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CBD/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.fci.out

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 09/02/2021 08:52:30
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D2h
Task server running : tcp://172.28.0.188:41279
* mo_num 276
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001715 s ] [ CPU TIME: 0.197241 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003149 s ] [ CPU TIME: 0.279535 s ] <<<<< ..
* N_int 5
MO map initialized: 730632651
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.024750 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014742 s ] [ CPU TIME: 0.959646 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024750 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.016169 s ] [ CPU TIME: 1.043143 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.034496 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.049037 s ] [ CPU TIME: 2.960236 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034554 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052129 s ] [ CPU TIME: 3.142726 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.034584 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065793 s ] [ CPU TIME: 3.870926 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.034702 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072194 s ] [ CPU TIME: 4.154021 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.034969 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076064 s ] [ CPU TIME: 4.379799 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.034969 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076835 s ] [ CPU TIME: 4.427162 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.036446 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.333289 s ] [ CPU TIME: 17.323140 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.036640 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.336276 s ] [ CPU TIME: 17.517050 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.036667 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.339191 s ] [ CPU TIME: 17.704954 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.036671 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.341608 s ] [ CPU TIME: 17.860956 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 -0.782486 -0.672080 0.000000
C 6.000000 0.782486 -0.672080 0.000000
C 6.000000 -0.782486 0.672080 0.000000
C 6.000000 0.782486 0.672080 0.000000
H 1.000000 -1.542278 -1.434041 0.000000
H 1.000000 1.542278 -1.434041 0.000000
H 1.000000 -1.542278 1.434041 0.000000
H 1.000000 1.542278 1.434041 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 7839.16673469543 MB
Number of AO integrals : 649659961
cpu time : 8032.96308100000 s
wall time : 127.777269124985 s ( x 62.8669178486088 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.643608 GB ] [ VIRT MEM : 13.285828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.044777 s ] [ CPU TIME: 8041.348892 s ] <<<<< ..
Buffers : 527.9827 MB / core
16.56250 % in 48.9022970199585 s 4583.86135482788 MB
32.81250 % in 82.4773490428925 s 7343.23896789551 MB
45.31250 % in 143.004670143127 s 7427.48121643066 MB
65.31250 % in 194.898568153381 s 7373.91188049316 MB
90.31250 % in 239.384460210800 s 7380.03925704956 MB
Molecular integrals provided:
Size of MO map 7367.61467361450 MB
Number of MO integrals: 386064644
cpu time : 17273.4562330000 s
wall time : 260.499258041382 s ( x 66.3090419637818 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 15.196438 GB ] [ VIRT MEM : 21.826683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.356397 s ] [ CPU TIME: 25311.017442 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 15.196438 GB ] [ VIRT MEM : 21.826683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.357762 s ] [ CPU TIME: 25311.110589 s ] <<<<< ..
* Number of determinants 5241
* Dimension of the psi arrays 100000
Read psi_coef 5241 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 15.196484 GB ] [ VIRT MEM : 21.826683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.382178 s ] [ CPU TIME: 25312.149837 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 15.196484 GB ] [ VIRT MEM : 21.826683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.382789 s ] [ CPU TIME: 25312.192552 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 15.203976 GB ] [ VIRT MEM : 21.834141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.507938 s ] [ CPU TIME: 25317.438238 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.204048 GB ] [ VIRT MEM : 21.834141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.551915 s ] [ CPU TIME: 25320.437671 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 15.204048 GB ] [ VIRT MEM : 21.834141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.552545 s ] [ CPU TIME: 25320.481735 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 15.204296 GB ] [ VIRT MEM : 21.841599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.554352 s ] [ CPU TIME: 25320.607537 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 15.243248 GB ] [ VIRT MEM : 21.888519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.560488 s ] [ CPU TIME: 25321.016304 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 15.243248 GB ] [ VIRT MEM : 21.888519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.561094 s ] [ CPU TIME: 25321.059281 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 15.243248 GB ] [ VIRT MEM : 21.888519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.562287 s ] [ CPU TIME: 25321.141664 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 15.243248 GB ] [ VIRT MEM : 21.888519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.562906 s ] [ CPU TIME: 25321.184566 s ] <<<<< ..
* Number of unique alpha determinants 2621
* Number of unique beta determinants 2621
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 15.250515 GB ] [ VIRT MEM : 21.912415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.571962 s ] [ CPU TIME: 25321.789816 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 15.250515 GB ] [ VIRT MEM : 21.912415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.573095 s ] [ CPU TIME: 25321.868666 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 15.252468 GB ] [ VIRT MEM : 21.978634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.603517 s ] [ CPU TIME: 25323.961360 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 15.252468 GB ] [ VIRT MEM : 21.978634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.604155 s ] [ CPU TIME: 25324.006121 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 15.253014 GB ] [ VIRT MEM : 21.982544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.616326 s ] [ CPU TIME: 25324.842804 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 15.253014 GB ] [ VIRT MEM : 21.982544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.617787 s ] [ CPU TIME: 25324.942535 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 17.437504 GB ] [ VIRT MEM : 24.171028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.282375 s ] [ CPU TIME: 27577.770436 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.437504 GB ] [ VIRT MEM : 24.171028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.283041 s ] [ CPU TIME: 27577.818009 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.437504 GB ] [ VIRT MEM : 24.171028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.284059 s ] [ CPU TIME: 27577.889375 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 17.437504 GB ] [ VIRT MEM : 24.171028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.284940 s ] [ CPU TIME: 27577.951304 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.437504 GB ] [ VIRT MEM : 24.171028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.285215 s ] [ CPU TIME: 27577.971185 s ] <<<<< ..
* Nuclear repulsion energy 98.83857163661575
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 17.437504 GB ] [ VIRT MEM : 24.171028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.285870 s ] [ CPU TIME: 27578.016925 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.296844 s ] [ CPU TIME: 27578.791606 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.297473 s ] [ CPU TIME: 27578.835443 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 2621
.. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.299246 s ] [ CPU TIME: 27578.953281 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.300165 s ] [ CPU TIME: 27579.017695 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.301381 s ] [ CPU TIME: 27579.102897 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.302233 s ] [ CPU TIME: 27579.163162 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.303190 s ] [ CPU TIME: 27579.230355 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.303789 s ] [ CPU TIME: 27579.272508 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.304069 s ] [ CPU TIME: 27579.292856 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 5241
* Number of threads for diagonalization 72
* Memory(Gb) 0.1903770118951797E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6969169887 0.000000 0.187E-21 -153.5984967782 0.000000 0.737E-10
2 -153.6969169887 0.000000 0.187E-21 -153.5984967782 0.000000 0.229E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 17.452187 GB ] [ VIRT MEM : 24.189251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 421.136637 s ] [ CPU TIME: 27638.253337 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.452187 GB ] [ VIRT MEM : 24.189251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 421.137743 s ] [ CPU TIME: 27638.331326 s ] <<<<< ..
* Energy of state 1 -153.6969169887089
* S^2 of state 1 0.2812566499419035E-25
* Energy of state 2 -153.5984967781792
* S^2 of state 2 0.1253823827032868E-09
* Saved determinants 5241
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 17.454063 GB ] [ VIRT MEM : 24.189331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.781169 s ] [ CPU TIME: 27673.513677 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.442491
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 17.454063 GB ] [ VIRT MEM : 24.189331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.782048 s ] [ CPU TIME: 27673.575934 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 17.454063 GB ] [ VIRT MEM : 24.189354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.785301 s ] [ CPU TIME: 27673.805989 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.454063 GB ] [ VIRT MEM : 24.189354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.786106 s ] [ CPU TIME: 27673.862664 s ] <<<<< ..
* Number of generators 774
.. >>>>> [ RES MEM : 17.454063 GB ] [ VIRT MEM : 24.189354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.786384 s ] [ CPU TIME: 27673.882834 s ] <<<<< ..
* Number of selectors 774
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6969169887089
* PT2 Energy denominator -153.5984967781792
.. >>>>> [ RES MEM : 17.463131 GB ] [ VIRT MEM : 24.207130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.802484 s ] [ CPU TIME: 27675.019618 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 17.463131 GB ] [ VIRT MEM : 24.207130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.802765 s ] [ CPU TIME: 27675.040743 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 1
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2079016390070319
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 272
Active MOs:
5 6 7 8 9 10
11 12 13 14 15 16
17 18 19 20 21 22
23 24 25 26 27 28
29 30 31 32 33 34
35 36 37 38 39 40
41 42 43 44 45 46
47 48 49 50 51 52
53 54 55 56 57 58
59 60 61 62 63 64
65 66 67 68 69 70
71 72 73 74 75 76
77 78 79 80 81 82
83 84 85 86 87 88
89 90 91 92 93 94
95 96 97 98 99 100
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128 129 130
131 132 133 134 135 136
137 138 139 140 141 142
143 144 145 146 147 148
149 150 151 152 153 154
155 156 157 158 159 160
161 162 163 164 165 166
167 168 169 170 171 172
173 174 175 176 177 178
179 180 181 182 183 184
185 186 187 188 189 190
191 192 193 194 195 196
197 198 199 200 201 202
203 204 205 206 207 208
209 210 211 212 213 214
215 216 217 218 219 220
221 222 223 224 225 226
227 228 229 230 231 232
233 234 235 236 237 238
239 240 241 242 243 244
245 246 247 248 249 250
251 252 253 254 255 256
257 258 259 260 261 262
263 264 265 266 267 268
269 270 271 272 273 274
275 276
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 17.468979 GB ] [ VIRT MEM : 24.219677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.866792 s ] [ CPU TIME: 27678.806653 s ] <<<<< ..
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 17.472202 GB ] [ VIRT MEM : 24.221928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 431.737240 s ] [ CPU TIME: 28243.882362 s ] <<<<< ..
* Number of generators 777
.. >>>>> [ RES MEM : 17.472202 GB ] [ VIRT MEM : 24.221928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 431.737556 s ] [ CPU TIME: 28243.905153 s ] <<<<< ..
* Number of selectors 777
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 777
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2079400002583861
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1494914542 0.204 2.0805897504 0.2135692036 81.4335
6 -154.2311786818 0.923E-01 2.2585164780 0.2539163070 91.5034
388 -154.2963250988 0.415E-02 2.4172647160 0.2831288914 92.5766
395 -154.2972800805 0.409E-02 2.4188496306 0.2838157098 93.5844
397 -154.2968934096 0.409E-02 2.4181026413 0.2835494296 94.6271
412 -154.2971747104 0.401E-02 2.4189792764 0.2837278785 95.8915
420 -154.2972166192 0.398E-02 2.4189031324 0.2837860182 97.6578
446 -154.2977470617 0.380E-02 2.4192784893 0.2841555727 99.4464
452 -154.2979477544 0.375E-02 2.4195063395 0.2842897475 100.5854
459 -154.2976835117 0.373E-02 2.4190125722 0.2841107496 101.8764
465 -154.2973087246 0.371E-02 2.4182321802 0.2838591698 102.9431
467 -154.2969989982 0.371E-02 2.4176366009 0.2836433387 104.2338
487 -154.2968840904 0.363E-02 2.4170965066 0.2835912551 105.3247
495 -154.2973344354 0.358E-02 2.4177704601 0.2839057741 106.5756
519 -154.2969280562 0.348E-02 2.4175712560 0.2835546176 107.9086
521 -154.2970348551 0.347E-02 2.4177295136 0.2836294641 109.9274
543 -154.2967270917 0.345E-02 2.4180749749 0.2832934674 111.4437
545 -154.2968299250 0.344E-02 2.4182244149 0.2833659762 113.1216
577 -154.2963948059 0.337E-02 2.4171941365 0.2831412478 114.1787
584 -154.2963319766 0.334E-02 2.4169627911 0.2830964377 115.1956
595 -154.2965819194 0.330E-02 2.4172451054 0.2832757648 116.8308
609 -154.2964660707 0.326E-02 2.4168428063 0.2832097375 117.9367
621 -154.2964560932 0.322E-02 2.4166571049 0.2832137130 119.6739
651 -154.2962334506 0.313E-02 2.4168546622 0.2828909323 120.7151
661 -154.2964708694 0.310E-02 2.4171485900 0.2830651609 121.8752
672 -154.2966898994 0.306E-02 2.4173955145 0.2832244521 123.1721
678 -154.2968542532 0.305E-02 2.4176276610 0.2833501918 124.3986
690 -154.2964481425 0.303E-02 2.4170225125 0.2830578519 125.4279
715 -154.2964460951 0.296E-02 2.4167066060 0.2830749497 126.8856
735 -154.2967032185 0.293E-02 2.4179255316 0.2831286130 128.3745
756 -154.2965767360 0.290E-02 2.4175638893 0.2830817750 129.5063
774 -154.2935615330 0.00 2.4119409626 0.2809247772 130.3688
========== ================= =========== =============== =============== =================
n_d = 7411
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.442491
.. >>>>> [ RES MEM : 17.775139 GB ] [ VIRT MEM : 24.502167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 562.148311 s ] [ CPU TIME: 37588.358832 s ] <<<<< ..
* Number of generators 774
.. >>>>> [ RES MEM : 17.775139 GB ] [ VIRT MEM : 24.502167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 562.148619 s ] [ CPU TIME: 37588.381379 s ] <<<<< ..
* Number of selectors 774
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.051625 0.9509097
# Total weight 1.051625 2.322588
* Correlation ratio 0.2134980444063716E-10
Summary at N_det = 5241
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.69691699 -153.59849678
# Excit. (au) 0.00000000 0.09842021
# Excit. (eV) 0.00000000 2.67815139
# PT2 -0.74018716 ************** -0.69506475 0.00000000
# rPT2 -0.55645824 ************** -0.54262730 0.00000000
#
# E+PT2 -154.43710415 ************** -154.29356153 0.00000000
# E+rPT2 -154.25337523 ************** -154.14112408 0.00000000
# Excit. (au) 0.00000000 ************** 0.14354262 **************
# Excit. (eV) 0.00000000 ************** 3.90599511 **************
# ============ ============================= =============================
N_det = 5241
N_states = 2
N_sop = 2621
* State 1
< S^2 > = 2.812566499419035E-026
E = -153.696916988709
Variance = 2.44761685272138
PT norm = 0.574609073257154
PT2 = -0.740187162225867
rPT2 = -0.556458237108831
E+PT2 = -154.437104150935 +/- 3.402823466385289E+038
E+rPT2 = -154.253375225818 +/- 2.558176153181525E+038
* State 2
< S^2 > = 1.253823827032868E-010
E = -153.598496778179
Variance = 2.41194096258048
PT norm = 0.530023374180253
PT2 = -0.695064754836441
rPT2 = -0.542627301165998
E+PT2 = -154.293561533016 +/- 0.000000000000000E+000
E+rPT2 = -154.141124079345 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 9.842021052969585E-002 2.67815138624459
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.143542617919122 3.90599511112896
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.112251146472545 3.05451047010598
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 17.775139 GB ] [ VIRT MEM : 24.502167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 562.152669 s ] [ CPU TIME: 37588.667237 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 98.8385716366158
Ven = -555.304414906277
Vee = 149.356457059191
Vecp = 0.000000000000000E+000
T = 153.412469221761
State 2
---------
Vnn = 98.8385716366158
Ven = -554.390263446797
Vee = 148.683061221088
Vecp = 0.000000000000000E+000
T = 153.270133810914
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 17.859619 GB ] [ VIRT MEM : 24.584385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 562.208952 s ] [ CPU TIME: 37592.544165 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 17.859619 GB ] [ VIRT MEM : 24.584385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 562.211811 s ] [ CPU TIME: 37592.734413 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 17.859619 GB ] [ VIRT MEM : 24.584385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 562.222652 s ] [ CPU TIME: 37593.485094 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 17.859619 GB ] [ VIRT MEM : 24.584385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 564.086104 s ] [ CPU TIME: 37616.287810 s ] <<<<< ..
