 38801 additions and 2573 deletions
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pyrazine/cc-pvdz/pyrazine.fci.out
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pyrazine/cc-pvdz/pyrazine.natorb.out
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@ -1,4 +1,4 @@
Date: 10/11/2020 10:00:00 Date: 10/11/2020 17:22:01
=============== ===============
Quantum Package Quantum Package
=============== ===============
@ -12,52 +12,52 @@ EZFIO Dir : pyrazine
Task server running : tcp://172.28.1.81:41279 Task server running : tcp://172.28.1.81:41279
.. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.009026 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ RES MEM : 0.009022 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024163 s ] [ CPU TIME: 0.021977 s ] <<<<< .. .. >>>>> [ WALL TIME: 0.029638 s ] [ CPU TIME: 0.021655 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026085 s ] [ CPU TIME: 0.022702 s ] <<<<< .. .. >>>>> [ WALL TIME: 0.070176 s ] [ CPU TIME: 0.022369 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027913 s ] [ CPU TIME: 0.023511 s ] <<<<< .. .. >>>>> [ WALL TIME: 0.111955 s ] [ CPU TIME: 0.023242 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028560 s ] [ CPU TIME: 0.023970 s ] <<<<< .. .. >>>>> [ WALL TIME: 0.112539 s ] [ CPU TIME: 0.023651 s ] <<<<< ..
* mo_num 104 * mo_num 104
Read mo_occ Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< .. .. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068452 s ] [ CPU TIME: 0.977965 s ] <<<<< .. .. >>>>> [ WALL TIME: 0.240342 s ] [ CPU TIME: 3.762771 s ] <<<<< ..
* Number of virtual MOs 0 * Number of virtual MOs 0
Virtual MOs: Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< .. .. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071998 s ] [ CPU TIME: 1.169750 s ] <<<<< .. .. >>>>> [ WALL TIME: 0.257524 s ] [ CPU TIME: 4.820290 s ] <<<<< ..
Read mo_coef Read mo_coef
* mo_label Canonical * mo_label Canonical
* Number of determinants 2491 * Number of determinants 10485759
* Dimension of the psi arrays 100000 * Dimension of the psi arrays 10485759
* N_int 2 * N_int 2
Read psi_det Read psi_det
* Number of unique beta determinants 1246 * Number of unique beta determinants 1526523
* Number of unique alpha determinants 1246 * Number of unique alpha determinants 1519235
Read psi_coef 2491 10 Read psi_coef 10485759 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 0.130772 GB ] [ VIRT MEM : 5.037514 GB ] <<<<< .. .. >>>>> [ RES MEM : 2.218361 GB ] [ VIRT MEM : 7.149517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.253950 s ] [ CPU TIME: 9.882998 s ] <<<<< .. .. >>>>> [ WALL TIME: 131.484931 s ] [ CPU TIME: 3364.987613 s ] <<<<< ..
* Number of active MOs 98 * Number of active MOs 98
* Number of core MOs 6 * Number of core MOs 6
@ -102,8 +102,8 @@ Task server running : tcp://172.28.1.81:41279
97 98 99 100 101 102 97 98 99 100 101 102
103 104 103 104
.. >>>>> [ RES MEM : 0.131035 GB ] [ VIRT MEM : 5.037514 GB ] <<<<< .. .. >>>>> [ RES MEM : 2.218517 GB ] [ VIRT MEM : 7.149517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.258221 s ] [ CPU TIME: 10.174487 s ] <<<<< .. .. >>>>> [ WALL TIME: 131.489969 s ] [ CPU TIME: 3365.346274 s ] <<<<< ..
