diff --git a/cyclopentadiene/cc-pvdz/cyclopentadiene.nofci.out b/cyclopentadiene/cc-pvdz/cyclopentadiene.nofci.out index 012202f..1de2622 100644 --- a/cyclopentadiene/cc-pvdz/cyclopentadiene.nofci.out +++ b/cyclopentadiene/cc-pvdz/cyclopentadiene.nofci.out @@ -5184,3 +5184,23 @@ Extrapolated energies * Number of unique beta determinants 5209315 * Number of unique alpha determinants 5299359 + +.. >>>>> [ RES MEM : 85.739723 GB ] [ VIRT MEM : 98.708359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 853130.100503 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 167772146 +* Number of threads for diagonalization 72 +* Memory(Gb) 238.1552349925041 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== +Program exited with code 255. +Wall time: 237:00:09 + diff --git a/cyclopentadiene/cc-pvdz/slurm-486827.out b/cyclopentadiene/cc-pvdz/slurm-486827.out index 38c7bd1..2b400c3 100644 --- a/cyclopentadiene/cc-pvdz/slurm-486827.out +++ b/cyclopentadiene/cc-pvdz/slurm-486827.out @@ -39921,3 +39921,2740 @@ 6.20 % in 54249 seconds 6.22 % in 54377 seconds 6.24 % in 54482 seconds + 6.27 % in 54602 seconds + 6.29 % in 54645 seconds + 6.32 % in 54661 seconds + 6.34 % in 54695 seconds + 6.36 % in 54715 seconds + 6.39 % in 54735 seconds + 6.41 % in 54756 seconds + 6.43 % in 54773 seconds + 6.46 % in 54792 seconds + 6.51 % in 54808 seconds + 6.55 % in 54827 seconds + 6.60 % in 54841 seconds + 6.63 % in 54902 seconds + 6.65 % in 55050 seconds + 6.67 % in 55113 seconds + 6.72 % in 55126 seconds + 6.74 % in 55239 seconds + 6.77 % in 55289 seconds + 6.79 % in 55300 seconds + 6.84 % in 55310 seconds + 6.86 % in 55328 seconds + 6.91 % in 55432 seconds + 6.94 % in 55580 seconds + 6.96 % in 55727 seconds + 6.98 % in 55878 seconds + 7.01 % in 56025 seconds + 7.03 % in 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in 168439 seconds +99.14 % in 168454 seconds +99.19 % in 168470 seconds +99.24 % in 168486 seconds +99.29 % in 168501 seconds +99.33 % in 168516 seconds +99.38 % in 168532 seconds +99.43 % in 168548 seconds +99.48 % in 168566 seconds +99.52 % in 168584 seconds +99.57 % in 168600 seconds +99.62 % in 168617 seconds +99.67 % in 168634 seconds +99.71 % in 168653 seconds +99.76 % in 168671 seconds +99.81 % in 168689 seconds +99.83 % in 168699 seconds +99.86 % in 168709 seconds +99.90 % in 168728 seconds +99.93 % in 168738 seconds + slurmstepd: error: Exceeded step memory limit at some point. diff --git a/imidazole/cc-pvdz/imidazole.nofci.out b/imidazole/cc-pvdz/imidazole.nofci.out index b2e377a..6169e05 100644 --- a/imidazole/cc-pvdz/imidazole.nofci.out +++ b/imidazole/cc-pvdz/imidazole.nofci.out @@ -4975,3 +4975,368 @@ Iter Energy S^2 Residual 6 -225.4959857773 0.009939 0.528E-07 7 -225.4959859280 0.009939 0.901E-08 8 -225.4959859580 0.009939 0.196E-08 + 9 -225.4959859638 0.009939 0.425E-09 + 10 -225.4959859651 0.009939 0.807E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 126.194523 GB ] [ VIRT MEM : 151.038361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 673668.829063 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 44.319744 GB ] [ VIRT MEM : 54.160900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 673676.674892 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -225.4959859651402 +* S^2 of state 1 