* Number of unique alpha determinants 3954
* Number of unique beta determinants 3954
.. >>>>> [ RES MEM : 17.786961 GB ] [ VIRT MEM : 24.506649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 564.517971 s ] [ CPU TIME: 37647.296077 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 12653
* Number of threads for diagonalization 72
* Memory(Gb) 0.3495064005255699E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6969321571 0.000009 0.106E+00 -153.5984989319 0.000001 0.764E-01
2 -153.8043789159 0.000120 0.409E-02 -153.6919739220 0.000046 0.217E-01
3 -153.8092739039 0.000041 0.227E-03 -153.6968118206 0.000006 0.856E-03
4 -153.8095581593 0.000008 0.187E-04 -153.6974096564 0.000001 0.241E-04
5 -153.8095766000 0.000001 0.246E-05 -153.6974311940 0.000000 0.133E-05
6 -153.8095794308 0.000000 0.290E-06 -153.6974324452 0.000000 0.834E-07
7 -153.8095797554 0.000000 0.128E-07 -153.6974325108 0.000000 0.677E-08
8 -153.8095797702 0.000000 0.450E-09 -153.6974325142 0.000000 0.111E-08
9 -153.8095797707 0.000000 0.400E-10 -153.6974325144 0.000000 0.999E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 17.799202 GB ] [ VIRT MEM : 24.523510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 568.252864 s ] [ CPU TIME: 37915.526873 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.793678 GB ] [ VIRT MEM : 24.515011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 568.254030 s ] [ CPU TIME: 37915.611361 s ] <<<<< ..
* Energy of state 1 -153.8095797707076
* S^2 of state 1 0.5817073018962560E-10
* Energy of state 2 -153.6974325143924
* S^2 of state 2 0.2362810317529697E-09
* Saved determinants 12653
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.051625 0.9509097
# Total weight 1.051625 2.055804
.. >>>>> [ RES MEM : 17.791710 GB ] [ VIRT MEM : 24.512299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 568.906885 s ] [ CPU TIME: 37943.529718 s ] <<<<< ..
* Number of generators 8890
.. >>>>> [ RES MEM : 17.791710 GB ] [ VIRT MEM : 24.512299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 568.907195 s ] [ CPU TIME: 37943.552532 s ] <<<<< ..
* Number of selectors 8890
* Number of comb teeth 50
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8095797707076
* PT2 Energy denominator -153.6974325143924
.. >>>>> [ RES MEM : 17.800045 GB ] [ VIRT MEM : 24.520641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 568.932103 s ] [ CPU TIME: 37945.316008 s ] <<<<< ..
* Number of generators 2830
.. >>>>> [ RES MEM : 17.800045 GB ] [ VIRT MEM : 24.520641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 568.932392 s ] [ CPU TIME: 37945.337134 s ] <<<<< ..
* Number of selectors 2830
* Number of comb teeth 42
* pt2_n_tasks_max 1
* Number of tasks 2830
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3864279989153147
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3758412666 0.117E-03 2.2289506757 0.1874742831 732.8628
1223 -154.3760958996 0.00 2.2303373984 0.1875314634 732.8933
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 17.909176 GB ] [ VIRT MEM : 24.562214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1301.888442 s ] [ CPU TIME: 90501.512070 s ] <<<<< ..
* Number of generators 6069
.. >>>>> [ RES MEM : 17.909176 GB ] [ VIRT MEM : 24.562214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1301.888745 s ] [ CPU TIME: 90501.535124 s ] <<<<< ..
* Number of selectors 6069
* Number of comb teeth 60
* pt2_n_tasks_max 1
* Number of tasks 6069
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3865886540338397
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2463033069 0.134E-02 2.2019634304 0.1776481236 264.6482
37 -154.2465758933 0.112E-03 2.2034255211 0.1777065281 267.7610
40 -154.2466176400 0.105E-03 2.2035762407 0.1777190599 271.7149
42 -154.2465855541 0.103E-03 2.2034494614 0.1777102262 280.7808
========== ================= =========== =============== =============== =================
n_d = 17894
Using pt2-matching weight in selection
# PT2 weight 1.051625 0.9509097
# Total weight 1.051625 2.055804
.. >>>>> [ RES MEM : 18.110802 GB ] [ VIRT MEM : 24.758564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1582.733945 s ] [ CPU TIME: 110628.591000 s ] <<<<< ..
* Number of generators 8890
.. >>>>> [ RES MEM : 18.110802 GB ] [ VIRT MEM : 24.758564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1582.734245 s ] [ CPU TIME: 110628.613138 s ] <<<<< ..
* Number of selectors 8890
* Number of comb teeth 50
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.100739 0.9084808
# Total weight 1.100739 1.964075
* Correlation ratio 0.1910457135003862
Summary at N_det = 12653
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.80957977 -153.69743251
# Excit. (au) 0.00000000 0.11214726
# Excit. (eV) 0.00000000 3.05168347
# PT2 -0.56651613 0.00000000 -0.54915304 0.00010317
# rPT2 -0.47705357 0.00000000 -0.46628876 0.00008760
#
# E+PT2 -154.37609590 0.00000000 -154.24658555 0.00010317
# E+rPT2 -154.28663334 0.00000000 -154.16372127 0.00008760
# Excit. (au) 0.00000000 0.00000000 0.12951035 0.00010317
# Excit. (eV) 0.00000000 0.00000000 3.52415738 0.00280735
# ============ ============================= =============================
N_det = 12653
N_states = 2
N_sop = 3983
* State 1
< S^2 > = 5.817073018962560E-011
E = -153.809579770708
Variance = 2.23033739835857
PT norm = 0.433049031125628
PT2 = -0.566516128918002
rPT2 = -0.477053574071758
E+PT2 = -154.376095899626 +/- 0.000000000000000E+000
E+rPT2 = -154.286633344779 +/- 0.000000000000000E+000
* State 2
< S^2 > = 2.362810317529697E-010
E = -153.697432514392
Variance = 2.20344946135014
PT norm = 0.421556907460595
PT2 = -0.549153039709781
rPT2 = -0.466288758881498
E+PT2 = -154.246585554102 +/- 1.031682484605166E-004
E+rPT2 = -154.163721273274 +/- 8.760070700155942E-005
-----
Variational Energy difference (au | eV)
Delta E = 0.112147256315211 3.05168347382764
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.129510345523431 3.52415738119094
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.122912071505482 3.34460912974048
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.452562398247
Vee = 149.217843095168
Vecp = 0.000000000000000E+000
T = 153.586567895755
State 2
---------
Vnn = 98.8385716366158
Ven = -554.245873384900
Vee = 148.363387854401
Vecp = 0.000000000000000E+000
T = 153.346481379491
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5565 -154.48644409
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.5426 -154.30174876 0.18469532 5.02581762
=========== =================== =================== ===================
* Number of unique alpha determinants 7068
* Number of unique beta determinants 7068
.. >>>>> [ RES MEM : 18.197781 GB ] [ VIRT MEM : 24.838207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1583.750984 s ] [ CPU TIME: 110700.280338 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 30566
* Number of threads for diagonalization 72
* Memory(Gb) 0.7291759923100471E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8095903522 0.000008 0.352E-01 -153.6974326656 0.000000 0.288E-01
2 -153.8776553202 0.000007 0.199E-02 -153.7522555094 0.000010 0.401E-02
3 -153.8786583458 0.000001 0.169E-03 -153.7533610966 0.000001 0.315E-03
4 -153.8787647758 0.000000 0.422E-05 -153.7536050366 0.000000 0.331E-04
5 -153.8787704758 0.000000 0.260E-06 -153.7536339585 0.000000 0.905E-06
6 -153.8787708704 0.000000 0.267E-07 -153.7536352333 0.000000 0.386E-07
7 -153.8787709108 0.000000 0.241E-08 -153.7536352866 0.000000 0.175E-08
8 -153.8787709139 0.000000 0.121E-09 -153.7536352888 0.000000 0.101E-09
9 -153.8787709141 0.000000 0.579E-11 -153.7536352889 0.000000 0.651E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 18.246719 GB ] [ VIRT MEM : 24.874329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1592.017052 s ] [ CPU TIME: 111285.455587 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.233074 GB ] [ VIRT MEM : 24.853813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1592.019148 s ] [ CPU TIME: 111285.606592 s ] <<<<< ..
* Energy of state 1 -153.8787709140609
* S^2 of state 1 0.2151621218074705E-10
* Energy of state 2 -153.7536352889122
* S^2 of state 2 0.3761828501050980E-11
* Saved determinants 30566
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.100739 0.9084808
# Total weight 1.100739 1.906813
.. >>>>> [ RES MEM : 18.230026 GB ] [ VIRT MEM : 24.844772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1593.250039 s ] [ CPU TIME: 111338.838340 s ] <<<<< ..
* Number of generators 26679
.. >>>>> [ RES MEM : 18.230026 GB ] [ VIRT MEM : 24.844772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1593.250389 s ] [ CPU TIME: 111338.864195 s ] <<<<< ..
* Number of selectors 26679
* Number of comb teeth 79
* pt2_n_tasks_max 3
* PT2 Energy denominator -153.8787709140609
* PT2 Energy denominator -153.7536352889122
.. >>>>> [ RES MEM : 18.245636 GB ] [ VIRT MEM : 24.859329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1593.287387 s ] [ CPU TIME: 111341.518914 s ] <<<<< ..
* Number of generators 8517
.. >>>>> [ RES MEM : 18.245636 GB ] [ VIRT MEM : 24.859329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1593.287700 s ] [ CPU TIME: 111341.541971 s ] <<<<< ..
* Number of selectors 8517
* Number of comb teeth 70
* pt2_n_tasks_max 1
* Number of tasks 8517
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8178228534385562
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3599594337 0.969E-03 2.0666580323 0.1423947202 1101.1145
1124 -154.3600452592 0.140E-05 2.0664844345 0.1424224318 1103.9968
1129 -154.3600453620 0.139E-05 2.0664849865 0.1424224509 1106.3877
1162 -154.3600451873 0.139E-05 2.0664835741 0.1424224379 1110.6864
1191 -154.3600452409 0.137E-05 2.0664829690 0.1424224715 1111.8709
1205 -154.3600454010 0.136E-05 2.0664837781 0.1424225021 1116.0145
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 18.611671 GB ] [ VIRT MEM : 25.026611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2709.430894 s ] [ CPU TIME: 191294.037918 s ] <<<<< ..
* Number of generators 18194
.. >>>>> [ RES MEM : 18.611671 GB ] [ VIRT MEM : 25.026611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2709.431223 s ] [ CPU TIME: 191294.062160 s ] <<<<< ..
* Number of selectors 18194
* Number of comb teeth 84
* pt2_n_tasks_max 2
* Number of tasks 18482
* Number of fragmented tasks 288
* Number of threads for PT2 72
* Memory (Gb) 0.8183400570601225
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2343690223 0.527E-03 2.0713906928 0.1411004537 313.3924
12 -154.2341459023 0.446E-03 2.0696916448 0.1410638254 336.9491
18 -154.2340257218 0.319E-03 2.0695320501 0.1410107915 388.9801
========== ================= =========== =============== =============== =================
n_d = 43226
Using pt2-matching weight in selection
# PT2 weight 1.100739 0.9084808
# Total weight 1.100739 1.906813
.. >>>>> [ RES MEM : 18.981667 GB ] [ VIRT MEM : 25.395401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3098.658666 s ] [ CPU TIME: 219218.276264 s ] <<<<< ..
* Number of generators 26679
.. >>>>> [ RES MEM : 18.981667 GB ] [ VIRT MEM : 25.395401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3098.664631 s ] [ CPU TIME: 219218.699286 s ] <<<<< ..
* Number of selectors 26679
* Number of comb teeth 79
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.102606 0.9069425
# Total weight 1.102606 1.903584
* Correlation ratio 0.3015174078208249
Summary at N_det = 30566
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.87877091 -153.75363529
# Excit. (au) 0.00000000 0.12513563
# Excit. (eV) 0.00000000 3.40511513
# PT2 -0.48127423 0.00000136 -0.48025538 0.00029704
# rPT2 -0.42127518 0.00000119 -0.42091839 0.00026034
#
# E+PT2 -154.36004514 0.00000136 -154.23389067 0.00029704
# E+rPT2 -154.30004610 0.00000119 -154.17455368 0.00026034
# Excit. (au) 0.00000000 0.00000192 0.12615447 0.00029704
# Excit. (eV) 0.00000000 0.00005234 3.43283937 0.00808283
# ============ ============================= =============================
N_det = 30566
N_states = 2
N_sop = 6622
* State 1
< S^2 > = 2.151621218074705E-011
E = -153.878770914061
Variance = 2.06648255194537
PT norm = 0.377388987162469
PT2 = -0.481274225797974
rPT2 = -0.421275183095149
E+PT2 = -154.360045139859 +/- 1.360081501364342E-006
E+rPT2 = -154.300046097156 +/- 1.190524139458290E-006
* State 2
< S^2 > = 3.761828501050980E-012
E = -153.753635288912
Variance = 2.06901154884041
PT norm = 0.375460117796315
PT2 = -0.480255379175489
rPT2 = -0.420918387754770
E+PT2 = -154.233890668088 +/- 2.970351958646907E-004
E+rPT2 = -154.174553676667 +/- 2.603356072022297E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.125135625148630 3.40511512987741
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.126154471771115 3.43283936943851
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.125492420489024 3.41482402940465
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.426012034018
Vee = 149.072324326297
Vecp = 0.000000000000000E+000
T = 153.636345157044
State 2
---------
Vnn = 98.8385716366158
Ven = -554.138384569633
Vee = 148.145965337427
Vecp = 0.000000000000000E+000
T = 153.400212306678
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4771 -154.40134805
-0.5565 -154.44985417
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4663 -154.27505005 0.12629800 3.43674486
-0.5426 -154.29176931 0.15808486 4.30170984
=========== =================== =================== ===================
* Number of unique alpha determinants 13917
* Number of unique beta determinants 13917
.. >>>>> [ RES MEM : 19.072327 GB ] [ VIRT MEM : 25.488945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3101.424003 s ] [ CPU TIME: 219366.100570 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 73802
* Number of threads for diagonalization 72
* Memory(Gb) 0.1615126058459282
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8787714170 0.000000 0.320E-01 -153.7536426277 0.000005 0.242E-01
2 -153.9544905250 0.000004 0.251E-02 -153.8112331255 0.000005 0.290E-02
3 -153.9556539624 0.000001 0.163E-03 -153.8121924348 0.000001 0.238E-03
4 -153.9558223817 0.000000 0.684E-05 -153.8124121766 0.000000 0.177E-04
5 -153.9558336650 0.000000 0.393E-06 -153.8124356323 0.000000 0.538E-06
6 -153.9558343553 0.000000 0.348E-07 -153.8124364846 0.000000 0.250E-07
7 -153.9558344137 0.000000 0.257E-08 -153.8124365212 0.000000 0.174E-08
8 -153.9558344180 0.000000 0.118E-09 -153.8124365230 0.000000 0.122E-09
9 -153.9558344182 0.000000 0.518E-11 -153.8124365232 0.000000 0.685E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 19.165874 GB ] [ VIRT MEM : 25.599762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3124.740275 s ] [ CPU TIME: 220604.985857 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.133007 GB ] [ VIRT MEM : 25.549950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3124.744682 s ] [ CPU TIME: 220605.289744 s ] <<<<< ..