MOs are now **Natural** MOs are now **Natural**
@ -119,115 +119,115 @@ Eigenvalues
4 2.0000000000 8.0000000000 4 2.0000000000 8.0000000000
5 2.0000000000 10.0000000000 5 2.0000000000 10.0000000000
6 2.0000000000 12.0000000000 6 2.0000000000 12.0000000000
7 1.9998668727 13.9998668727 7 1.9889255497 13.9889255497
8 1.9997377706 15.9996046433 8 1.9872885062 15.9762140558
9 1.9996483759 17.9992530192 9 1.9857712708 17.9619853267
10 1.9991955211 19.9984485403 10 1.9825409442 19.9445262708
11 1.9990318860 21.9974804263 11 1.9820333095 21.9265595803
12 1.9981612727 23.9956416991 12 1.9809818075 23.9075413878
13 1.9971696396 25.9928113387 13 1.9791244842 25.8866658721
14 1.9965532169 27.9893645556 14 1.9774780983 27.8641439704
15 1.9952675211 29.9846320767 15 1.9767398374 29.8408838078
16 1.9931727281 31.9778048048 16 1.9746858129 31.8155696207
17 1.9047773962 33.8825822010 17 1.9738658549 33.7894354756
18 1.9026660647 35.7852482657 18 1.9728633417 35.7622988172
19 1.8110254222 37.5962736879 19 1.9684038213 37.7307026385
20 1.7910796850 39.3873533729 20 1.9330679872 39.6637706257
21 1.7126466271 41.1000000000 21 1.9280383033 41.5918089290
22 0.4632066606 41.5632066606 22 0.0697100547 41.6615189837
23 0.2892361204 41.8524427810 23 0.0514441935 41.7129631771
24 0.0971942929 41.9496370739 24 0.0223816385 41.7353448157
25 0.0265287669 41.9761658408 25 0.0172162088 41.7525610245
26 0.0043073294 41.9804731702 26 0.0168477113 41.7694087358
27 0.0032706023 41.9837437725 27 0.0161103261 41.7855190619
28 0.0028310713 41.9865748438 28 0.0142539271 41.7997729890
29 0.0026854259 41.9892602697 29 0.0138453295 41.8136183185
30 0.0025720359 41.9918323056 30 0.0125359377 41.8261542562
31 0.0014066285 41.9932389342 31 0.0106649414 41.8368191976
32 0.0010884585 41.9943273926 32 0.0106366381 41.8474558357
33 0.0007111660 41.9950385586 33 0.0098715990 41.8573274347
34 0.0006821920 41.9957207506 34 0.0092604658 41.8665879005
35 0.0006337582 41.9963545088 35 0.0071538553 41.8737417558
36 0.0004926786 41.9968471874 36 0.0070601782 41.8808019339
37 0.0004853055 41.9973324929 37 0.0061121205 41.8869140544
38 0.0003592162 41.9976917092 38 0.0060979899 41.8930120443
39 0.0002911296 41.9979828388 39 0.0050672956 41.8980793399
40 0.0002576096 41.9982404484 40 0.0048572117 41.9029365516
41 0.0002395536 41.9984800019 41 0.0048238748 41.9077604263
42 0.0002364950 41.9987164969 42 0.0047886367 41.9125490630
43 0.0001877190 41.9989042159 43 0.0046008161 41.9171498791
44 0.0001843062 41.9990885221 44 0.0045806264 41.9217305055
45 0.0001132690 41.9992017911 45 0.0044077075 41.9261382130
46 0.0001006115 41.9993024027 46 0.0042949122 41.9304331252
47 0.0000732145 41.9993756172 47 0.0040567109 41.9344898361
48 0.0000672042 41.9994428213 48 0.0040121704 41.9385020065
49 0.0000592288 41.9995020501 49 0.0036568337 41.9421588402
50 0.0000514603 41.9995535105 50 0.0035548625 41.9457137027
51 0.0000497113 41.9996032218 51 0.0035294396 41.9492431424
52 0.0000457631 41.9996489849 52 0.0035225265 41.9527656688
53 0.0000420911 41.9996910760 53 0.0030995915 41.9558652604
54 0.0000371472 41.9997282232 54 0.0025600020 41.9584252624
55 0.0000348626 41.9997630859 55 0.0025168143 41.9609420767
56 0.0000330568 41.9997961427 56 0.0024392726 41.9633813493
57 0.0000278013 41.9998239439 57 0.0020482614 41.9654296108
58 0.0000218102 41.9998457541 58 0.0020456632 41.9674752739
59 0.0000175434 41.9998632975 59 0.0020205704 41.9694958443