0.9938719652867157E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 42.106415 GB ] [ VIRT MEM : 47.577614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 674674.497024 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 83845222 + +.. >>>>> [ RES MEM : 42.106415 GB ] [ VIRT MEM : 47.577614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 674674.681918 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 83845222 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -225.4959859651402 + +.. >>>>> [ RES MEM : 56.481632 GB ] [ VIRT MEM : 61.955868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 674750.963243 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 83845222 + +.. >>>>> [ RES MEM : 56.481632 GB ] [ VIRT MEM : 61.955868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 674751.144210 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 83845222 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* Number of tasks 85036342 +* Number of fragmented tasks 27562 +* Number of threads for PT2 72 +* Memory (Gb) 26.56890447415412 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5933342647 0.231E-02 0.5722736205 0.0174301516 6586.1975 + 4 -225.5927725146 0.167E-02 0.5698657773 0.0172974849 8239.6084 + 5 -225.5938779632 0.173E-02 0.5789893886 0.0174342898 9757.1534 + 6 -225.5937855220 0.136E-02 0.5790236375 0.0174020817 11396.5856 + 7 -225.5941468140 0.120E-02 0.5806672290 0.0174746011 12804.6130 + 8 -225.5941947961 0.106E-02 0.5808980429 0.0174919382 14362.5955 + 9 -225.5950363644 0.128E-02 0.5852345144 0.0176574365 15915.2379 + 10 -225.5952303296 0.115E-02 0.5858094382 0.0177061291 16524.8957 + 11 -225.5955182530 0.108E-02 0.5880230406 0.0177436061 17164.3077 + 12 -225.5957948615 0.102E-02 0.5882984015 0.0178343003 18313.2106 + 13 -225.5957617625 0.935E-03 0.5889814938 0.0178058205 19192.0605 + 14 -225.5959885816 0.895E-03 0.5897109471 0.0178647609 20544.6656 + 15 -225.5952486434 0.108E-02 0.5849884438 0.0177425149 21703.0034 + 16 -225.5954119531 0.102E-02 0.5857948253 0.0177788555 22014.5936 + 17 -225.5951656929 0.990E-03 0.5844446924 0.0177347191 22475.3154 + 18 -225.5954959170 0.991E-03 0.5873502258 0.0177682931 23466.0641 + 19 -225.5956360216 0.956E-03 0.5889406007 0.0177662254 24783.1165 + 20 -225.5954934042 0.918E-03 0.5882249319 0.0177372969 26142.7594 + 21 -225.5956148126 0.881E-03 0.5891536487 0.0177531668 26463.2850 + 22 -225.5956578143 0.841E-03 0.5894286889 0.0177628942 27446.3388 + 23 -225.5955853897 0.807E-03 0.5894160312 0.0177392274 27948.2167 + 24 -225.5954808229 0.779E-03 0.5887886517 0.0177194560 28837.7085 + 25 -225.5955601984 0.751E-03 0.5892439318 0.0177332535 29308.4895 + 26 -225.5955393283 0.722E-03 0.5894774144 0.0177190708 29684.5307 + 27 -225.5956610072 0.712E-03 0.5898992674 0.0177482944 31021.4168 + 28 -225.5956221763 0.687E-03 0.5895354239 0.0177464086 32155.7295 + 29 -225.5954390714 0.688E-03 0.5883868076 0.0177156248 33294.9767 + 30 -225.5954338713 0.665E-03 0.5885708127 0.0177081207 34467.6935 + 31 -225.5954001208 0.644E-03 0.5887405601 0.0176915607 34861.4416 + 32 -225.5952638874 0.638E-03 0.5878978120 0.0176696842 36047.7536 + 33 -225.5951831797 0.630E-03 0.5870433705 0.0176655152 36549.3885 + 34 -225.5952437286 0.614E-03 0.5876184907 0.0176689604 37710.9594 + 35 -225.5952763637 0.591E-03 0.5874819737 0.0176833496 38246.2815 + 36 -225.5952921885 0.574E-03 0.5873611466 0.0176917204 38962.7025 + 37 -225.5951885831 0.568E-03 0.5866211299 0.0176767760 39456.7467 + 38 -225.5949848403 0.590E-03 0.5854217565 0.0176417815 39777.7725 + 39 -225.5949955253 0.574E-03 0.5856773671 0.0176378576 40330.0284 + 40 -225.5949782761 0.555E-03 0.5852357191 0.0176434238 40846.9526 + 41 -225.5948864618 0.549E-03 0.5848044503 0.0176243826 41855.8365 + 42 -225.5948463816 0.537E-03 0.5846149108 0.0176150329 42808.1605 + 43 -225.5948956143 0.527E-03 0.5852097445 0.0176149056 43855.7986 + 44 -225.5948809282 0.515E-03 0.5849717089 0.0176161877 44115.4377 + 45 -225.5949119525 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0.5844672097 0.0175959939 99277.0099 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 57.193314 GB ] [ VIRT MEM : 63.479919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 774339.998011 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 83845222 + +.. >>>>> [ RES MEM : 57.193314 GB ] [ VIRT MEM : 63.479919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 774340.172051 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 83845222 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8718884073399830 + +Summary at N_det = 83886080 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.49598597 +# PT2 -0.09877811 0.00019620 +# rPT2 -0.09707007 0.00019280 +# +# E+PT2 -225.59476408 0.00019620 +# E+rPT2 -225.59305603 0.00019280 +# ============ ============================= + + N_det = 83886080 + N_states = 1 + + * State 1 + < S^2 > = 9.938719652867157E-003 + E = -225.495985965140 + Variance = 0.584467209703419 + PT norm = 0.132649892180279 + PT2 = -9.877811049110637E-002 + rPT2 = -9.707006619884163E-002 + E+PT2 = -225.594764075631 +/- 1.961952951735883E-004 + E+rPT2 = -225.593056031339 +/- 1.928027393489797E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.081268603669 + Vee = 238.834084893598 + Vecp = 0.000000000000000E+000 + T = 225.246848023868 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1042 -225.61501604 + -0.1086 -225.60794254 + -0.1106 -225.60795170 + -0.1122 -225.60773828 + -0.1140 -225.60615323 + -0.1155 -225.60461975 + -0.1178 -225.60604440 + =========== =================== + +* Number of unique beta determinants 4407387 +* Number of unique alpha determinants 4404695 diff --git a/imidazole/cc-pvdz/slurm-487471.out b/imidazole/cc-pvdz/slurm-487471.out index fc00e72..d86c756 100644 --- a/imidazole/cc-pvdz/slurm-487471.out +++ b/imidazole/cc-pvdz/slurm-487471.out @@ -35546,3 +35546,10952 @@ 93.57 % in 37808 seconds 93.66 % in 37820 seconds 93.76 % in 37834 seconds +93.81 % in 37872 seconds +93.85 % in 37914 seconds +93.90 % in 37957 seconds +93.95 % in 37986 seconds +94.04 % in 38000 seconds +94.14 % in 38011 seconds +94.24 % in 38021 seconds +94.33 % in 38031 seconds +94.43 % in 38041 seconds +94.52 % in 38052 seconds +94.66 % in 38067 seconds +94.76 % in 38077 seconds +94.85 % in 38088 seconds +94.95 % in 38102 seconds +95.05 % in 38117 seconds +95.09 % in 38159 seconds +95.14 % in 38203 seconds +95.19 % in 38245 seconds +95.24 % in 38268 seconds +95.33 % in 38282 seconds +95.43 % in 38292 seconds +95.52 % in 38303 seconds +95.62 % in 38313 seconds +95.76 % in 38328 seconds +95.90 % in 38342 seconds +96.00 % in 38352 seconds +96.09 % in 38362 seconds +96.19 % in 38373 seconds +96.28 % in 38387 seconds +96.33 % in 38410 seconds +96.38 % in 38459 seconds +96.43 % in 38506 seconds +96.47 % in 38529 seconds +96.57 % in 38542 seconds +96.67 % in 38552 seconds +96.81 % in 38566 seconds +96.95 % in 38579 seconds +97.05 % in 38589 seconds +97.14 % in 38599 seconds +97.24 % in 38611 seconds +97.33 % in 38624 seconds +97.38 % in 38665 seconds +97.43 % in 38715 seconds +97.47 % in 38758 seconds +97.52 % in 38781 seconds +97.62 % in 38795 seconds +97.71 % in 38805 seconds +97.81 % in 38815 seconds +97.90 % in 38825 seconds +98.05 % in 38840 seconds +98.14 % in 38850 seconds +98.24 % in 38860 seconds +98.33 % in 38872 seconds +98.43 % in 38883 seconds +98.52 % in 38896 seconds +98.57 % in 38906 seconds +98.62 % in 38950 seconds +98.67 % in 38994 seconds +98.71 % in 39035 seconds +98.76 % in 39057 seconds +98.86 % in 39071 seconds +98.95 % in 39081 seconds +99.05 % in 39091 seconds +99.14 % in 39101 seconds +99.24 % in 39111 seconds +99.38 % in 39125 seconds +99.48 % in 39136 seconds +99.57 % in 39146 seconds +99.67 % in 39158 seconds +99.76 % in 39170 seconds +99.86 % in 39184 seconds + 0.05 % in 71 seconds + 0.10 % in 107 seconds + 0.14 % in 153 seconds + 0.19 % in 207 seconds + 0.24 % in 254 seconds + 0.29 % in 290 seconds + 0.33 % in 335 seconds + 0.38 % in 381 seconds + 0.43 % in 421 seconds + 0.48 % in 465 seconds + 0.52 % in 515 seconds + 0.57 % in 558 seconds + 0.62 % in 599 seconds + 0.67 % in 646 seconds + 0.71 % in 691 seconds + 0.76 % in 734 seconds + 0.81 % in 778 seconds + 0.86 % in 821 seconds + 0.91 % in 865 seconds + 0.95 % in 910 seconds + 1.00 % in 953 seconds + 1.05 % in 997 seconds + 1.10 % in 1041 seconds + 1.14 % in 1085 seconds + 1.19 % in 1132 seconds + 1.24 % in 1174 seconds + 1.29 % in 1215 seconds + 1.33 % in 1256 seconds + 1.38 % in 1298 seconds + 1.43 % in 1337 seconds + 1.48 % in 1384 seconds + 1.52 % in 1427 seconds + 1.57 % in 1466 seconds + 1.62 % in 1503 seconds + 1.67 % in 1553 seconds + 1.72 % in 1831 seconds + 1.76 % in 2106 seconds + 1.81 % in 2371 seconds + 1.86 % in 2647 seconds + 1.91 % in 2912 seconds + 1.95 % in 3194 seconds + 2.00 % in 3466 seconds + 2.05 % in 3733 seconds + 2.10 % in 4002 seconds + 2.14 % in 4280 seconds + 2.19 % in 4553 seconds + 2.24 % in 4830 seconds + 2.29 % in 5090 seconds + 2.33 % in 5359 seconds + 2.38 % in 5646 seconds + 2.43 % in 5903 seconds + 2.48 % in 6188 seconds + 2.53 % in 6464 seconds + 2.57 % in 6732 seconds + 2.62 % in 6996 seconds + 2.67 % in 7274 seconds + 2.72 % in 7559 seconds + 2.76 % in 7819 seconds + 2.81 % in 8087 seconds + 2.86 % in 8350 seconds + 2.91 % in 8620 seconds + 2.95 % in 8895 seconds + 3.00 % in 9086 seconds + 3.05 % in 9133 seconds + 3.10 % in 9155 seconds + 3.14 % in 9166 seconds + 3.19 % in 9184 seconds + 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9.06 % in 62473 seconds + 9.08 % in 62616 seconds + 9.10 % in 62722 seconds + 9.15 % in 62790 seconds + 9.18 % in 62930 seconds + 9.20 % in 63057 seconds + 9.22 % in 63105 seconds + 9.25 % in 63115 seconds + 9.29 % in 63250 seconds + 9.32 % in 63403 seconds + 9.34 % in 63554 seconds + 9.37 % in 63686 seconds + 9.39 % in 63832 