* Energy of state 1 -153.9558344181667
* S^2 of state 1 0.2292828787962025E-10
* Energy of state 2 -153.8124365231649
* S^2 of state 2 0.5588693323469144E-11
* Saved determinants 73802
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.102606 0.9069425
# Total weight 1.102606 1.869839
.. >>>>> [ RES MEM : 19.097744 GB ] [ VIRT MEM : 25.510117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3128.464030 s ] [ CPU TIME: 220690.034725 s ] <<<<< ..
* Number of generators 69505
.. >>>>> [ RES MEM : 19.097744 GB ] [ VIRT MEM : 25.510117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3128.464494 s ] [ CPU TIME: 220690.068462 s ] <<<<< ..
* Number of selectors 69505
* Number of comb teeth 99
* pt2_n_tasks_max 7
* PT2 Energy denominator -153.9558344181667
* PT2 Energy denominator -153.8124365231649
.. >>>>> [ RES MEM : 19.141094 GB ] [ VIRT MEM : 25.549038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3128.541381 s ] [ CPU TIME: 220695.589741 s ] <<<<< ..
* Number of generators 23466
.. >>>>> [ RES MEM : 19.141094 GB ] [ VIRT MEM : 25.549038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3128.541746 s ] [ CPU TIME: 220695.616416 s ] <<<<< ..
* Number of selectors 23466
* Number of comb teeth 95
* pt2_n_tasks_max 3
* Number of tasks 24366
* Number of fragmented tasks 450
* Number of threads for PT2 72
* Memory (Gb) 1.859202607795596
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3517732618 0.490E-03 1.8598861563 0.1047862424 651.1221
32 -154.3519875367 0.155E-03 1.8605393045 0.1048628814 683.8220
39 -154.3518921908 0.156E-03 1.8599081021 0.1048482983 690.1191
40 -154.3518847633 0.152E-03 1.8599054557 0.1048456498 735.1394
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 20.591682 GB ] [ VIRT MEM : 26.656017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3863.933986 s ] [ CPU TIME: 273458.627541 s ] <<<<< ..
* Number of generators 46142
.. >>>>> [ RES MEM : 20.591682 GB ] [ VIRT MEM : 26.656017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3863.934378 s ] [ CPU TIME: 273458.655940 s ] <<<<< ..
* Number of selectors 46142
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 55011
* Number of fragmented tasks 7537
* Number of threads for PT2 72
* Memory (Gb) 1.860400551334023
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2278786937 0.156E-02 1.9148166397 0.1121208831 296.0919
5 -154.2274738338 0.962E-03 1.9116785797 0.1120621579 322.2488
6 -154.2277624076 0.792E-03 1.9144285412 0.1120606924 336.8128
7 -154.2275591230 0.634E-03 1.9136465324 0.1120040849 371.7505
8 -154.2276938313 0.563E-03 1.9140372461 0.1120370200 459.6855
========== ================= =========== =============== =============== =================
n_d = 104371
Using pt2-matching weight in selection
# PT2 weight 1.102606 0.9069425
# Total weight 1.102606 1.869839
.. >>>>> [ RES MEM : 20.286480 GB ] [ VIRT MEM : 26.329342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4324.179501 s ] [ CPU TIME: 306454.283604 s ] <<<<< ..
* Number of generators 69505
.. >>>>> [ RES MEM : 20.286480 GB ] [ VIRT MEM : 26.329342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4324.179960 s ] [ CPU TIME: 306454.318051 s ] <<<<< ..
* Number of selectors 69505
* Number of comb teeth 99
* pt2_n_tasks_max 7
Using pt2-matching weight in selection
# PT2 weight 0.9661976 1.034985
# Total weight 0.9661976 2.133823
* Correlation ratio 0.4193781927474131
Summary at N_det = 73802
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.95583442 -153.81243652
# Excit. (au) 0.00000000 0.14339790
# Excit. (eV) 0.00000000 3.90205700
# PT2 -0.39605035 0.00015189 -0.41525731 0.00056345
# rPT2 -0.35846667 0.00013748 -0.37342040 0.00050668
#
# E+PT2 -154.35188476 0.00015189 -154.22769383 0.00056345
# E+rPT2 -154.31430109 0.00013748 -154.18585692 0.00050668
# Excit. (au) 0.00000000 0.00021481 0.12419093 0.00058357
# Excit. (eV) 0.00000000 0.00584531 3.37940871 0.01587965
# ============ ============================= =============================
N_det = 73802
N_states = 2
N_sop = 12480
* State 1
< S^2 > = 2.292828787962025E-011
E = -153.955834418167
Variance = 1.85990545567016
PT norm = 0.323798779740983
PT2 = -0.396050345157365
rPT2 = -0.358466673822511
E+PT2 = -154.351884763324 +/- 1.518944325892105E-004
E+rPT2 = -154.314301091989 +/- 1.374802286834954E-004
* State 2
< S^2 > = 5.588693323469144E-012
E = -153.812436523165
Variance = 1.91403724605251
PT norm = 0.334719315185359
PT2 = -0.415257308169528
rPT2 = -0.373420399426229
E+PT2 = -154.227693831334 +/- 5.634516238487380E-004
E+rPT2 = -154.185856922591 +/- 5.066842323917778E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.143397895001783 3.90205699842216
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.124190931989621 3.37940870962328
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.128444169398051 3.49514523975372
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.453400879363
Vee = 148.962011456025
Vecp = 0.000000000000000E+000
T = 153.696983368555
State 2
---------
Vnn = 98.8385716366158
Ven = -554.023648651469
Vee = 147.923366259497
Vecp = 0.000000000000000E+000
T = 153.449274232192
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4213 -154.39565855
-0.4771 -154.39801302
-0.5565 -154.42707923
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4209 -154.27472095 0.12093760 3.29088093
-0.4663 -154.27486838 0.12314464 3.35093770
-0.5426 -154.28549735 0.14158187 3.85264050
=========== =================== =================== ===================
* Number of unique beta determinants 29873
* Number of unique alpha determinants 29873
.. >>>>> [ RES MEM : 20.343143 GB ] [ VIRT MEM : 26.409763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4331.948542 s ] [ CPU TIME: 306975.631809 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 178192
* Number of threads for diagonalization 72
* Memory(Gb) 0.3727698698639870
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9558345655 0.000000 0.268E-01 -153.8124390520 0.000002 0.247E-01
2 -154.0334003680 0.000002 0.179E-02 -153.8820981465 0.000004 0.223E-02
3 -154.0343508056 0.000000 0.115E-03 -153.8830491943 0.000001 0.187E-03
4 -154.0344949154 0.000000 0.479E-05 -153.8832447301 0.000000 0.112E-04
5 -154.0345040215 0.000000 0.222E-06 -153.8832635778 0.000000 0.424E-06
6 -154.0345044583 0.000000 0.153E-07 -153.8832642655 0.000000 0.234E-07
7 -154.0345044862 0.000000 0.108E-08 -153.8832642992 0.000000 0.120E-08
8 -154.0345044882 0.000000 0.618E-10 -153.8832643010 0.000000 0.582E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 20.575699 GB ] [ VIRT MEM : 26.740318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4383.632646 s ] [ CPU TIME: 310680.454745 s ] <<<<< ..
.. >>>>> [ RES MEM : 20.504002 GB ] [ VIRT MEM : 26.620193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4383.642402 s ] [ CPU TIME: 310681.156339 s ] <<<<< ..
* Energy of state 1 -154.0345044882134
* S^2 of state 1 0.5419376731935773E-10
* Energy of state 2 -153.8832643010345
* S^2 of state 2 0.5938219543291176E-11
* Saved determinants 178192
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9661976 1.034985
# Total weight 0.9661976 2.113315
.. >>>>> [ RES MEM : 20.393375 GB ] [ VIRT MEM : 26.508080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4390.036613 s ] [ CPU TIME: 310819.215300 s ] <<<<< ..
* Number of generators 172584
.. >>>>> [ RES MEM : 20.393375 GB ] [ VIRT MEM : 26.508080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4390.037304 s ] [ CPU TIME: 310819.259098 s ] <<<<< ..
* Number of selectors 172584
* Number of comb teeth 100
* pt2_n_tasks_max 18
* PT2 Energy denominator -154.0345044882134
* PT2 Energy denominator -153.8832643010345
.. >>>>> [ RES MEM : 20.517220 GB ] [ VIRT MEM : 26.632687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4390.247546 s ] [ CPU TIME: 310833.249278 s ] <<<<< ..
* Number of generators 55812
.. >>>>> [ RES MEM : 20.517220 GB ] [ VIRT MEM : 26.632687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4390.247960 s ] [ CPU TIME: 310833.278039 s ] <<<<< ..
* Number of selectors 55812
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 71622
* Number of fragmented tasks 12594
* Number of threads for PT2 72
* Memory (Gb) 4.373276908844709
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3512207223 0.202E-02 1.6200380515 0.0756785595 695.4248
15 -154.3505846085 0.657E-03 1.6195733282 0.0753924222 752.5797
23 -154.3508278535 0.446E-03 1.6205810312 0.0754498738 765.2808
24 -154.3507332629 0.437E-03 1.6199530351 0.0754322785 770.0739
25 -154.3506873102 0.422E-03 1.6196422957 0.0754225091 787.6768
26 -154.3505632512 0.405E-03 1.6188909010 0.0753997275 829.3222
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 22.258820 GB ] [ VIRT MEM : 27.514862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5247.559853 s ] [ CPU TIME: 372328.902504 s ] <<<<< ..
* Number of generators 117089
.. >>>>> [ RES MEM : 22.258820 GB ] [ VIRT MEM : 27.514862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5247.560429 s ] [ CPU TIME: 372328.943151 s ] <<<<< ..
* Number of selectors 117089
* Number of comb teeth 100
* pt2_n_tasks_max 12
* Number of tasks 154873
* Number of fragmented tasks 15922
* Number of threads for PT2 72
* Memory (Gb) 4.376536559425294
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2240546145 0.149E-02 1.6971790157 0.0837539658 363.2505
4 -154.2244167917 0.114E-02 1.6976380220 0.0839197941 434.8253
5 -154.2245192446 0.830E-03 1.6968065797 0.0839932420 514.2912
6 -154.2239612140 0.841E-03 1.6933828539 0.0839052807 571.4362
8 -154.2237775277 0.667E-03 1.6933717755 0.0838192768 698.0362
9 -154.2236990202 0.564E-03 1.6931412532 0.0838012368 718.7491
12 -154.2234253745 0.450E-03 1.6922060759 0.0837175519 740.9006
13 -154.2233389620 0.422E-03 1.6920381315 0.0836870412 822.6046
14 -154.2230432893 0.493E-03 1.6909518844 0.0836009222 852.4040
========== ================= =========== =============== =============== =================
n_d = 252001
Using pt2-matching weight in selection
# PT2 weight 0.9661976 1.034985
# Total weight 0.9661976 2.113315
.. >>>>> [ RES MEM : 24.796860 GB ] [ VIRT MEM : 29.998093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6100.910169 s ] [ CPU TIME: 433530.319230 s ] <<<<< ..
* Number of generators 172584
.. >>>>> [ RES MEM : 24.796860 GB ] [ VIRT MEM : 29.998093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6100.910884 s ] [ CPU TIME: 433530.370524 s ] <<<<< ..
* Number of selectors 172584
* Number of comb teeth 100
* pt2_n_tasks_max 18
Using pt2-matching weight in selection
# PT2 weight 0.8109677 1.233095
# Total weight 0.8109677 2.517831
* Correlation ratio 0.5345919036112934
Summary at N_det = 178192
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.03450449 -153.88326430
# Excit. (au) 0.00000000 0.15124019
# Excit. (eV) 0.00000000 4.11545672
# PT2 -0.31605876 0.00040462 -0.33977899 0.00049321
# rPT2 -0.29389887 0.00037626 -0.31356469 0.00045516
#
# E+PT2 -154.35056325 0.00040462 -154.22304329 0.00049321
# E+rPT2 -154.32840336 0.00037626 -154.19682899 0.00045516
# Excit. (au) 0.00000000 0.00057223 0.12751996 0.00063795
# Excit. (eV) 0.00000000 0.01557106 3.46999626 0.01735939
# ============ ============================= =============================
N_det = 178192
N_states = 2
N_sop = 25018
* State 1
< S^2 > = 5.419376731935773E-011
E = -154.034504488213
Variance = 1.61889090101323
PT norm = 0.274590108127678
PT2 = -0.316058762959151
rPT2 = -0.293898868376427
E+PT2 = -154.350563251173 +/- 4.046247278241131E-004
E+rPT2 = -154.328403356590 +/- 3.762551891022751E-004
* State 2
< S^2 > = 5.938219543291176E-012
E = -153.883264301035
Variance = 1.69095188436625
PT norm = 0.289138240654421
PT2 = -0.339778988274739
rPT2 = -0.313564690940054
E+PT2 = -154.223043289309 +/- 4.932073138151303E-004
E+rPT2 = -154.196828991975 +/- 4.551558638486686E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.151240187178928 4.11545672143147
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.127519961863340 3.46999626194781
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.131574364615318 3.58032222337550
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.511996569785
Vee = 148.873480968567
Vecp = 0.000000000000000E+000
T = 153.765439476389
State 2
---------
Vnn = 98.8385716366158
Ven = -553.941163394371
Vee = 147.711341139275
Vecp = 0.000000000000000E+000
T = 153.507986317445
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3585 -154.39259385
-0.4213 -154.39391653
-0.4771 -154.39565380
-0.5565 -154.41380657
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3734 -154.25430811 0.13828574 3.76294816
-0.4209 -154.26199404 0.13192249 3.58979517
-0.4663 -154.26595364 0.12970016 3.52932247
-0.5426 -154.27558439 0.13822218 3.76121849
=========== =================== =================== ===================
* Number of unique beta determinants 65748
* Number of unique alpha determinants 65748
.. >>>>> [ RES MEM : 24.920734 GB ] [ VIRT MEM : 30.186947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6132.680853 s ] [ CPU TIME: 435640.795005 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 430198
* Number of threads for diagonalization 72
* Memory(Gb) 0.8706959374248981
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0345047720 0.000000 0.208E-01 -153.8832643660 0.000000 0.252E-01
2 -154.1045325168 0.000001 0.114E-02 -153.9678527678 0.000003 0.187E-02
3 -154.1052091372 0.000000 0.663E-04 -153.9688730675 0.000001 0.132E-03
4 -154.1053015084 0.000000 0.295E-05 -153.9690439777 0.000000 0.656E-05
5 -154.1053077143 0.000000 0.143E-06 -153.9690571228 0.000000 0.313E-06
6 -154.1053080301 0.000000 0.751E-08 -153.9690576859 0.000000 0.159E-07
7 -154.1053080459 0.000000 0.456E-09 -153.9690577132 0.000000 0.756E-09
8 -154.1053080468 0.000000 0.263E-10 -153.9690577145 0.000000 0.405E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 25.262329 GB ] [ VIRT MEM : 30.702995 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6361.175104 s ] [ CPU TIME: 451843.811002 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.896946 GB ] [ VIRT MEM : 30.222027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6361.234332 s ] [ CPU TIME: 451848.065568 s ] <<<<< ..