60 0.0000166300 41.9998799275 60 0.0019398569 41.9714357012
61 0.0000154638 41.9998953914 61 0.0018474368 41.9732831380
62 0.0000137840 41.9999091753 62 0.0017644916 41.9750476296
63 0.0000127350 41.9999219103 63 0.0015687677 41.9766163972
64 0.0000099771 41.9999318875 64 0.0015352454 41.9781516427
65 0.0000088295 41.9999407169 65 0.0015032824 41.9796549251
66 0.0000082909 41.9999490078 66 0.0011832934 41.9808382185
67 0.0000081823 41.9999571901 67 0.0011716988 41.9820099173
68 0.0000064072 41.9999635973 68 0.0011207110 41.9831306282
69 0.0000057641 41.9999693614 69 0.0011127579 41.9842433862
70 0.0000044850 41.9999738464 70 0.0010245519 41.9852679380
71 0.0000036061 41.9999774525 71 0.0009951540 41.9862630921
72 0.0000034233 41.9999808758 72 0.0009882046 41.9872512967
73 0.0000029161 41.9999837919 73 0.0008969245 41.9881482212
74 0.0000024759 41.9999862678 74 0.0008706636 41.9890188848
75 0.0000024514 41.9999887192 75 0.0008424038 41.9898612886
76 0.0000023724 41.9999910916 76 0.0007330267 41.9905943153
77 0.0000020084 41.9999931000 77 0.0007031763 41.9912974916
78 0.0000011796 41.9999942796 78 0.0006951514 41.9919926430
79 0.0000011505 41.9999954301 79 0.0006825420 41.9926751851
80 0.0000009171 41.9999963472 80 0.0005904575 41.9932656426
81 0.0000007989 41.9999971461 81 0.0005676675 41.9938333101
82 0.0000004918 41.9999976380 82 0.0005666654 41.9943999754
83 0.0000003357 41.9999979736 83 0.0004960611 41.9948960365
84 0.0000003309 41.9999983046 84 0.0004959916 41.9953920281
85 0.0000002483 41.9999985529 85 0.0004818933 41.9958739214
86 0.0000002322 41.9999987851 86 0.0004354057 41.9963093271
87 0.0000002122 41.9999989973 87 0.0003924062 41.9967017333
88 0.0000002063 41.9999992036 88 0.0003745772 41.9970763104
89 0.0000001438 41.9999993474 89 0.0003226973 41.9973990077
90 0.0000001251 41.9999994726 90 0.0003217868 41.9977207945
91 0.0000001165 41.9999995891 91 0.0003216514 41.9980424459
92 0.0000000946 41.9999996836 92 0.0003204347 41.9983628806
93 0.0000000760 41.9999997596 93 0.0002561549 41.9986190355
94 0.0000000476 41.9999998071 94 0.0002061520 41.9988251874
95 0.0000000453 41.9999998524 95 0.0001611128 41.9989863002
96 0.0000000451 41.9999998975 96 0.0001591836 41.9991454838
97 0.0000000320 41.9999999295 97 0.0001574090 41.9993028928
98 0.0000000295 41.9999999590 98 0.0001237386 41.9994266315
99 0.0000000210 41.9999999800 99 0.0001123962 41.9995390277
100 0.0000000107 41.9999999907 100 0.0001106522 41.9996496799
101 0.0000000069 41.9999999976 101 0.0001097501 41.9997594300
102 0.0000000022 41.9999999998 102 0.0000894713 41.9998489014
103 0.0000000002 42.0000000000 103 0.0000864565 41.9999353579
104 0.0000000000 42.0000000000 104 0.0000646421 42.0000000000
======== ================ ================ ======== ================ ================
.. >>>>> [ RES MEM : 0.137821 GB ] [ VIRT MEM : 5.127689 GB ] <<<<< .. .. >>>>> [ RES MEM : 2.222218 GB ] [ VIRT MEM : 7.239693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.281164 s ] [ CPU TIME: 11.746879 s ] <<<<< .. .. >>>>> [ WALL TIME: 131.519203 s ] [ CPU TIME: 3367.417558 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.137821 GB ] [ VIRT MEM : 5.127689 GB ] <<<<< .. .. >>>>> [ RES MEM : 2.222218 GB ] [ VIRT MEM : 7.239693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.282166 s ] [ CPU TIME: 11.815552 s ] <<<<< .. .. >>>>> [ WALL TIME: 131.520223 s ] [ CPU TIME: 3367.490506 s ] <<<<< ..