seconds + 9.41 % in 63912 seconds + 9.46 % in 64028 seconds + 9.49 % in 64176 seconds + 9.51 % in 64303 seconds + 9.53 % in 64445 seconds + 9.56 % in 64483 seconds + 9.58 % in 64589 seconds + 9.60 % in 64720 seconds + 9.63 % in 64849 seconds + 9.65 % in 64985 seconds + 9.68 % in 65047 seconds + 9.70 % in 65178 seconds + 9.72 % in 65260 seconds + 9.75 % in 65402 seconds + 9.77 % in 65522 seconds + 9.80 % in 65611 seconds + 9.82 % in 65734 seconds + 9.84 % in 65870 seconds + 9.87 % in 65972 seconds + 9.89 % in 66089 seconds + 9.91 % in 66209 seconds +slurmstepd: error: *** JOB 487471 ON olympecomp220 CANCELLED AT 2020-11-07T21:09:11 DUE TO TIME LIMIT *** diff --git a/imidazole/cc-pvtz/imidazole.nofci.out b/imidazole/cc-pvtz/imidazole.nofci.out index 1e316d0..ee14ece 100644 --- a/imidazole/cc-pvtz/imidazole.nofci.out +++ b/imidazole/cc-pvtz/imidazole.nofci.out @@ -4131,3 +4131,254 @@ Iter Energy S^2 Residual 64 -225.8073980383 0.597E-03 1.0203623660 0.0216640316 46199.7207 67 -225.8073315750 0.588E-03 1.0199391001 0.0216521564 46445.5184 68 -225.8073940905 0.583E-03 1.0204088638 0.0216611966 46801.3045 + 69 -225.8074089518 0.575E-03 1.0205705339 0.0216623259 50779.6661 + 77 -225.8075272741 0.526E-03 1.0217334707 0.0216773853 50856.5104 + 78 -225.8074888399 0.521E-03 1.0213199639 0.0216731610 51361.0144 + 79 -225.8074700025 0.515E-03 1.0212553896 0.0216695690 52074.7814 + 81 -225.8073359771 0.515E-03 1.0203920570 0.0216493587 52253.1684 + 82 -225.8074055543 0.505E-03 1.0210873272 0.0216556203 52945.7546 + 83 -225.8073725268 0.500E-03 1.0206623658 0.0216535566 54379.9115 + 86 -225.8074215762 0.504E-03 1.0211327302 0.0216580078 54455.5366 + 87 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85413.8384 + 180 -225.8077158842 0.309E-03 1.0238327298 0.0216880058 85941.2604 + 183 -225.8076299602 0.304E-03 1.0229908837 0.0216795808 86374.9930 + 185 -225.8076353553 0.301E-03 1.0230771023 0.0216792310 87425.2345 + 190 -225.8076378374 0.295E-03 1.0231319466 0.0216797262 87788.1684 + 191 -225.8076397721 0.294E-03 1.0231783378 0.0216795922 87986.0904 + 192 -225.8076263704 0.292E-03 1.0230844913 0.0216773584 88172.2904 + 193 -225.8075988266 0.292E-03 1.0228381851 0.0216739334 88603.9493 + 194 -225.8075949435 0.291E-03 1.0227916156 0.0216737336 89131.0326 + 195 -225.8076266104 0.291E-03 1.0230120702 0.0216784698 89205.9155 + 196 -225.8076339553 0.290E-03 1.0229957025 0.0216812718 89568.8178 + 197 -225.8076474311 0.290E-03 1.0231802602 0.0216813173 89761.7865 + 198 -225.8076035116 0.291E-03 1.0228100885 0.0216755357 89923.7995 + 199 -225.8076093814 0.290E-03 1.0229014260 0.0216755412 90082.8936 + 201 -225.8075970124 0.287E-03 1.0226939317 0.0216754050 90306.9293 + 202 -225.8075729801 0.287E-03 1.0225302952 0.0216717544 90541.3638 + 203 -225.8075796650 0.286E-03 1.0225287815 0.0216738481 90977.6975 + 204 -225.8075447022 0.286E-03 1.0222073757 0.0216697397 91018.1159 + 205 -225.8075606529 0.285E-03 1.0223181606 0.0216723432 91800.5926 + 208 -225.8075346857 0.283E-03 1.0222089726 0.0216682200 91979.9579 + 209 -225.8075186324 0.282E-03 1.0220631458 0.0216662646 92011.7299 + 210 -225.8075110255 0.281E-03 1.0219928573 0.0216654073 92122.7041 + 211 -225.8075577184 0.283E-03 1.0223151615 0.0216726987 92437.9209 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 