* Energy of state 1 -154.1053080467961
* S^2 of state 1 0.2638431760939784E-10
* Energy of state 2 -153.9690577145318
* S^2 of state 2 0.6597034274753742E-11
* Saved determinants 430198
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8109677 1.233095
# Total weight 0.8109677 2.509801
.. >>>>> [ RES MEM : 24.889217 GB ] [ VIRT MEM : 30.215282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6372.422016 s ] [ CPU TIME: 452033.318300 s ] <<<<< ..
* Number of generators 420941
.. >>>>> [ RES MEM : 24.889217 GB ] [ VIRT MEM : 30.215282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6372.423311 s ] [ CPU TIME: 452033.410473 s ] <<<<< ..
* Number of selectors 420941
* Number of comb teeth 100
* pt2_n_tasks_max 43
* PT2 Energy denominator -154.1053080467961
* PT2 Energy denominator -153.9690577145318
.. >>>>> [ RES MEM : 25.196068 GB ] [ VIRT MEM : 30.521542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6372.963465 s ] [ CPU TIME: 452068.849006 s ] <<<<< ..
* Number of generators 111417
.. >>>>> [ RES MEM : 25.196068 GB ] [ VIRT MEM : 30.521542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6372.964026 s ] [ CPU TIME: 452068.890951 s ] <<<<< ..
* Number of selectors 111417
* Number of comb teeth 100
* pt2_n_tasks_max 12
* Number of tasks 167223
* Number of fragmented tasks 22467
* Number of threads for PT2 72
* Memory (Gb) 10.44129824485630
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3503355947 0.219E-02 1.3591474811 0.0531468309 672.4981
9 -154.3510235089 0.822E-03 1.3645239335 0.0532285034 680.7960
12 -154.3515030739 0.889E-03 1.3680866414 0.0533162433 792.7745
13 -154.3513032820 0.700E-03 1.3682086414 0.0532471808 852.5830
15 -154.3514863552 0.618E-03 1.3690028116 0.0532871404 935.1209
17 -154.3514251224 0.544E-03 1.3688212662 0.0532695667 980.5219
19 -154.3511401198 0.502E-03 1.3663596040 0.0532374444 1007.9250
20 -154.3512320473 0.485E-03 1.3668568491 0.0532547729 1013.4163
21 -154.3512641720 0.462E-03 1.3671020822 0.0532624213 1030.6929
22 -154.3511865283 0.447E-03 1.3668080111 0.0532430490 1180.8714
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 24.732098 GB ] [ VIRT MEM : 29.297642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7555.550934 s ] [ CPU TIME: 536873.584532 s ] <<<<< ..
* Number of generators 310531
.. >>>>> [ RES MEM : 24.732098 GB ] [ VIRT MEM : 29.297642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7555.551949 s ] [ CPU TIME: 536873.656805 s ] <<<<< ..
* Number of selectors 310531
* Number of comb teeth 100
* pt2_n_tasks_max 32
* Number of tasks 474918
* Number of fragmented tasks 34097
* Number of threads for PT2 72
* Memory (Gb) 10.45190952111036
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2254771665 0.253E-02 1.3964884859 0.0568541609 814.8342
4 -154.2249022768 0.186E-02 1.3928966064 0.0567513011 1077.1254
5 -154.2247808915 0.137E-02 1.3909389383 0.0567622680 1091.4512
8 -154.2243815091 0.924E-03 1.3873934306 0.0567238970 1135.3292
9 -154.2239759517 0.869E-03 1.3859176372 0.0566214004 1334.1902
10 -154.2236912242 0.828E-03 1.3848725273 0.0565575330 1627.6152
14 -154.2235291997 0.628E-03 1.3848331144 0.0564772885 1672.6952
15 -154.2233340027 0.588E-03 1.3836005147 0.0564395920 1700.9972
20 -154.2236547589 0.529E-03 1.3864041808 0.0564736057 1720.7815
21 -154.2237839401 0.520E-03 1.3872610253 0.0564972715 1854.5802
22 -154.2239589732 0.526E-03 1.3883505977 0.0565301564 1983.2236
26 -154.2238768395 0.412E-03 1.3874179629 0.0565245658 2013.1812
27 -154.2239725824 0.408E-03 1.3875526930 0.0565564638 2104.2741
29 -154.2240965496 0.413E-03 1.3877503497 0.0565963605 2168.3036
========== ================= =========== =============== =============== =================
n_d = 608391
Using pt2-matching weight in selection
# PT2 weight 0.8109677 1.233095
# Total weight 0.8109677 2.509801
.. >>>>> [ RES MEM : 29.735668 GB ] [ VIRT MEM : 34.170040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9727.015201 s ] [ CPU TIME: 692608.600597 s ] <<<<< ..
* Number of generators 420941
.. >>>>> [ RES MEM : 29.735668 GB ] [ VIRT MEM : 34.170040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9727.016454 s ] [ CPU TIME: 692608.690053 s ] <<<<< ..
* Number of selectors 420941
* Number of comb teeth 100
* pt2_n_tasks_max 43
Using pt2-matching weight in selection
# PT2 weight 0.7569977 1.321008
# Total weight 0.7569977 2.688737
* Correlation ratio 0.6363257340511409
Summary at N_det = 430198
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.10530805 -153.96905771
# Excit. (au) 0.00000000 0.13625033
# Excit. (eV) 0.00000000 3.70756183
# PT2 -0.24582666 0.00039505 -0.25503884 0.00041304
# rPT2 -0.23340454 0.00037509 -0.24137773 0.00039091
#
# E+PT2 -154.35113470 0.00039505 -154.22409655 0.00041304
# E+rPT2 -154.33871259 0.00037509 -154.21043545 0.00039091
# Excit. (au) 0.00000000 0.00055868 0.12703816 0.00057154
# Excit. (eV) 0.00000000 0.01520252 3.45688563 0.01555251
# ============ ============================= =============================
N_det = 430198
N_states = 2
N_sop = 51217
* State 1
< S^2 > = 2.638431760939784E-011
E = -154.105308046796
Variance = 1.36670783473171
PT norm = 0.230697605120911
PT2 = -0.245826657897728
rPT2 = -0.233404544758402
E+PT2 = -154.351134704694 +/- 3.950479257806212E-004
E+rPT2 = -154.338712591554 +/- 3.750853632519283E-004
* State 2
< S^2 > = 6.597034274753742E-012
E = -153.969057714532
Variance = 1.38775034965467
PT norm = 0.237899895923760
PT2 = -0.255038835086296
rPT2 = -0.241377733849381
E+PT2 = -154.224096549618 +/- 4.130369755530109E-004
E+rPT2 = -154.210435448381 +/- 3.909127373533290E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.136250332264297 3.70756183375378
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.127038155075729 3.45688562634565
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.128277143173307 3.49060022290270
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.601745713927
Vee = 148.821747149307
Vecp = 0.000000000000000E+000
T = 153.836118881209
State 2
---------
Vnn = 98.8385716366158
Ven = -553.909694419153
Vee = 147.525580998994
Vecp = 0.000000000000000E+000
T = 153.576484069011
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2939 -154.37848859
-0.3585 -154.38484845
-0.4213 -154.38808599
-0.4771 -154.39050246
-0.5565 -154.40337509
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3136 -154.25593253 0.12255607 3.33492174
-0.3734 -154.25533385 0.12951461 3.52427338
-0.4209 -154.25847649 0.12960950 3.52685540
-0.4663 -154.26121131 0.12929116 3.51819293
-0.5426 -154.26805034 0.13532476 3.68237560
=========== =================== =================== ===================
* Number of unique beta determinants 154590
* Number of unique alpha determinants 154590
.. >>>>> [ RES MEM : 30.171631 GB ] [ VIRT MEM : 34.844227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9885.574926 s ] [ CPU TIME: 703525.411885 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1038595
* Number of threads for diagonalization 72
* Memory(Gb) 2.082982819527388
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1053080574 0.000000 0.163E-01 -153.9690582794 0.000000 0.209E-01
2 -154.1694503378 0.000001 0.865E-03 -154.0519717944 0.000002 0.125E-02
3 -154.1700173031 0.000000 0.473E-04 -154.0528302567 0.000000 0.793E-04
4 -154.1700905798 0.000000 0.193E-05 -154.0529439812 0.000000 0.516E-05
5 -154.1700949561 0.000000 0.111E-06 -154.0529513522 0.000000 0.405E-06
6 -154.1700952163 0.000000 0.552E-08 -154.0529522649 0.000000 0.221E-07
7 -154.1700952285 0.000000 0.289E-09 -154.0529523073 0.000000 0.101E-08
8 -154.1700952292 0.000000 0.176E-10 -154.0529523092 0.000000 0.508E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 31.070087 GB ] [ VIRT MEM : 36.017128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11128.673909 s ] [ CPU TIME: 789545.159230 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.188004 GB ] [ VIRT MEM : 34.855984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11128.803788 s ] [ CPU TIME: 789552.734908 s ] <<<<< ..
* Energy of state 1 -154.1700952291819
* S^2 of state 1 0.8197125879504767E-11
* Energy of state 2 -154.0529523092046
* S^2 of state 2 0.4869640190772453E-10
* Saved determinants 1038595
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7569977 1.321008
# Total weight 0.7569977 2.690449
.. >>>>> [ RES MEM : 30.011147 GB ] [ VIRT MEM : 34.676220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11154.646806 s ] [ CPU TIME: 789914.131177 s ] <<<<< ..
* Number of generators 1019237
.. >>>>> [ RES MEM : 30.011147 GB ] [ VIRT MEM : 34.676220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11154.649450 s ] [ CPU TIME: 789914.318494 s ] <<<<< ..
* Number of selectors 1019237
* Number of comb teeth 100
* pt2_n_tasks_max 102
* PT2 Energy denominator -154.1700952291819
* PT2 Energy denominator -154.0529523092046
.. >>>>> [ RES MEM : 30.766441 GB ] [ VIRT MEM : 35.431263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11156.030016 s ] [ CPU TIME: 789984.860223 s ] <<<<< ..
* Number of generators 218406
.. >>>>> [ RES MEM : 30.766441 GB ] [ VIRT MEM : 35.431263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11156.030861 s ] [ CPU TIME: 789984.921521 s ] <<<<< ..
* Number of selectors 218406
* Number of comb teeth 100
* pt2_n_tasks_max 22
* Number of tasks 357825
* Number of fragmented tasks 36309
* Number of threads for PT2 72
* Memory (Gb) 25.08929537095129
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3568229556 0.150E-02 1.1196536053 0.0370268817 939.1090
8 -154.3577712516 0.143E-02 1.1264353241 0.0371632978 1113.6081
12 -154.3569857795 0.911E-03 1.1208350208 0.0370242208 1319.6016
14 -154.3566925174 0.800E-03 1.1184946733 0.0369873117 1406.9680
15 -154.3563813606 0.808E-03 1.1160858857 0.0369335137 1428.7640
18 -154.3563034515 0.681E-03 1.1150544469 0.0369345218 1595.5883
19 -154.3565362621 0.623E-03 1.1164855322 0.0369776935 1719.5860
20 -154.3564397332 0.598E-03 1.1155352308 0.0369720569 1950.3800
28 -154.3560203058 0.458E-03 1.1133954683 0.0368734446 2204.5640
30 -154.3560604813 0.427E-03 1.1140944622 0.0368774523 2248.1855
31 -154.3559260629 0.435E-03 1.1132823251 0.0368536726 2253.8220
32 -154.3558580110 0.427E-03 1.1128141772 0.0368438748 2601.1660
35 -154.3556754456 0.406E-03 1.1118512549 0.0368047777 2662.8301
41 -154.3559027813 0.354E-03 1.1131677723 0.0368504868 2697.9240
42 -154.3558636664 0.347E-03 1.1127677608 0.0368471520 2781.4459
43 -154.3558881487 0.340E-03 1.1131380245 0.0368470669 3017.8241
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 29.090969 GB ] [ VIRT MEM : 34.093945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14177.739948 s ] [ CPU TIME: 1006371.384805 s ] <<<<< ..
* Number of generators 803757
.. >>>>> [ RES MEM : 29.090969 GB ] [ VIRT MEM : 34.093945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14177.742019 s ] [ CPU TIME: 1006371.531990 s ] <<<<< ..
* Number of selectors 803757
* Number of comb teeth 100
* pt2_n_tasks_max 81
* Number of tasks 1457661
* Number of fragmented tasks 66213
* Number of threads for PT2 72
* Memory (Gb) 25.12049802165479
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2303042674 0.245E-02 1.0569518778 0.0354914862 2256.8193
8 -154.2299550196 0.652E-03 1.0517057107 0.0355262029 2546.7883
10 -154.2297883902 0.523E-03 1.0488406978 0.0355492894 2686.6884
11 -154.2299290883 0.538E-03 1.0499920970 0.0355665611 2837.2668
12 -154.2297300788 0.531E-03 1.0484796956 0.0355410879 3168.5615
14 -154.2298469828 0.487E-03 1.0492689741 0.0355647437 3586.6758
19 -154.2299371526 0.525E-03 1.0500192383 0.0355882282 4079.8623
20 -154.2300024499 0.502E-03 1.0508542782 0.0355863627 4090.5023
23 -154.2297163230 0.542E-03 1.0490426182 0.0355332660 4302.4733
27 -154.2297430972 0.521E-03 1.0503429450 0.0355137441 4318.8344
28 -154.2298874863 0.522E-03 1.0514770321 0.0355326581 4467.9874
29 -154.2298861769 0.504E-03 1.0519089781 0.0355209442 4939.4156
34 -154.2298915156 0.453E-03 1.0517173797 0.0355110084 5280.7543
35 -154.2299678740 0.446E-03 1.0522578162 0.0355230772 5545.5124
37 -154.2300236277 0.424E-03 1.0525841621 0.0355366453 5700.6494
41 -154.2300795458 0.402E-03 1.0533497626 0.0355392654 5773.1098
42 -154.2301018379 0.393E-03 1.0537389418 0.0355392037 6089.5002
43 -154.2300930067 0.384E-03 1.0538102841 0.0355317828 6331.7524
47 -154.2300033136 0.340E-03 1.0535079061 0.0355134269 6641.0643
48 -154.2300425394 0.335E-03 1.0537617301 0.0355193716 6647.3609
49 -154.2300946172 0.332E-03 1.0541425137 0.0355266082 6800.2404
50 -154.2300701616 0.326E-03 1.0538625735 0.0355254564 6846.7835
54 -154.2300184022 0.304E-03 1.0535668424 0.0355110651 6919.5910
55 -154.2300112387 0.299E-03 1.0535130285 0.0355112127 7033.8070
========== ================= =========== =============== =============== =================
n_d = 1468795
Using pt2-matching weight in selection
# PT2 weight 0.7569977 1.321008
# Total weight 0.7569977 2.690449
.. >>>>> [ RES MEM : 30.197571 GB ] [ VIRT MEM : 34.561798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21219.278560 s ] [ CPU TIME: 1511166.464293 s ] <<<<< ..
