Ec/benzene/cc-pvtz/benzene.scf.out

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2020-11-03 22:26:03 +01:00
Date: 03/11/2020 15:21:54
2020-10-26 21:58:41 +01:00
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : benzene
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Task server running : tcp://172.28.0.231:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001222 s ] [ CPU TIME: 0.053478 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.028502 s ] [ CPU TIME: 0.054464 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.043436 s ] [ CPU TIME: 0.055204 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.063537 s ] [ CPU TIME: 0.056036 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.064147 s ] [ CPU TIME: 0.056484 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019257 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.153883 s ] [ CPU TIME: 1.555666 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019516 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.160924 s ] [ CPU TIME: 1.868184 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019608 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.167432 s ] [ CPU TIME: 2.193672 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019627 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.171262 s ] [ CPU TIME: 2.425865 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.176158 s ] [ CPU TIME: 2.755127 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.188815 s ] [ CPU TIME: 3.651759 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.191829 s ] [ CPU TIME: 3.865807 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.195268 s ] [ CPU TIME: 4.109994 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.198043 s ] [ CPU TIME: 4.304521 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
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C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
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================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.210012 s ] [ CPU TIME: 5.159909 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021179 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.239470 s ] [ CPU TIME: 7.267663 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022682 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.241728 s ] [ CPU TIME: 7.428787 s ] <<<<< ..
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* mo_num 264
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.391458 s ] [ CPU TIME: 18.020271 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.392267 s ] [ CPU TIME: 18.077686 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.393085 s ] [ CPU TIME: 18.135586 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.434909 s ] [ CPU TIME: 21.097590 s ] <<<<< ..
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AO map initialized : 1019283825
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.047028 GB ] [ VIRT MEM : 5.067822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.451549 s ] [ CPU TIME: 21.880449 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.047028 GB ] [ VIRT MEM : 5.067822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.452423 s ] [ CPU TIME: 21.942335 s ] <<<<< ..
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Providing the AO integrals
Sorting the map
AO integrals provided:
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Size of AO map : 5633.37448883057 MB
Number of AO integrals : 478282218
cpu time : 7578.43018200000 s
wall time : 114.611888885498 s ( x 66.1225485042931 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 5.051048 GB ] [ VIRT MEM : 11.140545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.964030 s ] [ CPU TIME: 7736.640958 s ] <<<<< ..
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Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 5.057434 GB ] [ VIRT MEM : 11.158730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.984115 s ] [ CPU TIME: 7738.081753 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.057434 GB ] [ VIRT MEM : 11.158730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.984609 s ] [ CPU TIME: 7738.117724 s ] <<<<< ..
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* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 5.061401 GB ] [ VIRT MEM : 11.160408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.592162 s ] [ CPU TIME: 7768.436540 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.061401 GB ] [ VIRT MEM : 11.160408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.592522 s ] [ CPU TIME: 7768.463044 s ] <<<<< ..
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* Nuclear repulsion energy 203.8798189745396
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 5.066101 GB ] [ VIRT MEM : 11.160408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.499895 s ] [ CPU TIME: 7905.445325 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 5.067211 GB ] [ VIRT MEM : 11.161465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.509589 s ] [ CPU TIME: 7906.141574 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.164398 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.516871 s ] [ CPU TIME: 7906.664166 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.164398 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.517689 s ] [ CPU TIME: 7906.722337 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.164398 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.518502 s ] [ CPU TIME: 7906.781098 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.068211 GB ] [ VIRT MEM : 11.184914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.518914 s ] [ CPU TIME: 7906.810404 s ] <<<<< ..