28.259693 GB ] [ VIRT MEM : 31.596558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295236.928269 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10484155 + +.. >>>>> [ RES MEM : 28.259693 GB ] [ VIRT MEM : 31.596558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295236.951578 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10484155 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8468924695011135 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.66524797 +# PT2 -0.14230975 0.00028309 +# rPT2 -0.13929094 0.00027708 +# +# E+PT2 -225.80755772 0.00028309 +# E+rPT2 -225.80453891 0.00027708 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 6.739574335742812E-003 + E = -225.665247966274 + Variance = 1.02231516145131 + PT norm = 0.147216502823295 + PT2 = -0.142309752140456 + rPT2 = -0.139290941532493 + E+PT2 = -225.807557718415 +/- 2.830878237453401E-004 + E+rPT2 = -225.804538907807 +/- 2.770826940022690E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.541363040723 + Vee = 238.886396596071 + Vecp = 0.000000000000000E+000 + T = 225.485368757314 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1452 -225.82239150 + -0.1512 -225.83182517 + -0.1613 -225.82381645 + -0.1773 -225.82255064 + -0.2048 -225.81797984 + -0.2427 -225.81592183 + -0.2889 -225.81672145 + =========== =================== + +* Number of unique beta determinants 1394834 +* Number of unique alpha determinants 1347844 + +.. >>>>> [ RES MEM : 33.956139 GB ] [ VIRT MEM : 39.301834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 307906.962580 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 72 +* Memory(Gb) 33.42967630550265 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.6652479664 0.006740 0.157E-02 + 2 -225.6730475412 0.008301 0.184E-03 + 3 -225.6733009327 0.008444 0.244E-04 + 4 -225.6733476842 0.008579 0.204E-05 + 5 -225.6733545055 0.008627 0.323E-06 + 6 -225.6733556051 0.008635 0.611E-07 + 7 -225.6733558215 0.008638 0.111E-07 + 8 -225.6733558677 0.008639 0.242E-08 + 9 -225.6733558780 0.008639 0.545E-09 + 10 -225.6733558805 0.008639 0.134E-09 + 11 -225.6733558811 0.008639 0.371E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 55.185329 GB ] [ VIRT MEM : 63.340176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 444041.877318 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 33.779224 GB ] [ VIRT MEM : 39.118965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 444044.157163 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -225.6733558811437 +* S^2 of state 1 0.8638510837672900E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 31.531132 GB ] [ VIRT MEM : 34.825771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 444450.790815 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20967422 + +.. >>>>> [ RES MEM : 31.531384 GB ] [ VIRT MEM : 34.825771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 444450.836414 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20967422 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -225.6733558811437 + +.. >>>>> [ RES MEM : 37.510578 GB ] [ VIRT MEM : 40.806072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 444472.659198 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20967422 + +.. >>>>> [ RES MEM : 37.510578 