* Number of generators 1019237
.. >>>>> [ RES MEM : 30.197571 GB ] [ VIRT MEM : 34.561798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21219.281118 s ] [ CPU TIME: 1511166.646061 s ] <<<<< ..
* Number of selectors 1019237
* Number of comb teeth 100
* pt2_n_tasks_max 102
Using pt2-matching weight in selection
# PT2 weight 0.9030666 1.107338
# Total weight 0.9030666 2.255275
* Correlation ratio 0.7252972458238017
Summary at N_det = 1038595
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.17009523 -154.05295231
# Excit. (au) 0.00000000 0.11714292
# Excit. (eV) 0.00000000 3.18762246
# PT2 -0.18581813 0.00034482 -0.17699137 0.00029969
# rPT2 -0.17921392 0.00033257 -0.17092362 0.00028941
#
# E+PT2 -154.35591336 0.00034482 -154.22994368 0.00029969
# E+rPT2 -154.34930915 0.00033257 -154.22387593 0.00028941
# Excit. (au) 0.00000000 0.00048765 0.12596968 0.00045685
# Excit. (eV) 0.00000000 0.01326965 3.42781096 0.01243161
# ============ ============================= =============================
N_det = 1038595
N_states = 2
N_sop = 109223
* State 1
< S^2 > = 8.197125879504767E-012
E = -154.170095229182
Variance = 1.11314005070102
PT norm = 0.191966090454809
PT2 = -0.185818133261529
rPT2 = -0.179213924533521
E+PT2 = -154.355913362443 +/- 3.448209758380270E-004
E+rPT2 = -154.349309153715 +/- 3.325656073319592E-004
* State 2
< S^2 > = 4.869640190772453E-011
E = -154.052952309205
Variance = 1.05313817688990
PT norm = 0.188413925530238
PT2 = -0.176991372134007
rPT2 = -0.170923616673322
E+PT2 = -154.229943681339 +/- 2.996888126332681E-004
E+rPT2 = -154.223875925878 +/- 2.894146483763530E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.117142919977255 3.18762245922208
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.125969681104776 3.42781095732115
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.125433227837448 3.41321331468435
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.704359764868
Vee = 148.789246639843
Vecp = 0.000000000000000E+000
T = 153.906446259227
State 2
---------
Vnn = 98.8385716366158
Ven = -553.986909288025
Vee = 147.422950525792
Vecp = 0.000000000000000E+000
T = 153.672434816413
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2334 -154.38435307
-0.2939 -154.38168448
-0.3585 -154.38406001
-0.4213 -154.38621438
-0.4771 -154.38812428
-0.5565 -154.39730147
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2414 -154.25648289 0.12787018 3.47952609
-0.3136 -154.25625745 0.12542703 3.41304466
-0.3734 -154.25588530 0.12817471 3.48781292
-0.4209 -154.25742069 0.12879369 3.50465619
-0.4663 -154.25910663 0.12901765 3.51075051
-0.5426 -154.26363238 0.13366909 3.63732265
=========== =================== =================== ===================
* Number of unique beta determinants 338038
* Number of unique alpha determinants 338038
.. >>>>> [ RES MEM : 31.300411 GB ] [ VIRT MEM : 36.353607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22109.893288 s ] [ CPU TIME: 1572023.701226 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 2507399
* Number of threads for diagonalization 72
* Memory(Gb) 4.868076991289854
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1700952355 0.000000 0.137E-01 -154.0529523268 0.000000 0.134E-01
2 -154.2320971066 0.000001 0.684E-03 -154.1119450674 0.000002 0.675E-03
3 -154.2326345440 0.000000 0.454E-04 -154.1125448342 0.000000 0.853E-04
4 -154.2327052847 0.000000 0.145E-05 -154.1126466875 0.000000 0.958E-05
5 -154.2327087194 0.000000 0.115E-06 -154.1126716587 0.000000 0.872E-06
6 -154.2327089909 0.000000 0.726E-08 -154.1126735288 0.000000 0.411E-07
7 -154.2327090070 0.000000 0.321E-09 -154.1126736213 0.000000 0.271E-08
8 -154.2327090077 0.000000 0.165E-10 -154.1126736262 0.000000 0.114E-09
9 -154.2327090077 0.000000 0.959E-12 -154.1126736265 0.000000 0.640E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 33.767349 GB ] [ VIRT MEM : 39.371239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30119.148268 s ] [ CPU TIME: 2119825.828179 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.525742 GB ] [ VIRT MEM : 36.568493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30119.421483 s ] [ CPU TIME: 2119832.808590 s ] <<<<< ..
* Energy of state 1 -154.2327090077088
* S^2 of state 1 0.8328130345418270E-12
* Energy of state 2 -154.1126736264796
* S^2 of state 2 0.1025094217620296E-09
* Saved determinants 2507399
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9030666 1.107338
# Total weight 0.9030666 2.273521
.. >>>>> [ RES MEM : 31.089401 GB ] [ VIRT MEM : 36.127068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30181.926794 s ] [ CPU TIME: 2120636.129127 s ] <<<<< ..
* Number of generators 2465000
.. >>>>> [ RES MEM : 31.089401 GB ] [ VIRT MEM : 36.127068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30181.932497 s ] [ CPU TIME: 2120636.539238 s ] <<<<< ..
* Number of selectors 2465000
* Number of comb teeth 100
* pt2_n_tasks_max 247
* PT2 Energy denominator -154.2327090077088
* PT2 Energy denominator -154.1126736264796
.. >>>>> [ RES MEM : 32.942696 GB ] [ VIRT MEM : 37.986008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30185.044614 s ] [ CPU TIME: 2120758.052108 s ] <<<<< ..
* Number of generators 527095
.. >>>>> [ RES MEM : 32.942696 GB ] [ VIRT MEM : 37.986008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30185.046089 s ] [ CPU TIME: 2120758.158571 s ] <<<<< ..
* Number of selectors 527095
* Number of comb teeth 100
* pt2_n_tasks_max 53
* Number of tasks 958687
* Number of fragmented tasks 55441
* Number of threads for PT2 72
* Memory (Gb) 60.45553191248327
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3636731818 0.168E-02 0.8408986408 0.0238193964 1299.0906
4 -154.3625067242 0.170E-02 0.8350000768 0.0235794139 1359.8725
5 -154.3624057181 0.129E-02 0.8359248650 0.0235134563 1709.7025
6 -154.3617193760 0.127E-02 0.8298708218 0.0234301093 1792.2344
7 -154.3615195778 0.105E-02 0.8303512374 0.0233601393 2527.6339
9 -154.3608612609 0.102E-02 0.8247872816 0.0232450613 2577.4585
14 -154.3605337846 0.668E-03 0.8248256901 0.0231536013 3211.9193
21 -154.3605748159 0.603E-03 0.8232058928 0.0231999087 3369.7129
22 -154.3607290948 0.596E-03 0.8244272360 0.0232193283 3402.8794
23 -154.3607924035 0.573E-03 0.8251177617 0.0232246738 3742.8597
24 -154.3606987797 0.556E-03 0.8242169361 0.0232149294 3791.0385
27 -154.3608715479 0.503E-03 0.8249647425 0.0232577314 3892.4854
28 -154.3606236888 0.437E-03 0.8237356339 0.0232029399 3955.8994
29 -154.3606477700 0.423E-03 0.8237663367 0.0232109033 4022.9494
30 -154.3607561880 0.422E-03 0.8244154084 0.0232299833 4073.2685
31 -154.3608249572 0.414E-03 0.8245434604 0.0232495261 4621.0015
33 -154.3609248259 0.399E-03 0.8254719181 0.0232577516 4718.8405
35 -154.3610172284 0.398E-03 0.8261687708 0.0232693494 5733.7244
38 -154.3611669166 0.396E-03 0.8275786488 0.0232863147 5807.7803
46 -154.3613703328 0.344E-03 0.8291801075 0.0233187297 5972.8015
49 -154.3614147935 0.325E-03 0.8297378959 0.0233256468 6143.7185
51 -154.3613326493 0.317E-03 0.8289364022 0.0233182132 6175.1905
52 -154.3614062679 0.320E-03 0.8295735989 0.0233262817 6502.4168
54 -154.3613123330 0.315E-03 0.8290535715 0.0233081295 6555.2004
55 -154.3613236610 0.309E-03 0.8292149442 0.0233080011 6560.4804
56 -154.3612637018 0.310E-03 0.8286670709 0.0233019033 6609.6158
58 -154.3613336673 0.295E-03 0.8286235878 0.0233250466 6756.6335
60 -154.3613782038 0.288E-03 0.8291787164 0.0233246552 6808.9524
61 -154.3613463096 0.285E-03 0.8290141219 0.0233193342 7120.5936
63 -154.3614066453 0.286E-03 0.8292035077 0.0233336720 7727.5024
68 -154.3614227905 0.283E-03 0.8289377354 0.0233447358 8130.8405
78 -154.3613463442 0.262E-03 0.8287335380 0.0233261974 8284.5155
84 -154.3611926086 0.253E-03 0.8275028331 0.0233075618 8500.5236
85 -154.3611946130 0.250E-03 0.8273898716 0.0233093355 8962.6623
86 -154.3611983400 0.248E-03 0.8274731276 0.0233093231 9306.8375
89 -154.3612117230 0.243E-03 0.8277130442 0.0233085377 9626.1411
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 30.668987 GB ] [ VIRT MEM : 35.808418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39821.179606 s ] [ CPU TIME: 2811782.134059 s ] <<<<< ..
* Number of generators 1944925
.. >>>>> [ RES MEM : 30.668987 GB ] [ VIRT MEM : 35.808418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39821.184138 s ] [ CPU TIME: 2811782.460058 s ] <<<<< ..
* Number of selectors 1944925
* Number of comb teeth 100
* pt2_n_tasks_max 195
* Number of tasks 3613853
* Number of fragmented tasks 103830
* Number of threads for PT2 72
* Memory (Gb) 60.53107567410916
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2366978165 0.213E-02 0.8008812173 0.0226264604 3400.2721
4 -154.2368511248 0.144E-02 0.8001439570 0.0226860580 3537.7674
5 -154.2378190631 0.142E-02 0.8037947800 0.0229129715 5564.1821
9 -154.2379508039 0.876E-03 0.8037941376 0.0229539352 6656.0718
16 -154.2370605565 0.709E-03 0.7966104678 0.0228187282 7691.7970
17 -154.2368474353 0.699E-03 0.7949250863 0.0227817886 8130.5092
18 -154.2369697402 0.670E-03 0.7952600948 0.0228100111 8555.9542
25 -154.2369288777 0.497E-03 0.7939063861 0.0228235702 10317.9906
29 -154.2370188632 0.448E-03 0.7949862848 0.0228274325 10536.4042
33 -154.2370220870 0.388E-03 0.7948081001 0.0228241875 10650.1031
34 -154.2369446040 0.385E-03 0.7941456329 0.0228144938 11078.1762
36 -154.2367913588 0.389E-03 0.7926775666 0.0227946268 11291.0032
37 -154.2368473535 0.383E-03 0.7931583493 0.0227997176 11579.2573
38 -154.2368427176 0.372E-03 0.7929804831 0.0228026444 12485.2228
40 -154.2369155435 0.393E-03 0.7945100230 0.0227898001 13283.1602
44 -154.2367260460 0.384E-03 0.7929712362 0.0227591704 15594.3981
56 -154.2369925661 0.307E-03 0.7951129672 0.0227976791 15744.3063
61 -154.2370057840 0.293E-03 0.7950305067 0.0228029720 16061.7860
62 -154.2369834298 0.289E-03 0.7949026618 0.0228006769 16511.2555
63 -154.2369697885 0.285E-03 0.7949071757 0.0227969198 16609.3013
67 -154.2368617879 0.290E-03 0.7944965214 0.0227738666 16995.0912
69 -154.2368248791 0.283E-03 0.7942986629 0.0227697966 17726.3733
73 -154.2370370367 0.303E-03 0.7965616286 0.0227846435 17917.2243
74 -154.2370116289 0.300E-03 0.7963612062 0.0227813543 18178.4469
80 -154.2369625998 0.290E-03 0.7960337867 0.0227735188 18249.6082
81 -154.2369533025 0.286E-03 0.7960351518 0.0227709055 19614.8671
84 -154.2369830346 0.277E-03 0.7962431283 0.0227751766 19968.5864
86 -154.2369205435 0.277E-03 0.7955434392 0.0227705574 20435.4043
89 -154.2369180950 0.272E-03 0.7955479898 0.0227719166 20626.9992
91 -154.2368962207 0.269E-03 0.7954033008 0.0227680560 21474.7882
98 -154.2368933988 0.249E-03 0.7951036059 0.0227757917 21981.7905
100 -154.2368944392 0.244E-03 0.7952821600 0.0227729099 22186.1465
101 -154.2368687374 0.243E-03 0.7950774363 0.0227689952 22198.9755
103 -154.2368507277 0.240E-03 0.7950133754 0.0227649791 23229.0752
113 -154.2367505999 0.234E-03 0.7939532434 0.0227531824 23652.6386
========== ================= =========== =============== =============== =================
n_d = 3545997
Using pt2-matching weight in selection
# PT2 weight 0.9030666 1.107338
# Total weight 0.9030666 2.273521
.. >>>>> [ RES MEM : 31.145645 GB ] [ VIRT MEM : 35.449333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63493.445113 s ] [ CPU TIME: 4509555.612597 s ] <<<<< ..
* Number of generators 2465000
.. >>>>> [ RES MEM : 31.145645 GB ] [ VIRT MEM : 35.449333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63493.450738 s ] [ CPU TIME: 4509556.017179 s ] <<<<< ..