* Saved determinants 1 * Saved determinants 1
Wall time: 0:00:11 Wall time: 0:02:20

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@ -4813,3 +4813,7 @@ Iter Energy S^2 Residual
===== ================ =========== =========== ===== ================ =========== ===========
1 -263.4092711096 0.008754 0.173E-02 1 -263.4092711096 0.008754 0.173E-02
2 -263.4172711767 0.011025 0.186E-03 2 -263.4172711767 0.011025 0.186E-03
3 -263.4175093342 0.011205 0.265E-04
4 -263.4175536426 0.011365 0.128E-05
5 -263.4175578774 0.011394 0.291E-06
6 -263.4175584918 0.011402 0.496E-07

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@ -4523,3 +4523,302 @@ Iter Energy S^2 Residual
4 -247.4305946678 0.008573 0.375E-06 4 -247.4305946678 0.008573 0.375E-06
5 -247.4305958630 0.008581 0.771E-07 5 -247.4305958630 0.008581 0.771E-07
6 -247.4305960228 0.008583 0.149E-07 6 -247.4305960228 0.008583 0.149E-07
7 -247.4305960598 0.008583 0.243E-08
8 -247.4305960671 0.008583 0.365E-09
9 -247.4305960682 0.008582 0.655E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 64.368019 GB ] [ VIRT MEM : 82.812374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202266.535359 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 25.305748 GB ] [ VIRT MEM : 34.372414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202270.386897 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -247.4305960681592
* S^2 of state 1 0.8582463534178231E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.973087 GB ] [ VIRT MEM : 27.964550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202835.540434 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41920905
.. >>>>> [ RES MEM : 23.973087 GB ] [ VIRT MEM : 27.964550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202835.631411 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41920905
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.4305960681592
.. >>>>> [ RES MEM : 31.475700 GB ] [ VIRT MEM : 35.469284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202875.905762 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41920905
.. >>>>> [ RES MEM : 31.475700 GB ] [ VIRT MEM : 35.469284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202875.992466 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41920905
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 43794867
* Number of fragmented tasks 30584
* Number of threads for PT2 72
* Memory (Gb) 40.93880061563105
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5586297603 0.546E-03 0.7292764004 0.0236196817 4389.1354
4 -247.5589902253 0.641E-03 0.7325159728 0.0236872809 5351.6660
5 -247.5596806091 0.883E-03 0.7381315740 0.0237452184 6339.8304
6 -247.5596941406 0.711E-03 0.7381655556 0.0237534907 7309.2171
7 -247.5614723833 0.195E-02 0.7489856696 0.0240561722 8163.3339
8 -247.5613675199 0.163E-02 0.7466181110 0.0241054312 9128.3169
9 -247.5611913463 0.144E-02 0.7468216827 0.0240306184 10082.9615
10 -247.5610878467 0.129E-02 0.7485879647 0.0239421998 10406.9413
11 -247.5620144614 0.154E-02 0.7537893792 0.0241157074 10844.5085
12 -247.5618670496 0.141E-02 0.7520904363 0.0241132475 11670.8877
13 -247.5615175387 0.135E-02 0.7505506709 0.0240388871 12291.5543
14 -247.5616063318 0.125E-02 0.7505080237 0.0240650667 13216.5174
15 -247.5616929769 0.116E-02 0.7504174517 0.0241004010 14098.9512
16 -247.5616739769 0.109E-02 0.7503636001 0.0240900059 14269.6920
17 -247.5618184277 0.103E-02 0.7517680866 0.0240994390 14699.6766
18 -247.5618374335 0.958E-03 0.7515982430 0.0241080690 15331.4329
19 -247.5618221456 0.906E-03 0.7519267152 0.0240996007 16280.6349
20 -247.5617440434 0.862E-03 0.7514629127 0.0240882708 17261.7718
22 -247.5619910566 0.854E-03 0.7523452738 0.0241474055 17932.7355
23 -247.5619871484 0.815E-03 0.7526066068 0.0241433579 18378.6370
24 -247.5621054843 0.703E-03 0.7535648557 0.0241588119 18929.8641
25 -247.5621421558 0.675E-03 0.7530996013 0.0241834792 19402.4675