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Energy of the guess = -207.129124433699
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==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
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1 -229.7945713789 -22.6654469452 0.3952305151 0.0000000000 1
2 -230.5862277047 -0.7916563258 0.2361342087 0.0000000000 2
3 -230.7715284233 -0.1853007186 0.0389809207 0.0000000000 3
4 -230.7793288423 -0.0078004190 0.0086808963 0.0000000000 4
5 -230.7796953547 -0.0003665124 0.0010829777 0.0000000000 5
6 -230.7797019874 -0.0000066326 0.0004523693 0.0000000000 6
7 -230.7797023470 -0.0000003596 0.0003456573 0.0000000000 7
8 -230.7797024269 -0.0000000799 0.0003205321 0.0000000000 8
9 -230.7797027853 -0.0000003585 0.0003414669 0.5000000000 0
10 -230.7797028671 -0.0000000817 0.0000801771 0.2500000000 1
11 -230.7797029111 -0.0000000440 0.0000539393 0.1250000000 0
12 -230.7797029298 -0.0000000187 0.0000295029 0.0625000000 1
13 -230.7797029356 -0.0000000059 0.0000143004 0.0312500000 0
14 -230.7797029371 -0.0000000015 0.0000072976 0.0156250000 1
15 -230.7797029374 -0.0000000003 0.0000036169 0.0078125000 0
16 -230.7797029375 -0.0000000001 0.0000017613 0.0039062500 1
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 5.086002 GB ] [ VIRT MEM : 11.189697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.469305 s ] [ CPU TIME: 10864.537109 s ] <<<<< ..
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MOs are now **Canonical**
Eigenvalues
-----------
======== ================
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1 -11.2334498544
2 -11.2328717237
3 -11.2328716476
4 -11.2316222580
5 -11.2316221820
6 -11.2310108745
7 -1.1489717318
8 -1.0132543397
9 -1.0132541877
10 -0.8226525965
11 -0.8226525862
12 -0.7084953356
13 -0.6426704965
14 -0.6175802952
15 -0.5865782796
16 -0.5865780733
17 -0.5012976681
18 -0.4932256763
19 -0.4932256368
20 -0.3354346150
21 -0.3354340963
22 0.1289416047
23 0.1289419152
24 0.1461534229
25 0.1700034803
26 0.1700035618
27 0.2016833052
28 0.2016833412
29 0.2221599636
30 0.3313595974
31 0.3602680286
32 0.3602680377
33 0.3942651234
34 0.4176125467
35 0.4199327523
36 0.4199327931
37 0.4313846989
38 0.4744721982
39 0.4744722460
40 0.5092924564
41 0.5217644194
42 0.5217645066
43 0.5544563294
44 0.5736791918
45 0.5736792158
46 0.5903612422
47 0.5903613032
48 0.5955134776
49 0.5955135975
50 0.6247103240
51 0.6421874660
52 0.6421875852
53 0.6428530595
54 0.6435673620
55 0.6685024663
56 0.7030271013
57 0.7274459712
58 0.7274460428
59 0.7501939305
60 0.7501939914
61 0.8444457781
62 0.8607738988
63 0.8607740448
64 0.9070050280
65 0.9070051060
66 0.9539363106
67 0.9591842289
68 0.9591842572
69 1.0017787399
70 1.0097684455
71 1.0320378473
72 1.0320378691
73 1.0840972809
74 1.1232143899
75 1.1322782006
76 1.2140960237
77 1.2196008848
78 1.2196009256
79 1.2296034317
80 1.2296035225
81 1.2956578023
82 1.2956579246
83 1.3137102405
84 1.3137102804
85 1.3143581402
86 1.3799845613
87 1.3799846363
88 1.4827832010
89 1.4945095895
90 1.5108958785
91 1.5108959298
92 1.5114058027
93 1.5114058410
94 1.5134965029
95 1.5134966004
96 1.5937466314
97 1.5937467521
98 1.6068781873
99 1.6068781908
100 1.6189109785
101 1.6189111300
102 1.6237025544
103 1.7325520332
104 1.7325521917
105 1.7419734108
106 1.7689422430
107 1.8120237423
108 1.8926505944
109 2.0907255206