* Number of selectors 2465000
* Number of comb teeth 100
* pt2_n_tasks_max 247
Using pt2-matching weight in selection
# PT2 weight 1.100789 0.9084391
# Total weight 1.100789 1.865153
* Correlation ratio 0.8101665767638748
Summary at N_det = 2507399
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.23270901 -154.11267363
# Excit. (au) 0.00000000 0.12003538
# Excit. (eV) 0.00000000 3.26633037
# PT2 -0.12846919 0.00024242 -0.12407697 0.00023413
# rPT2 -0.12554361 0.00023690 -0.12131663 0.00022892
#
# E+PT2 -154.36117819 0.00024242 -154.23675060 0.00023413
# E+rPT2 -154.35825261 0.00023690 -154.23399026 0.00022892
# Excit. (au) 0.00000000 0.00034283 0.12442760 0.00033702
# Excit. (eV) 0.00000000 0.00932887 3.38584864 0.00917072
# ============ ============================= =============================
N_det = 2507399
N_states = 2
N_sop = 254343
* State 1
< S^2 > = 8.328130345418270E-013
E = -154.232709007709
Variance = 0.827498674587769
PT norm = 0.152654219952310
PT2 = -0.128469187178078
rPT2 = -0.125543605511204
E+PT2 = -154.361178194887 +/- 2.424170009125802E-004
E+rPT2 = -154.358252613220 +/- 2.368965274886664E-004
* State 2
< S^2 > = 1.025094217620296E-010
E = -154.112673626480
Variance = 0.793953243362093
PT norm = 0.150841580383983
PT2 = -0.124076973374829
rPT2 = -0.121316633879326
E+PT2 = -154.236750599854 +/- 2.341258975306409E-004
E+rPT2 = -154.233990260359 +/- 2.289173004453335E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.120035381229229 3.26633036961917
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.124427595032479 3.38584864155282
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.124262352861109 3.38135217128581
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.820322361275
Vee = 148.765737881154
Vecp = 0.000000000000000E+000
T = 153.983303835796
State 2
---------
Vnn = 98.8385716366158
Ven = -554.186532857186
Vee = 147.475922209974
Vecp = 0.000000000000000E+000
T = 153.759365384117
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1792 -154.37917282
-0.2334 -154.38125999
-0.2939 -154.38090990
-0.3585 -154.38248889
-0.4213 -154.38416524
-0.4771 -154.38575415
-0.5565 -154.39249398
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1709 -154.25872543 0.12044739 3.27754176
-0.2414 -154.25759924 0.12366076 3.36498185
-0.3136 -154.25710994 0.12379996 3.36876995
-0.3734 -154.25670702 0.12578187 3.42270047
-0.4209 -154.25754182 0.12662342 3.44560020
-0.4663 -154.25860884 0.12714531 3.45980151
-0.5426 -154.26169480 0.13079919 3.55922861
=========== =================== =================== ===================
* Number of unique beta determinants 677486
* Number of unique alpha determinants 677486
.. >>>>> [ RES MEM : 33.671593 GB ] [ VIRT MEM : 39.192127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67367.304443 s ] [ CPU TIME: 4772009.210225 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 6053405
* Number of threads for diagonalization 72
* Memory(Gb) 11.11986638233066
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2327090202 0.000000 0.651E-02 -154.1126736482 0.000000 0.563E-02
2 -154.2636031459 0.000000 0.133E-03 -154.1386341212 0.000001 0.110E-02
3 -154.2638293576 0.000000 0.258E-04 -154.1394905964 0.000000 0.136E-03
4 -154.2638520139 0.000000 0.183E-05 -154.1403171866 0.000000 0.482E-04
5 -154.2638555767 0.000000 0.176E-06 -154.1404000400 0.000000 0.225E-05
6 -154.2638559299 0.000000 0.105E-07 -154.1404051467 0.000000 0.150E-06
7 -154.2638559542 0.000000 0.680E-09 -154.1404054792 0.000000 0.996E-08
8 -154.2638559557 0.000000 0.442E-10 -154.1404055004 0.000000 0.628E-09
9 -154.2638559558 0.000000 0.250E-11 -154.1404055017 0.000000 0.419E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 39.680180 GB ] [ VIRT MEM : 46.556667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102095.943043 s ] [ CPU TIME: 7125055.066656 s ] <<<<< ..
.. >>>>> [ RES MEM : 34.087708 GB ] [ VIRT MEM : 39.609386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102096.660395 s ] [ CPU TIME: 7125061.539435 s ] <<<<< ..
* Energy of state 1 -154.2638559558007
* S^2 of state 1 0.1377194557953612E-11
* Energy of state 2 -154.1404055016705
* S^2 of state 2 0.4494740463953627E-09
* Saved determinants 6053405
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.100789 0.9084391
# Total weight 1.100789 1.925302
.. >>>>> [ RES MEM : 32.763939 GB ] [ VIRT MEM : 37.395214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102241.997372 s ] [ CPU TIME: 7126765.403439 s ] <<<<< ..
* Number of generators 5954051
.. >>>>> [ RES MEM : 32.763939 GB ] [ VIRT MEM : 37.395214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102242.010595 s ] [ CPU TIME: 7126766.340426 s ] <<<<< ..
* Number of selectors 5954051
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2638559558007
* PT2 Energy denominator -154.1404055016705
.. >>>>> [ RES MEM : 36.934582 GB ] [ VIRT MEM : 41.571976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102251.258602 s ] [ CPU TIME: 7127120.809399 s ] <<<<< ..
* Number of generators 1283794
.. >>>>> [ RES MEM : 36.934582 GB ] [ VIRT MEM : 41.571976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102251.261516 s ] [ CPU TIME: 7127120.812253 s ] <<<<< ..
* Number of selectors 1283794
* Number of comb teeth 100
* pt2_n_tasks_max 129
* Number of tasks 2246148
* Number of fragmented tasks 68470
* Number of threads for PT2 66
* Memory (Gb) 133.9237905382365
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3649333854 0.207E-02 0.6843614073 0.0171471426 2514.3783
4 -154.3656285871 0.156E-02 0.6912582662 0.0171874558 2620.2925
5 -154.3646437691 0.158E-02 0.6855234791 0.0170029644 2825.6638
6 -154.3646227163 0.127E-02 0.6826265099 0.0170544302 3682.4323
8 -154.3645656325 0.936E-03 0.6820356752 0.0170337415 4653.8530
12 -154.3638350805 0.125E-02 0.6739287248 0.0170000228 4806.5144
13 -154.3640767940 0.117E-02 0.6763252382 0.0170150252 5471.8539
15 -154.3638295112 0.103E-02 0.6755770118 0.0169659989 5533.5257
16 -154.3636558893 0.974E-03 0.6751942043 0.0169310888 5875.9968
17 -154.3636400195 0.914E-03 0.6750010188 0.0169351593 6039.6253
18 -154.3636343180 0.861E-03 0.6750761189 0.0169232324 6735.7558
21 -154.3639126627 0.756E-03 0.6769147098 0.0169611612 6854.8196
22 -154.3639193766 0.721E-03 0.6763726623 0.0169741497 7977.4826
29 -154.3642993458 0.596E-03 0.6779773373 0.0170614763 9258.2656
31 -154.3643775205 0.560E-03 0.6792081866 0.0170560134 9391.1658
34 -154.3645281438 0.544E-03 0.6808423607 0.0170687499 10814.7579
40 -154.3650715219 0.556E-03 0.6842380533 0.0171727887 10891.6169
43 -154.3649438517 0.535E-03 0.6834530503 0.0171494448 11096.6698
44 -154.3651290630 0.555E-03 0.6842956106 0.0171899801 11131.8040
45 -154.3651242170 0.543E-03 0.6843109687 0.0171852712 11692.9268
46 -154.3651452811 0.531E-03 0.6849496699 0.0171784737 13220.7305
57 -154.3648776362 0.468E-03 0.6820439032 0.0171603681 13390.7522
58 -154.3648456347 0.461E-03 0.6817394422 0.0171546865 15341.7267
74 -154.3647968254 0.373E-03 0.6813909140 0.0171468036 15397.4368
75 -154.3647908993 0.368E-03 0.6812272801 0.0171471533 15671.6588
76 -154.3647593553 0.364E-03 0.6808923947 0.0171454206 16793.6598
80 -154.3646656900 0.350E-03 0.6803132817 0.0171296459 17564.1586
84 -154.3647285838 0.337E-03 0.6808572813 0.0171364328 18108.8236
91 -154.3648802030 0.308E-03 0.6821911089 0.0171555638 18307.1895
93 -154.3648592574 0.302E-03 0.6820544817 0.0171509725 18439.4485
95 -154.3648628795 0.297E-03 0.6821440118 0.0171510342 18671.4693
96 -154.3648354455 0.295E-03 0.6819765185 0.0171460357 18941.9067
100 -154.3648103392 0.287E-03 0.6816198946 0.0171453762 19123.7698
103 -154.3649002917 0.287E-03 0.6825577909 0.0171527424 20395.3797
105 -154.3648814066 0.286E-03 0.6823787105 0.0171511344 20484.9345
111 -154.3647810841 0.235E-03 0.6820902592 0.0171244903 22730.9198
128 -154.3647816527 0.209E-03 0.6823123186 0.0171216032 22858.2275
131 -154.3647545760 0.205E-03 0.6821960976 0.0171157927 22977.4330
133 -154.3647970345 0.204E-03 0.6826252228 0.0171209275 23013.4837
134 -154.3648194695 0.204E-03 0.6827729817 0.0171245301 25267.9867
143 -154.3648331411 0.195E-03 0.6829837371 0.0171230485 25429.9602
144 -154.3648166377 0.195E-03 0.6828447319 0.0171204807 25437.5901
152 -154.3648120394 0.181E-03 0.6826758092 0.0171224631 25542.2578
153 -154.3648162048 0.179E-03 0.6827559772 0.0171218824 25723.0524
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 38.078182 GB ] [ VIRT MEM : 43.898731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127995.107573 s ] [ CPU TIME: 8820840.458278 s ] <<<<< ..
* Number of generators 4680650
.. >>>>> [ RES MEM : 38.078182 GB ] [ VIRT MEM : 43.898731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127995.117510 s ] [ CPU TIME: 8820840.468136 s ] <<<<< ..
* Number of selectors 4680650
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 7925524
* Number of fragmented tasks 130793
* Number of threads for PT2 64
* Memory (Gb) 130.1290907319635
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2426557161 0.224E-02 0.6702621884 0.0179472521 9091.1921
8 -154.2432067071 0.101E-02 0.6786948720 0.0180006914 9962.7380
10 -154.2445072387 0.117E-02 0.6891932727 0.0181720301 12100.5128
12 -154.2449980713 0.117E-02 0.6930022317 0.0182521936 12227.8804
13 -154.2456690884 0.128E-02 0.6998503644 0.0183331096 12909.4711
17 -154.2458820641 0.985E-03 0.6997726932 0.0183933970 15658.7488
20 -154.2460823218 0.898E-03 0.7029058704 0.0183918685 16481.3601
23 -154.2462669528 0.778E-03 0.7051324997 0.0183955193 17697.8003
25 -154.2463821630 0.754E-03 0.7063560986 0.0184043944 18040.5122
28 -154.2463468914 0.759E-03 0.7059178576 0.0184093471 19159.5715
29 -154.2464387666 0.756E-03 0.7063907115 0.0184284110 20383.9483
30 -154.2464630454 0.730E-03 0.7068002793 0.0184241350 21108.4432
32 -154.2464081849 0.696E-03 0.7060323661 0.0184216865 22681.0101
33 -154.2463412014 0.678E-03 0.7056068711 0.0184115371 23060.6751
35 -154.2462651775 0.641E-03 0.7054589710 0.0183915888 23641.1436
37 -154.2462628244 0.616E-03 0.7048919727 0.0184050307 23968.4021
40 -154.2461009057 0.594E-03 0.7037811528 0.0183815595 25812.9982
43 -154.2460460452 0.560E-03 0.7041164208 0.0183632546 27486.3314
48 -154.2458798796 0.537E-03 0.7027641664 0.0183326596 28949.5993
52 -154.2458417779 0.498E-03 0.7021152824 0.0183320625 31336.4436
61 -154.2455388986 0.449E-03 0.6998617362 0.0182825914 32475.1223
63 -154.2455216659 0.436E-03 0.6997326869 0.0182795314 32650.9155
65 -154.2454707554 0.427E-03 0.6993636841 0.0182715053 32866.4545
67 -154.2455314121 0.403E-03 0.6996449292 0.0182831166 33136.9482
68 -154.2455574419 0.398E-03 0.7000446764 0.0182822932 33367.6881
69 -154.2455323240 0.393E-03 0.6998064077 0.0182786396 35492.2321
71 -154.2454962173 0.383E-03 0.6992591343 0.0182771716 36939.4879
77 -154.2455708869 0.356E-03 0.7000276477 0.0182839949 37682.7308
80 -154.2456126733 0.351E-03 0.7004493268 0.0182885273 38957.1645
82 -154.2456048440 0.342E-03 0.7005220271 0.0182823933 38962.1940
84 -154.2456293623 0.335E-03 0.7009951760 0.0182811015 39952.4016
89 -154.2457379339 0.337E-03 0.7017153572 0.0183006124 41190.0125
91 -154.2457702043 0.335E-03 0.7018474691 0.0183066889 42216.0895
93 -154.2457356848 0.329E-03 0.7015687863 0.0183004791 43106.1195
100 -154.2457834959 0.311E-03 0.7020330702 0.0183054994 43273.4464
101 -154.2457734165 0.308E-03 0.7018631363 0.0183060051 44243.5436
104 -154.2457730957 0.300E-03 0.7021445653 0.0183012886 44393.9200
106 -154.2457719318 0.295E-03 0.7022899645 0.0182973237 44513.0492
108 -154.2458090334 0.278E-03 0.7024022803 0.0183116713 44554.3862
109 -154.2458245707 0.275E-03 0.7026549812 0.0183114591 45955.1211
110 -154.2458084772 0.273E-03 0.7025124169 0.0183090506 46162.9716
113 -154.2458103777 0.267E-03 0.7025244913 0.0183096872 47848.8473
120 -154.2458141179 0.255E-03 0.7026738539 0.0183073872 49536.0487
122 -154.2458266750 0.255E-03 0.7029018131 0.0183058604 50073.6583
125 -154.2458697637 0.250E-03 0.7032327667 0.0183128477 50880.2745
127 -154.2458345665 0.247E-03 0.7029749766 0.0183059602 51297.9898
129 -154.2458382551 0.246E-03 0.7029711696 0.0183072942 51668.9746
131 -154.2458460878 0.244E-03 0.7030872854 0.0183071072 52138.3503
134 -154.2458283328 0.242E-03 0.7028740365 0.0183060172 52731.5892
136 -154.2458075030 0.240E-03 0.7028302998 0.0183008645 53716.6487
138 -154.2457632046 0.238E-03 0.7024378473 0.0182963355 54982.3246
144 -154.2457711938 0.231E-03 0.7025204397 0.0182958149 56570.7533
147 -154.2457687125 0.228E-03 0.7025194299 0.0182958720 57813.8051
154 -154.2457340372 0.223E-03 0.7022388543 0.0182894520 58022.7145
155 -154.2456780401 0.216E-03 0.7019320742 0.0182794103 58567.1765
158 -154.2456818942 0.212E-03 0.7017653174 0.0182838152 59559.5303
160 -154.2456840446 0.210E-03 0.7018219099 0.0182830500 60152.3444
161 -154.2457146838 0.211E-03 0.7020751720 0.0182873830 60181.1631
165 -154.2457137174 0.208E-03 0.7019631526 0.0182881987 61144.7562
168 -154.2456669568 0.207E-03 0.7015825088 0.0182803271 61758.0155
========== ================= =========== =============== =============== =================
n_d = 8560807
Using pt2-matching weight in selection