26 -247.5624203077 0.706E-03 0.7546648438 0.0242399907 19627.3955
27 -247.5625605809 0.694E-03 0.7552712876 0.0242689995 20450.5115
28 -247.5628968512 0.750E-03 0.7573592863 0.0243247670 21225.7532
29 -247.5628845662 0.723E-03 0.7571971258 0.0243270380 22014.3574
30 -247.5628713696 0.699E-03 0.7571308950 0.0243226002 22889.9152
31 -247.5627154208 0.694E-03 0.7562426881 0.0242970584 23209.2840
32 -247.5627538358 0.673E-03 0.7562329732 0.0243118579 23974.6536
33 -247.5627382698 0.641E-03 0.7558678073 0.0243198383 24508.4838
34 -247.5628085184 0.625E-03 0.7562048515 0.0243342038 25265.4497
35 -247.5627682126 0.608E-03 0.7558327992 0.0243307928 25660.0968
36 -247.5628282899 0.594E-03 0.7561268007 0.0243450537 26019.4350
37 -247.5629388448 0.582E-03 0.7568537766 0.0243589434 26273.9060
38 -247.5631068098 0.591E-03 0.7578399756 0.0243867817 26398.0544
39 -247.5631900918 0.582E-03 0.7583256929 0.0244013382 26739.9329
40 -247.5630931661 0.575E-03 0.7579362324 0.0243770830 27233.2080
41 -247.5629442182 0.581E-03 0.7570232008 0.0243537744 28026.6429
42 -247.5630339128 0.574E-03 0.7576709307 0.0243648420 28725.4486
43 -247.5630155684 0.560E-03 0.7575465312 0.0243640513 29534.4518
44 -247.5630434037 0.546E-03 0.7580536807 0.0243574533 29604.1859
45 -247.5630626416 0.534E-03 0.7582401449 0.0243591409 30044.5752
46 -247.5629446400 0.535E-03 0.7575174630 0.0243405911 30308.1347
47 -247.5629459278 0.524E-03 0.7576858119 0.0243379869 30876.1068
48 -247.5629930861 0.515E-03 0.7579266510 0.0243468726 31229.9398
49 -247.5629268735 0.518E-03 0.7578128843 0.0243259897 31509.2851
50 -247.5628704767 0.510E-03 0.7572862818 0.0243217958 32132.5148
51 -247.5628954908 0.501E-03 0.7574422421 0.0243263881 32478.9669
52 -247.5628492071 0.493E-03 0.7570378395 0.0243213564 32885.4118
53 -247.5628330381 0.490E-03 0.7569506617 0.0243180131 33246.6593
54 -247.5628929909 0.485E-03 0.7574538664 0.0243237862 33539.9526
55 -247.5628539648 0.478E-03 0.7572585837 0.0243158976 33876.8111
56 -247.5627868601 0.474E-03 0.7569618666 0.0243024732 34094.0411
57 -247.5627406904 0.468E-03 0.7568223951 0.0242908185 34137.6481
58 -247.5627811727 0.461E-03 0.7569135906 0.0243018451 34564.4593
59 -247.5626598632 0.461E-03 0.7563311115 0.0242759328 34816.8499
60 -247.5627341872 0.459E-03 0.7566731307 0.0242912469 34903.1732
61 -247.5627202795 0.452E-03 0.7566130571 0.0242891560 35275.1430
62 -247.5626780237 0.447E-03 0.7562873242 0.0242846289 35527.7771
63 -247.5627025158 0.440E-03 0.7563280776 0.0242930403 36099.7109
64 -247.5626675981 0.435E-03 0.7559709284 0.0242926379 36292.0071
67 -247.5624641173 0.435E-03 0.7548360281 0.0242565317 36604.9799
68 -247.5624888529 0.424E-03 0.7549040699 0.0242642558 36924.4398
69 -247.5624822378 0.417E-03 0.7548214905 0.0242643007 37435.3299
70 -247.5625062982 0.412E-03 0.7548896243 0.0242699877 37658.8318
71 -247.5624923560 0.406E-03 0.7547510137 0.0242700065 38063.2692
72 -247.5624940786 0.401E-03 0.7546662083 0.0242724985 38292.4338
74 -247.5625399526 0.395E-03 0.7550582361 0.0242766631 38897.8262
75 -247.5625015100 0.392E-03 0.7546748875 0.0242741978 39275.0069
76 -247.5624825258 0.387E-03 0.7545355330 0.0242717593 39425.3048
77 -247.5624836561 0.382E-03 0.7544101554 0.0242750481 39862.9460
78 -247.5624705979 0.376E-03 0.7543497672 0.0242705471 40290.4720
79 -247.5624964302 0.372E-03 0.7544982552 0.0242748762 40524.2459
80 -247.5624534176 0.370E-03 0.7541745947 0.0242688463 40929.3784
81 -247.5624062662 0.368E-03 0.7539215206 0.0242601141 41122.4500
82 -247.5623490517 0.368E-03 0.7536727483 0.0242475038 41343.4763
83 -247.5622943021 0.368E-03 0.7532793393 0.0242394708 41629.2170
84 -247.5622682518 0.364E-03 0.7531657865 0.0242338467 41766.1829
85 -247.5623181838 0.363E-03 0.7533869979 0.0242446141 41916.3451
86 -247.5623878625 0.366E-03 0.7538224524 0.0242556523 42331.9599
87 -247.5624187582 0.363E-03 0.7540003236 0.0242610867 42681.3140
88 -247.5624028477 0.363E-03 0.7540880914 0.0242534467 42862.7098