GB ] [ VIRT MEM : 40.806072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 444472.702845 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20967422 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* Number of tasks 22563578 +* Number of fragmented tasks 41680 +* Number of threads for PT2 72 +* Memory (Gb) 224.5760176701099 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +Program exited with code 255. +Wall time: 123:29:46 + diff --git a/imidazole/cc-pvtz/slurm-487477.out b/imidazole/cc-pvtz/slurm-487477.out index fef26be..f8b978e 100644 --- a/imidazole/cc-pvtz/slurm-487477.out +++ b/imidazole/cc-pvtz/slurm-487477.out @@ -53496,3 +53496,8278 @@ 4.58 % in 49653 seconds 4.58 % in 49663 seconds 4.58 % in 49673 seconds + 4.58 % in 49683 seconds + 4.58 % in 49694 seconds + 4.58 % in 49704 seconds + 4.58 % in 49714 seconds + 4.59 % in 49724 seconds + 4.59 % in 49734 seconds + 4.59 % in 49744 seconds + 4.59 % in 49754 seconds + 4.59 % in 49764 seconds + 4.59 % in 49774 seconds + 4.59 % in 49784 seconds + 4.60 % in 49794 seconds + 4.60 % in 49804 seconds + 4.60 % in 49815 seconds + 4.60 % in 49825 seconds + 4.60 % in 49835 seconds + 4.60 % in 49845 seconds + 4.61 % in 49855 seconds + 4.61 % in 49866 seconds + 4.61 % in 49877 seconds + 4.61 % in 49887 seconds + 4.61 % in 49897 seconds + 4.61 % in 49907 seconds + 4.62 % in 49917 seconds + 4.62 % in 49927 seconds + 4.62 % in 49937 seconds + 4.62 % in 49947 seconds + 4.62 % in 49957 seconds + 4.62 % in 49967 seconds + 4.63 % in 49978 seconds + 4.63 % in 49988 seconds + 4.63 % in 50002 seconds + 4.63 % in 50016 seconds + 4.63 % in 50027 seconds + 4.63 % in 50038 seconds + 4.63 % in 50050 seconds + 4.63 % in 50061 seconds + 4.63 % in 50071 seconds + 4.63 % in 50083 seconds + 4.63 % in 50093 seconds + 4.63 % in 50103 seconds + 4.63 % in 50113 seconds + 4.63 % in 50124 seconds + 4.63 % in 50134 seconds + 4.63 % in 50145 seconds + 4.63 % in 50156 seconds + 4.63 % in 50167 seconds + 4.63 % in 50178 seconds + 4.63 % in 50188 seconds + 4.63 % in 50198 seconds + 4.63 % in 50210 seconds + 4.63 % in 50220 seconds + 4.63 % in 50230 seconds + 4.63 % in 50241 seconds + 4.63 % in 50251 seconds + 4.63 % in 50261 seconds + 4.64 % in 50271 seconds + 4.64 % in 50281 seconds + 4.64 % in 50291 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+94.68 % in 11704 seconds +95.06 % in 11722 seconds +95.25 % in 11768 seconds +95.44 % in 11809 seconds +95.82 % in 11823 seconds +96.01 % in 11834 seconds +96.20 % in 11875 seconds +96.39 % in 11922 seconds +96.77 % in 11936 seconds +96.96 % in 11956 seconds +97.15 % in 12004 seconds +97.34 % in 12043 seconds +97.72 % in 12058 seconds +97.91 % in 12079 seconds +98.10 % in 12127 seconds +98.29 % in 12157 seconds +98.67 % in 12173 seconds +98.86 % in 12211 seconds +99.05 % in 12258 seconds +99.43 % in 12276 seconds + slurmstepd: error: Exceeded step memory limit at some point. +slurmstepd: error: Exceeded job memory limit at some point. diff --git a/pyrazine/cc-pvdz/pyrazine.nofci.out b/pyrazine/cc-pvdz/pyrazine.nofci.out index 3d99cad..2084fc6 100644 --- a/pyrazine/cc-pvdz/pyrazine.nofci.out +++ b/pyrazine/cc-pvdz/pyrazine.nofci.out @@ -4294,3 +4294,572 @@ Iter Energy S^2 Residual 7 -263.1298138351 0.009156 0.982E-08 8 -263.1298138687 0.009163 