# PT2 weight 1.100789 0.9084391
# Total weight 1.100789 1.925302
.. >>>>> [ RES MEM : 49.638424 GB ] [ VIRT MEM : 54.150280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 190342.704788 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 5954051
.. >>>>> [ RES MEM : 49.638424 GB ] [ VIRT MEM : 54.150280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 190342.717342 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 5954051
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.085772 0.9210037
# Total weight 1.085772 1.951931
* Correlation ratio 0.8509891137951274
Summary at N_det = 6053405
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.26385596 -154.14040550
# Excit. (au) 0.00000000 0.12345045
# Excit. (eV) 0.00000000 3.35925927
# PT2 -0.10097253 0.00017862 -0.10526146 0.00020670
# rPT2 -0.09927281 0.00017561 -0.10337179 0.00020299
#
# E+PT2 -154.36482849 0.00017862 -154.24566696 0.00020670
# E+rPT2 -154.36312876 0.00017561 -154.24377729 0.00020299
# Excit. (au) 0.00000000 0.00025261 0.11916153 0.00027318
# Excit. (eV) 0.00000000 0.00687375 3.24255172 0.00743367
# ============ ============================= =============================
N_det = 6053405
N_states = 2
N_sop = 545435
* State 1
< S^2 > = 1.377194557953612E-012
E = -154.263855955801
Variance = 0.682927752424137
PT norm = 0.130850197174958
PT2 = -0.100972533407643
rPT2 = -9.927280683467467E-002
E+PT2 = -154.364828489208 +/- 1.786190148514069E-004
E+rPT2 = -154.363128762635 +/- 1.756122220560370E-004
* State 2
< S^2 > = 4.494740463953627E-010
E = -154.140405501671
Variance = 0.701582508787078
PT norm = 0.135204760003447
PT2 = -0.105261455124463
rPT2 = -0.103371785077483
E+PT2 = -154.245666956795 +/- 2.066970883797573E-004
E+rPT2 = -154.243777286748 +/- 2.029864300362334E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.123450454130193 3.35925927288628
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.119161532413373 3.24255172288638
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.119351475887385 3.24772035009713
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.889740162116
Vee = 148.759246403756
Vecp = 0.000000000000000E+000
T = 154.028066165944
State 2
---------
Vnn = 98.8385716366158
Ven = -554.564460292264
Vee = 147.752563698650
Vecp = 0.000000000000000E+000
T = 153.832919455328
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1255 -154.38155489
-0.1792 -154.38005476
-0.2334 -154.38109346
-0.2939 -154.38090266
-0.3585 -154.38200527
-0.4213 -154.38329227
-0.4771 -154.38457652
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1213 -154.30015572 0.08139917 2.21498517
-0.1709 -154.27017357 0.10988119 2.99002066
-0.2414 -154.26419753 0.11689593 3.18090149
-0.3136 -154.26199462 0.11890805 3.23565400
-0.3734 -154.26082743 0.12117784 3.29741839
-0.4209 -154.26094561 0.12234667 3.32922364
-0.4663 -154.26140994 0.12316658 3.35153464
=========== =================== =================== ===================
* Number of unique beta determinants 1342550
* Number of unique alpha determinants 1342550
.. >>>>> [ RES MEM : 55.909760 GB ] [ VIRT MEM : 63.307125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205118.948323 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 14614218
* Number of threads for diagonalization 72
* Memory(Gb) 25.50825190171599
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2638559565 0.000000 0.183E-02 -154.1404055023 0.000000 0.241E-02
2 -154.2724030388 0.000000 0.203E-03 -154.1510013586 0.000000 0.808E-03
3 -154.2726373371 0.000000 0.413E-04 -154.1515978339 0.000000 0.135E-03
4 -154.2727060916 0.000000 0.105E-04 -154.1522752684 0.000001 0.142E-03
5 -154.2727243345 0.000000 0.407E-06 -154.1525929709 0.000000 0.969E-05
6 -154.2727254197 0.000000 0.570E-07 -154.1526181785 0.000000 0.101E-05
7 -154.2727255606 0.000000 0.526E-08 -154.1526203677 0.000000 0.669E-07
8 -154.2727255735 0.000000 0.685E-09 -154.1526205189 0.000000 0.463E-08
9 -154.2727255750 0.000000 0.607E-10 -154.1526205291 0.000000 0.307E-09
10 -154.2727255752 0.000000 0.517E-11 -154.1526205299 0.000000 0.347E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 71.191978 GB ] [ VIRT MEM : 81.198830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 351437.790950 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 57.037003 GB ] [ VIRT MEM : 64.430260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 351439.380294 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.2727255751703
* S^2 of state 1 0.9269209096371341E-11
* Energy of state 2 -154.1526205298517
* S^2 of state 2 0.2309372431117558E-08
* Saved determinants 14614218
Using pt2-matching weight in selection
# PT2 weight 1.085772 0.9210037
# Total weight 1.085772 2.049077
.. >>>>> [ RES MEM : 54.471081 GB ] [ VIRT MEM : 59.774677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 351803.883067 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 14324411
.. >>>>> [ RES MEM : 54.471081 GB ] [ VIRT MEM : 59.774677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 351803.914425 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 14324411
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2727255751703
* PT2 Energy denominator -154.1526205298517
.. >>>>> [ RES MEM : 58.217087 GB ] [ VIRT MEM : 63.544235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 351819.091551 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 3835242
.. >>>>> [ RES MEM : 58.217087 GB ] [ VIRT MEM : 63.544235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 351819.099752 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 3835242
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 6013192
* Number of fragmented tasks 72655
* Number of threads for PT2 25
* Memory (Gb) 110.4890671869367
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3684167685 0.438E-02 0.6605238911 0.0158241572 7853.0532
4 -154.3669887527 0.333E-02 0.6508376090 0.0155741706 8556.5652
5 -154.3662386255 0.263E-02 0.6474385941 0.0154146733 9625.5046
6 -154.3653744521 0.230E-02 0.6397492362 0.0152805018 12446.7091
8 -154.3651890221 0.167E-02 0.6379053689 0.0152853070 12583.9942
9 -154.3653776695 0.146E-02 0.6381689292 0.0153277294 13893.7662
10 -154.3651245492 0.133E-02 0.6358002585 0.0153024035 14269.2398
11 -154.3652801255 0.121E-02 0.6371136311 0.0153178449 14753.9593
12 -154.3655164890 0.113E-02 0.6382334033 0.0153781698 15754.3987
13 -154.3659808131 0.107E-02 0.6425496530 0.0154377599 16504.8245
14 -154.3663904132 0.108E-02 0.6454279850 0.0155077952 17704.0959
15 -154.3666872318 0.105E-02 0.6469234411 0.0155653709 18675.4864
16 -154.3668197519 0.986E-03 0.6478705856 0.0155848667 19054.3559
17 -154.3668583448 0.926E-03 0.6472131137 0.0156061411 19892.6032
18 -154.3670915478 0.904E-03 0.6490858249 0.0156365520 21462.6349
19 -154.3669112079 0.862E-03 0.6473235148 0.0156186535 22874.8813
21 -154.3669811074 0.786E-03 0.6480922679 0.0156204473 23216.9497
22 -154.3670257773 0.751E-03 0.6485834521 0.0156207149 24102.7964
23 -154.3670588248 0.718E-03 0.6490278074 0.0156229305 24267.6558
24 -154.3671037534 0.688E-03 0.6492500905 0.0156321973 26507.9822
27 -154.3677460554 0.710E-03 0.6557328235 0.0156947965 28872.8785
29 -154.3677641768 0.713E-03 0.6559838275 0.0156997491 29217.9441
30 -154.3676487968 0.698E-03 0.6551130904 0.0156825084 29842.9404
31 -154.3677289442 0.680E-03 0.6558770434 0.0156914639 31712.4340
33 -154.3677015017 0.643E-03 0.6554861017 0.0156898000 32090.0367
34 -154.3677735329 0.628E-03 0.6559810409 0.0157011022 33046.9213
35 -154.3678337274 0.613E-03 0.6564964584 0.0157116843 33923.6160
36 -154.3676892718 0.613E-03 0.6551935424 0.0156933317 34150.3060
37 -154.3677257255 0.597E-03 0.6555736223 0.0156980134 34629.5063
38 -154.3676244890 0.590E-03 0.6544507447 0.0156922769 35137.0172
39 -154.3675810253 0.564E-03 0.6538709841 0.0156868318 35754.9954
40 -154.3676238625 0.551E-03 0.6543273699 0.0156882934 36420.6477
41 -154.3675633824 0.541E-03 0.6539227364 0.0156769447 37262.0266
42 -154.3675163964 0.530E-03 0.6534285221 0.0156716870 37854.8584
43 -154.3674794515 0.519E-03 0.6528342587 0.0156707615 38584.3467
44 -154.3674913506 0.507E-03 0.6530177299 0.0156698817 39751.9868
47 -154.3674739699 0.491E-03 0.6528204550 0.0156622965 40591.0939
48 -154.3675648123 0.479E-03 0.6539493780 0.0156614919 40912.4320
49 -154.3675979074 0.470E-03 0.6541481182 0.0156683479 41531.0149
50 -154.3676040296 0.461E-03 0.6543832396 0.0156673662 42311.3711
51 -154.3675422835 0.456E-03 0.6540982852 0.0156548153 42940.4184
52 -154.3675198985 0.448E-03 0.6541991581 0.0156472056 43392.3825
53 -154.3675248559 0.439E-03 0.6539543618 0.0156525926 43785.0899
54 -154.3674676751 0.435E-03 0.6535952113 0.0156439619 44973.8775
55 -154.3675544253 0.435E-03 0.6542171502 0.0156570249 45056.1922
56 -154.3675460273 0.428E-03 0.6541059340 0.0156573854 45865.2782
58 -154.3676255888 0.418E-03 0.6546397338 0.0156712848 46398.2078
60 -154.3676557471 0.409E-03 0.6547384962 0.0156774076 46835.5586
61 -154.3676065764 0.406E-03 0.6542353561 0.0156718304 47265.7463
62 -154.3676390993 0.400E-03 0.6542975060 0.0156786417 48981.5550
65 -154.3677811490 0.400E-03 0.6552349588 0.0157025125 49229.1812
67 -154.3677659444 0.390E-03 0.6553132971 0.0156943515 49545.3147
68 -154.3677426204 0.385E-03 0.6551083258 0.0156918533 50075.8694
69 -154.3677692007 0.380E-03 0.6552046337 0.0156968407 50752.0191
70 -154.3677315570 0.377E-03 0.6547410009 0.0156954446 50925.2137
71 -154.3677316889 0.371E-03 0.6547502534 0.0156943879 51756.9919
72 -154.3677316630 0.366E-03 0.6547232816 0.0156936044 51883.3172
73 -154.3676281117 0.353E-03 0.6541519785 0.0156711020 52323.7705
74 -154.3676510171 0.349E-03 0.6543654342 0.0156727787 53014.8048
75 -154.3676300272 0.345E-03 0.6540753321 0.0156724838 53437.6566
76 -154.3676302586 0.340E-03 0.6539950365 0.0156736658 54674.6461
77 -154.3676498131 0.336E-03 0.6541875858 0.0156758782 54781.9701
78 -154.3676435295 0.332E-03 0.6541726618 0.0156743069 56544.3137
82 -154.3675548307 0.319E-03 0.6533018347 0.0156648196 56977.2242
83 -154.3675007421 0.320E-03 0.6528761580 0.0156580187 57079.8287
84 -154.3675412910 0.318E-03 0.6530186599 0.0156676563 59759.1136
87 -154.3675025922 0.311E-03 0.6526890195 0.0156624854 60183.1458
89 -154.3674704163 0.308E-03 0.6523890402 0.0156596969 61042.9939
91 -154.3674780235 0.301E-03 0.6525140253 0.0156618004 61515.7366
92 -154.3674687008 0.283E-03 0.6524111056 0.0156606432 62029.6230
93 -154.3675032980 0.282E-03 0.6526544655 0.0156656950 62369.5752
94 -154.3674849819 0.280E-03 0.6524047559 0.0156646670 62443.8432
95 -154.3674842135 0.277E-03 0.6524968769 0.0156620749 64398.6294
98 -154.3674809556 0.269E-03 0.6527525150 0.0156579264 64574.1263
100 -154.3674803315 0.264E-03 0.6527654034 0.0156574431 65959.3317
104 -154.3674709502 0.255E-03 0.6526988178 0.0156542878 66486.0957
105 -154.3674639545 0.253E-03 0.6525528379 0.0156536278 67240.3565
107 -154.3674483376 0.248E-03 0.6526472307 0.0156478890 67555.6908
108 -154.3674201999 0.248E-03 0.6524279178 0.0156432019 67651.7265
109 -154.3673962015 0.247E-03 0.6522390131 0.0156398757 67999.2208
110 -154.3673759327 0.234E-03 0.6519318053 0.0156421835 68538.2526
111 -154.3673618194 0.232E-03 0.6520024518 0.0156369491 69081.1546
112 -154.3673869844 0.232E-03 0.6521644626 0.0156403417 69190.5170
113 -154.3673654237 0.230E-03 0.6521070254 0.0156357850 69785.8776
114 -154.3673521608 0.229E-03 0.6520024633 0.0156345994 70317.4597
115 -154.3673790126 0.228E-03 0.6523579460 0.0156357027 70923.0278
117 -154.3673597967 0.226E-03 0.6522106944 0.0156320343 71033.2114
118 -154.3673709461 0.225E-03 0.6523453368 0.0156339932 71629.2144
120 -154.3673397607 0.224E-03 0.6521456663 0.0156279306 73867.3294
124 -154.3673209664 0.219E-03 0.6520221397 0.0156262417 74298.7030
125 -154.3673666435 0.222E-03 0.6524071682 0.0156323053 74934.1895
126 -154.3673502827 0.220E-03 0.6523285873 0.0156299226 75367.3800
127 -154.3673871823 0.222E-03 0.6528545230 0.0156317887 75948.2956
128 -154.3673505244 0.212E-03 0.6525728682 0.0156255870 76335.4297
129 -154.3673410530 0.211E-03 0.6524546872 0.0156249877 76527.4009
130 -154.3673482804 0.210E-03 0.6525865916 0.0156250064 76618.7372
131 -154.3673366069 0.208E-03 0.6524779723 0.0156237303 77161.2884
132 -154.3673579224 0.208E-03 0.6525969754 0.0156273184 77280.3050
133 -154.3673371327 0.207E-03 0.6524191728 0.0156239933 77372.3612
134 -154.3673121959 0.207E-03 0.6521298519 0.0156220946 78006.5475
135 -154.3673146504 0.206E-03 0.6520858003 0.0156236367 78392.0651
136 -154.3673231403 0.204E-03 0.6521642233 0.0156242468 78706.4774
137 -154.3673230996 0.203E-03 0.6520646966 0.0156257866 79878.8952
138 -154.3673187319 0.201E-03 0.6520869465 0.0156245697 79964.3350
139 -154.3673233663 0.200E-03 0.6521603680 0.0156242765 80026.9221
140 -154.3673242894 0.199E-03 0.6520795180 0.0156261788 80143.1092
141 -154.3673453650 0.198E-03 0.6521608484 0.0156311686 80692.7499
142 -154.3673210435 0.198E-03 0.6518901335 0.0156290017 81097.7668
143 -154.3673106929 0.197E-03 0.6517471065 0.0156289799 81711.8413
144 -154.3672862890 0.197E-03 0.6515391551 0.0156256641 81817.8466
145 -154.3672820843 0.196E-03 0.6515960693 0.0156234580 82189.9803
146 -154.3673061891 0.196E-03 0.6517796465 0.0156264635 82587.6040
147 -154.3672894957 0.194E-03 0.6517047396 0.0156229274 84601.5218
148 -154.3673122094 0.194E-03 0.6518339580 0.0156265227 84981.6259