89 -247.5625274730 0.380E-03 0.7548144258 0.0242748080 42967.2216
90 -247.5625543909 0.377E-03 0.7551530697 0.0242742864 43193.0531
91 -247.5625866918 0.374E-03 0.7553187254 0.0242807093 43596.4141
92 -247.5626226646 0.372E-03 0.7554969569 0.0242880714 43806.4385
93 -247.5626491619 0.369E-03 0.7556442031 0.0242928304 44047.0825
94 -247.5625946860 0.369E-03 0.7554522156 0.0242800757 44239.3759
96 -247.5625756069 0.362E-03 0.7553979752 0.0242749813 44486.9091
97 -247.5625179491 0.363E-03 0.7551726936 0.0242624602 44854.2138
98 -247.5625229488 0.359E-03 0.7551698993 0.0242644739 44978.7549
99 -247.5625132402 0.356E-03 0.7549812129 0.0242669204 45159.0238
100 -247.5625491630 0.355E-03 0.7552224265 0.0242722912 45205.7060
101 -247.5625254222 0.352E-03 0.7550900355 0.0242680267 45523.1848
102 -247.5625224793 0.349E-03 0.7550503814 0.0242685031 45525.1292
103 -247.5625299002 0.345E-03 0.7551279364 0.0242693436 45881.1386
104 -247.5625195961 0.342E-03 0.7550821600 0.0242671875 46367.6825
105 -247.5625388389 0.339E-03 0.7552502261 0.0242687709 46744.6038
106 -247.5625355245 0.336E-03 0.7552074282 0.0242687455 46932.5539
108 -247.5625311959 0.332E-03 0.7553279252 0.0242634832 47150.1658
110 -247.5625463423 0.330E-03 0.7554136549 0.0242661225 47321.7422
111 -247.5625274896 0.328E-03 0.7552794522 0.0242634963 47658.4739
112 -247.5625312648 0.325E-03 0.7552138325 0.0242665114 48051.5465
113 -247.5625301214 0.322E-03 0.7551933536 0.0242668806 48142.4079
114 -247.5625431345 0.320E-03 0.7552651168 0.0242690889 48528.7508
115 -247.5625894076 0.320E-03 0.7555871500 0.0242759196 48755.8289
116 -247.5625647898 0.318E-03 0.7554682274 0.0242711227 49011.7818
117 -247.5625755099 0.316E-03 0.7554799990 0.0242749198 49125.8982
119 -247.5626138914 0.312E-03 0.7557410499 0.0242805972 49242.8397
120 -247.5626437190 0.311E-03 0.7558673752 0.0242871888 49637.5098
121 -247.5626463709 0.308E-03 0.7558573389 0.0242879666 49856.1957
122 -247.5626002193 0.309E-03 0.7555731775 0.0242802687 49912.3009
123 -247.5627247225 0.309E-03 0.7563713730 0.0242996302 50341.9582
124 -247.5627349090 0.306E-03 0.7563744877 0.0243029376 50895.7490
125 -247.5627929450 0.310E-03 0.7566477761 0.0243146075 51134.3243
126 -247.5628188913 0.308E-03 0.7567174081 0.0243212682 51614.9011
127 -247.5628241879 0.306E-03 0.7567564670 0.0243223451 51819.1479
128 -247.5628218369 0.303E-03 0.7566756992 0.0243240547 52042.8666
129 -247.5627818494 0.304E-03 0.7565107133 0.0243153350 52296.3021
131 -247.5627482584 0.300E-03 0.7563176103 0.0243094832 52439.7238
132 -247.5627173930 0.299E-03 0.7560497466 0.0243064842 52677.2529
133 -247.5627209923 0.301E-03 0.7561718530 0.0243043018 52836.3211
134 -247.5627297896 0.299E-03 0.7561510697 0.0243078732 52895.4132
135 -247.5627510327 0.297E-03 0.7563433558 0.0243098834 53127.9953
136 -247.5627286404 0.296E-03 0.7561087171 0.0243084028 53257.9032
137 -247.5627301129 0.294E-03 0.7561135117 0.0243088647 53661.2827
138 -247.5626858579 0.295E-03 0.7558555419 0.0243012298 53926.0246
139 -247.5627112909 0.294E-03 0.7559622430 0.0243067333 54162.8763
140 -247.5627401589 0.293E-03 0.7561445545 0.0243111128 54373.8699
142 -247.5627171268 0.289E-03 0.7559228735 0.0243093857 54495.9761
143 -247.5627357075 0.288E-03 0.7561031007 0.0243113118 54868.2718
144 -247.5627604998 0.287E-03 0.7562320840 0.0243162020 55154.6479
145 -247.5627308347 0.283E-03 0.7560397346 0.0243115347 55299.5910
146 -247.5627089043 0.282E-03 0.7559365673 0.0243069444 55396.0120
147 -247.5627278471 0.281E-03 0.7560660487 0.0243101671 55626.6797
148 -247.5627377964 0.279E-03 0.7561229798 0.0243116774 55741.6969
149 -247.5627058731 0.279E-03 0.7559395748 0.0243058776 55948.5282
150 -247.5627064398 0.277E-03 0.7559322736 0.0243062753 56177.4059
151 -247.5627275445 0.276E-03 0.7560297233 0.0243108911 56268.7179
152 -247.5627374953 0.274E-03 0.7561624595 0.0243111414 56625.5570