110 2.1879398515
111 2.1879398793
112 2.2251340474
113 2.2956933509
114 2.2956934105
115 2.3340617397
116 2.3558637764
117 2.4444034358
118 2.4444035815
119 2.4661073357
120 2.4769257867
121 2.4769258341
122 2.5395334568
123 2.5395335832
124 2.6056303343
125 2.6633194619
126 2.7422779476
127 2.7422780261
128 2.7751156750
129 2.7751158686
130 2.7988456802
131 2.8471635063
132 2.9103193346
133 2.9103193685
134 2.9354154675
135 2.9518408312
136 2.9518408921
137 2.9912482658
138 3.0074054897
139 3.0074056003
140 3.0301715271
141 3.0301716075
142 3.0642160503
143 3.0642162688
144 3.0836918469
145 3.1079229093
146 3.1649185503
147 3.1649186261
148 3.2285966169
149 3.2286826677
150 3.2286827699
151 3.3015165609
152 3.3015166411
153 3.3240643171
154 3.3240643676
155 3.3434286115
156 3.3794342193
157 3.3794343469
158 3.3856556402
159 3.3856557303
160 3.3894361836
161 3.4112437364
162 3.4112437549
163 3.4299393422
164 3.4427976790
165 3.4427977241
166 3.4542239401
167 3.4578244657
168 3.5056771885
169 3.6139545291
170 3.6139546134
171 3.6186614844
172 3.6630029652
173 3.6699414488
174 3.6699416074
175 3.6913787020
176 3.6913788058
177 3.7126297081
178 3.7126297825
179 3.7147026253
180 3.7147026872
181 3.7773839755
182 3.9102346534
183 3.9102346827
184 3.9191659591
185 3.9258784531
186 4.0614158706
187 4.0662108724
188 4.1052190587
189 4.1052191276
190 4.1119916656
191 4.1119916737
192 4.1182068739
193 4.1295521711
194 4.1393003139
195 4.1393004089
196 4.1399502799
197 4.1741867854
198 4.1741867886
199 4.1842037684
200 4.2103275028
201 4.2103276318
202 4.3327411212
203 4.3327411574
204 4.3790350941
205 4.4210380059
206 4.4314295955
207 4.4314297022
208 4.4683880326
209 4.4683881581
210 4.4929690085
211 4.5010342271
212 4.5148195363
213 4.5421004769
214 4.5421004915
215 4.5786738344
216 4.6696021840
217 4.6696022868
218 4.6776986730
219 4.6776987759
220 4.6813939496
221 4.6813939557
222 4.6876557571
223 4.6876558212
224 4.8898347928
225 4.9028885193
226 4.9028885726
227 5.0012873930
228 5.0682853333
229 5.0692219120
230 5.0692219131
231 5.1142309056
232 5.1142309392
233 5.1269318979
234 5.1269320688
235 5.1801755895
236 5.2731650460
237 5.3284716287
238 5.3790353429
239 5.3834976277
240 5.3834978275
241 5.3882831872
242 5.4281986479
243 5.4281987004
244 5.5410379789
245 5.5410380638
246 5.7460833144
247 5.7460833438
248 5.8263885795
249 6.0814802634
250 6.0814802688
251 6.1055731090
252 6.2798025629
253 6.2798026402
254 6.3781513005
255 6.5298509102
256 6.5298509340
257 6.8710328340
258 7.3493880341
259 9.4661543343
260 13.1055579714
261 13.1055581011
262 13.6327598910
263 13.6327599828
264 16.2678475625
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======== ================
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.. >>>>> [ RES MEM : 5.086624 GB ] [ VIRT MEM : 11.189697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.493027 s ] [ CPU TIME: 10866.241130 s ] <<<<< ..
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* SCF energy -230.7797029374861
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.. >>>>> [ RES MEM : 5.086632 GB ] [ VIRT MEM : 11.189697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.986903 s ] [ CPU TIME: 10894.762006 s ] <<<<< ..
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Wall time: 0:03:02
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