152 -154.3672461424 0.193E-03 0.6512512994 0.0156170108 85385.6849
153 -154.3672532905 0.192E-03 0.6513664339 0.0156170704 85868.1873
154 -154.3672505006 0.191E-03 0.6513459757 0.0156166022 86683.4472
155 -154.3672600919 0.190E-03 0.6513794713 0.0156186409 87079.7042
156 -154.3672626562 0.189E-03 0.6514813940 0.0156172754 87749.5989
157 -154.3672627172 0.187E-03 0.6513997960 0.0156191970 88587.2840
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 63.402298 GB ] [ VIRT MEM : 68.390697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 440427.037792 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10499280
.. >>>>> [ RES MEM : 63.402298 GB ] [ VIRT MEM : 68.390697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 440427.060325 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10499280
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 14191707
* Number of fragmented tasks 153244
* Number of threads for PT2 23
* Memory (Gb) 101.9945452421904
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2508515984 0.206E-02 0.6669899577 0.0165809731 14551.6815
4 -154.2509769738 0.141E-02 0.6665039148 0.0165985850 17493.8962
5 -154.2512680254 0.111E-02 0.6704635434 0.0165818562 20671.1539
6 -154.2517392208 0.967E-03 0.6743189166 0.0166632759 21112.0083
7 -154.2514235900 0.874E-03 0.6698084945 0.0166818959 22940.1287
8 -154.2513197649 0.776E-03 0.6697236037 0.0166659431 24966.7599
9 -154.2512792005 0.682E-03 0.6691413227 0.0166627333 27560.1183
10 -154.2512148412 0.594E-03 0.6717965327 0.0165932459 27898.7936
11 -154.2511073562 0.547E-03 0.6693814513 0.0166171257 29244.1090
12 -154.2513522708 0.557E-03 0.6719115481 0.0166365131 31099.0091
13 -154.2511949119 0.536E-03 0.6708912741 0.0166094956 32334.9696
14 -154.2511325656 0.500E-03 0.6705228129 0.0165968744 35129.6408
15 -154.2509354578 0.506E-03 0.6689065134 0.0165711330 35865.3182
16 -154.2507845447 0.494E-03 0.6676091737 0.0165449138 36278.7565
17 -154.2510683953 0.546E-03 0.6699251641 0.0165819954 38580.4955
18 -154.2509206104 0.536E-03 0.6688809006 0.0165592915 38789.0402
19 -154.2509262148 0.507E-03 0.6692380685 0.0165537566 40476.0398
20 -154.2508757593 0.483E-03 0.6696703215 0.0165279599 42662.3524
21 -154.2508605047 0.443E-03 0.6688744545 0.0165364700 42699.1013
22 -154.2507604864 0.434E-03 0.6680044987 0.0165232395 43847.3504
23 -154.2507609845 0.414E-03 0.6685452889 0.0165095611 45386.8218
24 -154.2506578871 0.410E-03 0.6678620069 0.0165000750 47951.4040
25 -154.2507759186 0.411E-03 0.6686955600 0.0165152234 49241.1710
26 -154.2508638343 0.404E-03 0.6692791311 0.0165287798 49779.7759
27 -154.2509225524 0.393E-03 0.6698385925 0.0165334728 50259.6736
28 -154.2509975725 0.386E-03 0.6708038450 0.0165396826 52585.4855
29 -154.2508505266 0.401E-03 0.6693656111 0.0165253099 53905.7388
30 -154.2508557236 0.387E-03 0.6695341875 0.0165235962 55459.0977
31 -154.2508242220 0.379E-03 0.6691501281 0.0165222127 56054.5771
32 -154.2507965905 0.368E-03 0.6689561227 0.0165147347 57509.2338
33 -154.2507938215 0.357E-03 0.6693973080 0.0165050353 58805.9646
34 -154.2507026892 0.358E-03 0.6690088464 0.0164839396 59931.9684
35 -154.2505548926 0.378E-03 0.6677141822 0.0164692175 61768.3555
36 -154.2506363437 0.377E-03 0.6683782040 0.0164791480 63211.4314
37 -154.2505728446 0.358E-03 0.6683462373 0.0164619723 64311.4637
38 -154.2506514980 0.357E-03 0.6690408144 0.0164698752 65591.7446
40 -154.2507677205 0.349E-03 0.6693772275 0.0164940414 66314.7085
41 -154.2508184950 0.344E-03 0.6698899234 0.0164991969 68071.3333
42 -154.2508454489 0.337E-03 0.6699997316 0.0165067703 69612.7335
43 -154.2508523706 0.329E-03 0.6701014027 0.0165084203 70661.3532
44 -154.2509185732 0.328E-03 0.6703836024 0.0165213142 71235.8805
45 -154.2509263494 0.338E-03 0.6705792971 0.0165175482 73409.3058
47 -154.2510303579 0.336E-03 0.6715569375 0.0165263162 74144.1081
48 -154.2510150159 0.330E-03 0.6714159601 0.0165231748 75158.6487
49 -154.2508901797 0.346E-03 0.6705650677 0.0165037104 77586.1179
50 -154.2509810347 0.351E-03 0.6713688787 0.0165135125 78212.5652
51 -154.2510621593 0.354E-03 0.6719529518 0.0165251101 78672.1932
52 -154.2510574171 0.351E-03 0.6721609255 0.0165193601 80167.8747
53 -154.2511096308 0.348E-03 0.6724501795 0.0165279589 80854.7003
54 -154.2511334512 0.343E-03 0.6724585297 0.0165339850 81263.2456
55 -154.2512068370 0.344E-03 0.6731430893 0.0165417144 82133.4080
56 -154.2511406612 0.345E-03 0.6726829704 0.0165295054 82592.3746
57 -154.2510889434 0.342E-03 0.6722380166 0.0165253842 82679.7994
58 -154.2511702594 0.346E-03 0.6730585978 0.0165340013 84760.2445
60 -154.2511720346 0.338E-03 0.6729888757 0.0165376492 85170.9209
61 -154.2511636690 0.332E-03 0.6730519403 0.0165335313 86214.5603
62 -154.2511208410 0.329E-03 0.6726918893 0.0165275188 86965.4605
63 -154.2511301043 0.324E-03 0.6728815230 0.0165278359 87998.8244
64 -154.2511804893 0.323E-03 0.6732988594 0.0165343042 88602.9416
65 -154.2512015620 0.319E-03 0.6735280646 0.0165358725 90415.0600
68 -154.2512149188 0.309E-03 0.6732291560 0.0165435761 92905.9583
70 -154.2511063961 0.299E-03 0.6722749433 0.0165328172 92959.0754
71 -154.2511014129 0.294E-03 0.6724104815 0.0165268220 93571.7908
72 -154.2511485955 0.294E-03 0.6729373238 0.0165309245 93975.9546
73 -154.2511152456 0.292E-03 0.6725757646 0.0165274962 94499.9286
74 -154.2510911798 0.289E-03 0.6725210130 0.0165203163 96036.2654
75 -154.2511120285 0.286E-03 0.6726523059 0.0165224774 96213.6790
76 -154.2510675032 0.286E-03 0.6723556266 0.0165150596 97070.0645
77 -154.2511280110 0.288E-03 0.6730108749 0.0165223556 99561.2865
79 -154.2510428196 0.287E-03 0.6721885117 0.0165137561 **********
80 -154.2510535367 0.284E-03 0.6721667601 0.0165165123 **********
81 -154.2510556731 0.280E-03 0.6723056443 0.0165141014 **********
82 -154.2510504399 0.277E-03 0.6722475094 0.0165128748 **********
83 -154.2510666228 0.274E-03 0.6723538568 0.0165142821 **********
84 -154.2510168452 0.275E-03 0.6720441606 0.0165064882 **********
85 -154.2510303772 0.273E-03 0.6723149408 0.0165066869 **********
86 -154.2510387697 0.269E-03 0.6724799362 0.0165054867 **********
87 -154.2510610925 0.280E-03 0.6726332862 0.0165089453 **********
89 -154.2510754902 0.274E-03 0.6729735423 0.0165052586 **********
90 -154.2510862323 0.271E-03 0.6731873301 0.0165047912 **********
91 -154.2511028261 0.269E-03 0.6732884931 0.0165084383 **********
92 -154.2511529318 0.271E-03 0.6736003299 0.0165180152 **********
93 -154.2511417043 0.268E-03 0.6735750524 0.0165147760 **********
94 -154.2511102449 0.267E-03 0.6733030965 0.0165116623 **********
95 -154.2511296859 0.265E-03 0.6734612915 0.0165157145 **********
96 -154.2511673900 0.265E-03 0.6737248207 0.0165224495 **********
97 -154.2511645145 0.262E-03 0.6736396660 0.0165246668 **********
100 -154.2511561963 0.258E-03 0.6734446527 0.0165244853 **********
103 -154.2511194057 0.253E-03 0.6731792491 0.0165176179 **********
104 -154.2511080373 0.250E-03 0.6729960734 0.0165170023 **********
105 -154.2511020861 0.248E-03 0.6729589167 0.0165163461 **********
106 -154.2511161757 0.246E-03 0.6730291748 0.0165183708 **********
107 -154.2511265245 0.244E-03 0.6730253066 0.0165217010 **********
108 -154.2511100886 0.242E-03 0.6728343937 0.0165213776 **********
109 -154.2511066144 0.240E-03 0.6730621119 0.0165179179 **********
110 -154.2511502129 0.242E-03 0.6735006022 0.0165238060 **********
111 -154.2511697505 0.241E-03 0.6735701085 0.0165308066 **********
113 -154.2511999803 0.238E-03 0.6741079747 0.0165310139 **********
114 -154.2511367565 0.244E-03 0.6735575033 0.0165230418 **********
115 -154.2511544283 0.242E-03 0.6737306485 0.0165253893 **********
117 -154.2511870186 0.241E-03 0.6738397015 0.0165321599 **********
118 -154.2512138185 0.240E-03 0.6741218970 0.0165353134 **********
119 -154.2512107553 0.238E-03 0.6740795319 0.0165351140 **********
120 -154.2512219165 0.237E-03 0.6741992179 0.0165362440 **********
121 -154.2512273198 0.235E-03 0.6743150672 0.0165366866 **********
122 -154.2512061729 0.234E-03 0.6741463300 0.0165332348 **********
124 -154.2512323941 0.231E-03 0.6742248369 0.0165389903 **********
125 -154.2512221313 0.229E-03 0.6741471010 0.0165371215 **********
126 -154.2511948121 0.229E-03 0.6739824981 0.0165321088 **********
127 -154.2512061929 0.227E-03 0.6740574474 0.0165342907 **********
128 -154.2511993673 0.226E-03 0.6740110782 0.0165328177 **********
129 -154.2511955205 0.224E-03 0.6740653706 0.0165301051 **********
131 -154.2512109271 0.221E-03 0.6741584617 0.0165332386 **********
132 -154.2511899095 0.220E-03 0.6740716947 0.0165290806 **********
134 -154.2511257972 0.224E-03 0.6736475090 0.0165184339 **********
135 -154.2511467727 0.223E-03 0.6737031220 0.0165238672 **********
136 -154.2512102851 0.218E-03 0.6741348232 0.0165338524 **********
137 -154.2511814343 0.219E-03 0.6738773385 0.0165302412 **********
138 -154.2511997897 0.218E-03 0.6740933298 0.0165319102 **********
139 -154.2511998893 0.216E-03 0.6739373408 0.0165354260 **********
141 -154.2512090431 0.214E-03 0.6739765010 0.0165384401 **********
142 -154.2512322847 0.213E-03 0.6741953000 0.0165416291 **********
143 -154.2512255710 0.212E-03 0.6742037633 0.0165394281 **********
145 -154.2512351476 0.210E-03 0.6741906416 0.0165413599 **********
146 -154.2511995293 0.211E-03 0.6740435441 0.0165339005 **********
147 -154.2512144615 0.210E-03 0.6742891928 0.0165339750 **********
149 -154.2512236789 0.208E-03 0.6743143307 0.0165365834 **********
150 -154.2512069507 0.207E-03 0.6741600963 0.0165345209 **********
151 -154.2512035712 0.206E-03 0.6741807518 0.0165345258 **********
153 -154.2511527309 0.207E-03 0.6737968521 0.0165268957 **********
154 -154.2511379806 0.206E-03 0.6736928074 0.0165235895 **********
155 -154.2511480633 0.205E-03 0.6738048837 0.0165245990 **********
156 -154.2511364737 0.204E-03 0.6736229457 0.0165250847 **********
157 -154.2511287965 0.203E-03 0.6735810694 0.0165237177 **********
159 -154.2511234134 0.201E-03 0.6734035308 0.0165258691 **********
160 -154.2511084952 0.200E-03 0.6733155565 0.0165226570 **********
163 -154.2510978431 0.197E-03 0.6731753499 0.0165223358 **********
164 -154.2511208759 0.197E-03 0.6733844480 0.0165260391 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.085772 0.9210037
# Total weight 1.085772 2.049077
.. >>>>> [ RES MEM : 61.798389 GB ] [ VIRT MEM : 66.037449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 603418.096440 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 14324411
.. >>>>> [ RES MEM : 61.798389 GB ] [ VIRT MEM : 66.037449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 603418.126480 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 14324411
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.9114152 1.097195
# Total weight 0.9114152 2.441072
Summary at N_det = 14614218
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.27272558 -154.15262053
# Excit. (au) 0.00000000 0.12010505
# Excit. (eV) 0.00000000 3.26822603
# PT2 -0.09453714 0.00018731 -0.09850035 0.00019684
# rPT2 -0.09308326 0.00018443 -0.09689899 0.00019364
#
# E+PT2 -154.36726272 0.00018731 -154.25112088 0.00019684
# E+rPT2 -154.36580883 0.00018443 -154.24951952 0.00019364
# Excit. (au) 0.00000000 0.00026490 0.11614184 0.00027172
# Excit. (eV) 0.00000000 0.00720820 3.16038171 0.00739385
# ============ ============================= =============================
N_det = 14614218
N_states = 2
N_sop = 1070329
* State 1
< S^2 > = 9.269209096371341E-012
E = -154.272725575170
Variance = 0.651399796044668
PT norm = 0.124976785925203
PT2 = -9.453714205918735E-002
rPT2 = -9.308325633914503E-002
E+PT2 = -154.367262717229 +/- 1.873101326603510E-004
E+rPT2 = -154.365808831509 +/- 1.844294920871082E-004
* State 2
< S^2 > = 2.309372431117558E-009
E = -154.152620529852
Variance = 0.673384448048934
PT norm = 0.128553642776313
PT2 = -9.850034606994847E-002
rPT2 = -9.689898958216733E-002
E+PT2 = -154.251120875922 +/- 1.968400797068192E-004
E+rPT2 = -154.249519519434 +/- 1.936399778668721E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.120105045318553 3.26822602678542
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.116141841307792 3.16038171047818
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.116289312075537 3.16439459603229
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.904221353175
Vee = 148.750258025924
Vecp = 0.000000000000000E+000
T = 154.042666115465
State 2
---------
Vnn = 98.8385716366158
Ven = -554.891791973318
Vee = 148.011364521670
Vecp = 0.000000000000000E+000
T = 153.889235285181
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0993 -154.40611378
-0.1255 -154.38558425
-0.1792 -154.38197223
-0.2334 -154.38221816
-0.2939 -154.38180660
-0.3585 -154.38253412
-0.4213 -154.38350219
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1034 -154.33548184 0.07063194 1.92199374
-0.1213 -154.30852183 0.07706242 2.09697596
-0.1709 -154.27744689 0.10452534 2.84428048
-0.2414 -154.26935499 0.11286317 3.07116444
-0.3136 -154.26621415 0.11559245 3.14543197
-0.3734 -154.26458268 0.11795144 3.20962338
-0.4209 -154.26427990 0.11922228 3.24420482
=========== =================== =================== ===================
Wall time: 167:41:21
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