153 -247.5627116311 0.274E-03 0.7559915567 0.0243072092 56910.8234
154 -247.5627044878 0.272E-03 0.7559416236 0.0243064011 57205.1211
155 -247.5627340111 0.267E-03 0.7561353505 0.0243105969 57445.7699
156 -247.5627515213 0.266E-03 0.7561979089 0.0243145285 57573.1029
157 -247.5627537739 0.264E-03 0.7562084801 0.0243148738 57770.8781
158 -247.5627788798 0.264E-03 0.7563502115 0.0243190923 57921.9692
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.405190 GB ] [ VIRT MEM : 35.733288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261114.684991 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41920905
.. >>>>> [ RES MEM : 31.405190 GB ] [ VIRT MEM : 35.733288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261114.772643 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41920905
* 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 0.8471861455161166
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.43059607
# PT2 -0.13218281 0.00026402
# rPT2 -0.12904456 0.00025775
#
# E+PT2 -247.56277888 0.00026402
# E+rPT2 -247.55964063 0.00025775
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 8.582463534178231E-003
E = -247.430596068159
Variance = 0.756350211463320
PT norm = 0.155945799394113
PT2 = -0.132182811638782
rPT2 = -0.129044564946748
E+PT2 = -247.562778879798 +/- 2.640165295986240E-004
E+rPT2 = -247.559640633106 +/- 2.577483242973227E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.846778462174
Vee = 287.739513876080
Vecp = 0.000000000000000E+000
T = 247.154691166040
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1322 -247.60487729
-0.1344 -247.59288270
-0.1359 -247.58812169
-0.1375 -247.58443109
-0.1387 -247.58498828
-0.1421 -247.58651963
-0.1485 -247.60168478
=========== ===================
* Number of unique beta determinants 4556106
* Number of unique alpha determinants 4632008
.. >>>>> [ RES MEM : 46.854202 GB ] [ VIRT MEM : 58.601643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 300730.847818 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) 124.9337951280177
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4305960684 0.008582 0.173E-02

9470
pyridine/cc-pvdz/slurm-490268.out
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150
pyrimidine/cc-pvdz/pyrimidine.nofci.out
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@ -4725,3 +4725,153 @@ Iter Energy S^2 Residual
120 -263.5807600499 0.349E-03 0.7973025993 0.0242194360 46502.5151 120 -263.5807600499 0.349E-03 0.7973025993 0.0242194360 46502.5151
121 -263.5807816050 0.347E-03 0.7974836844 0.0242216405 46687.8584 121 -263.5807816050 0.347E-03 0.7974836844 0.0242216405 46687.8584
122 -263.5807602814 0.345E-03 0.7974449945 0.0242162976 46779.9650 122 -263.5807602814 0.345E-03 0.7974449945 0.0242162976 46779.9650
123 -263.5807528638 0.342E-03 0.7973295309 0.0242169462 47151.3900
124 -263.5807463631 0.339E-03 0.7973240050 0.0242149009 47576.3580
125 -263.5807441447 0.337E-03 0.7971834824 0.0242175227 47857.6630
126 -263.5807561369 0.334E-03 0.7972871244 0.0242184129 48256.2769
127 -263.5807579767 0.332E-03 0.7972825016 0.0242191028 48439.2471
128 -263.5807742161 0.329E-03 0.7973570970 0.0242220368 48689.6129
129 -263.5807670730 0.327E-03 0.7973123190 0.0242213026 48949.0119
131 -263.5806901343 0.330E-03 0.7968016097 0.0242100966 49127.9639
132 -263.5807428313 0.332E-03 0.7971570430 0.0242178140 49379.2441
134 -263.5807233153 0.328E-03 0.7970826158 0.0242136088 49603.7899
135 -263.5807586030 0.328E-03 0.7972422097 0.0242209198 49713.0790
136 -263.5807197754 0.327E-03 0.7969939528 0.0242146349 49926.6558
137 -263.5807404975 0.326E-03 0.7970607791 0.0242192537 50270.7281
138 -263.5807423286 0.323E-03 0.7971409865 0.0242182001 50522.3572
139 -263.5807158010 0.322E-03 0.7969903293 0.0242134501 50804.3219
140 -263.5807023968 0.313E-03 0.7969198929 0.0242107538 50842.9509
142 -263.5807095902 0.310E-03 0.7969578872 0.0242116301 50938.0176
143 -263.5807059418 0.308E-03 0.7969191421 0.0242115188 51225.9319
144 -263.5806957756 0.306E-03 0.7968339055 0.0242105482 51411.9633
145 -263.5806766251 0.304E-03 0.7967222301 0.0242067907 51660.8660
146 -263.5806805855 0.302E-03 0.7967061796 0.0242082235 51743.7679
147 -263.5806933024 0.300E-03 0.7967570244 0.0242108481 51943.8823
148 -263.5806724653 0.299E-03 0.7966231220 0.0242071894 52220.7915
149 -263.5806645034 0.297E-03 0.7966485383 0.0242044423 52340.1750
150 -263.5806044185 0.300E-03 0.7961928465 0.0241970662 52504.5769
151 -263.5805951977 0.298E-03 0.7961482184 0.0241951404 52572.7560
152 -263.5805786254 0.297E-03 0.7961085082 0.0241905593 52885.9028
153 -263.5805977395 0.295E-03 0.7961335119 0.0241959172 53130.6179
154 -263.5805662306 0.295E-03 0.7959054458 0.0241918296 53369.2560
155 -263.5805422551 0.294E-03 0.7957332870 0.0241884299 53658.4701
156 -263.5805817744 0.295E-03 0.7959710070 0.0241948616 53784.0161
157 -263.5805997027 0.294E-03 0.7960857224 0.0241977821 53928.6678
158 -263.5805982565 0.292E-03 0.7960655445 0.0241977381 54152.4589
159 -263.5806139326 0.290E-03 0.7961594604 0.0242001116 54330.8030
160 -263.5806651389 0.285E-03 0.7965250445 0.0242073254 54565.5919
161 -263.5806560966 0.283E-03 0.7963967397 0.0242075059 54814.2348
163 -263.5806372919 0.281E-03 0.7963348687 0.0242030843 55072.7148
165 -263.5806445590 0.277E-03 0.7963782797 0.0242039920 55259.3153
166 -263.5806241783 0.276E-03 0.7962627575 0.0242001016 55433.6029
167 -263.5806286374 0.275E-03 0.7962543337 0.0242022271 55557.6448
168 -263.5806013049 0.275E-03 0.7961135368 0.0241973403 55690.3790
169 -263.5805838092 0.273E-03 0.7960577574 0.0241933944 55846.3671
170 -263.5805909273 0.272E-03 0.7960800728 0.0241951680 56063.3729
171 -263.5805841655 0.270E-03 0.7960556197 0.0241937432 56246.9779
172 -263.5805514501 0.271E-03 0.7958417044 0.0241883139 56513.1869
173 -263.5806249460 0.268E-03 0.7962762249 0.0242008568 56682.4567
174 -263.5806015761 0.267E-03 0.7960850239 0.0241985744 56794.0179
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.331238 GB ] [ VIRT MEM : 35.931080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255009.003246 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41916380
.. >>>>> [ RES MEM : 31.331238 GB ] [ VIRT MEM : 35.931080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255009.091631 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41916380
* 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 0.8471496401889480
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.44538165
# PT2 -0.13521992 0.00026722
# rPT2 -0.13202510 0.00026091
#
# E+PT2 -263.58060158 0.00026722
# E+rPT2 -263.57740676 0.00026091
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 8.647023235895541E-003
E = -263.445381653345
Variance = 0.796085023865179
PT norm = 0.155558909877652
PT2 = -0.135219922798416
rPT2 = -0.132025103503042
E+PT2 = -263.580601576144 +/- 2.672230613840836E-004
E+rPT2 = -263.577406756848 +/- 2.609094252348346E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1032.54287270855
Vee = 296.722884774046
Vecp = 0.000000000000000E+000
T = 263.123066059706
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1352 -263.62696943
-0.1375 -263.61267950
-0.1386 -263.61645084
-0.1402 -263.61432572
-0.1414 -263.61429940
-0.1446 -263.61473156
-0.1519 -263.61396071
=========== ===================
* Number of unique beta determinants 4556957
* Number of unique alpha determinants 4607649
.. >>>>> [ RES MEM : 46.115498 GB ] [ VIRT MEM : 58.053070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 296220.637240 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) 124.8618348613381
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4453816537 0.008647 0.178E-02
2 -263.4537690981 0.011079 0.199E-03
3 -263.4540177634 0.011259 0.265E-04

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pyrimidine/cc-pvdz/slurm-490240.out
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