0.229E-08 9 -263.1298138745 0.009166 0.421E-09 + 10 -263.1298138755 0.009167 0.856E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.738914 GB ] [ VIRT MEM : 48.163441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52786.963228 s ] [ CPU TIME: 3682456.837247 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.270718 GB ] [ VIRT MEM : 23.944672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52788.958392 s ] [ CPU TIME: 3682463.938932 s ] <<<<< .. + +* Energy of state 1 -263.1298138755487 +* S^2 of state 1 0.9167076744309265E-02 +* Saved determinants 20971204 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.770748 GB ] [ VIRT MEM : 18.941067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53051.559828 s ] [ CPU TIME: 3685498.748147 s ] <<<<< .. + +* Number of generators 20946908 + +.. >>>>> [ RES MEM : 13.770748 GB ] [ VIRT MEM : 18.941067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53051.607108 s ] [ CPU TIME: 3685502.144285 s ] <<<<< .. + +* Number of selectors 20946908 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.1298138755487 + +.. >>>>> [ RES MEM : 17.440250 GB ] [ VIRT MEM : 22.611984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53068.047129 s ] [ CPU TIME: 3686203.150735 s ] <<<<< .. + +* Number of generators 20946908 + +.. >>>>> [ RES MEM : 17.440250 GB ] [ VIRT MEM : 22.611984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53068.092892 s ] [ CPU TIME: 3686203.196328 s ] <<<<< .. + +* Number of selectors 20946908 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 22413693 +* Number of fragmented tasks 25323 +* Number of threads for PT2 72 +* Memory (Gb) 34.76230864658952 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.2679429830 0.188E-02 0.8059231156 0.0250814313 1682.1568 + 4 -263.2681651025 0.129E-02 0.8049115732 0.0252097858 2120.3737 + 5 -263.2706650390 0.281E-02 0.8204155488 0.0256501491 2439.7779 + 6 -263.2704255709 0.228E-02 0.8186795026 0.0256267692 2860.0632 + 7 -263.2703816606 0.191E-02 0.8189704240 0.0256226551 3158.9129 + 8 -263.2702957502 0.169E-02 0.8212201377 0.0255031227 3495.6141 + 9 -263.2701302124 0.148E-02 0.8204567683 0.0254723737 3800.4322 + 10 -263.2703466603 0.134E-02 0.8217539314 0.0255089238 3974.6830 + 11 -263.2697616417 0.135E-02 0.8164749790 0.0254701487 4092.0020 + 12 -263.2701463183 0.129E-02 0.8181790915 0.0255580093 4411.7248 + 13 -263.2703127172 0.122E-02 0.8196825954 0.0255645287 4549.2260 + 14 -263.2704317010 0.113E-02 0.8195478379 0.0256034604 4933.6960 + 15 -263.2703475348 0.108E-02 0.8190004363 0.0255921704 5172.3690 + 17 -263.2702454205 0.948E-03 0.8180245962 0.0255782195 5332.9165 + 18 -263.2703773201 0.903E-03 0.8184765381 0.0256079322 5669.1808 + 19 -263.2703776780 0.878E-03 0.8183192705 0.0256144048 5836.9788 + 20 -263.2704116120 0.833E-03 0.8186191245 0.0256190214 6235.7350 + 21 -263.2704282910 0.792E-03 0.8187178061 0.0256215026 6250.6193 + 22 -263.2705875322 0.772E-03 0.8194100189 0.0256552295 6411.4062 + 23 -263.2706470151 0.740E-03 0.8195963180 0.0256729094 6481.9946 + 24 -263.2704317403 0.741E-03 0.8182073494 0.0256380884 6717.8164 + 25 -263.2702798040 0.729E-03 0.8169500567 0.0256264346 6832.3693 + 26 -263.2700858436 0.727E-03 0.8162297004 0.0255810664 6844.9254 + 27 -263.2699155329 0.720E-03 0.8152948252 0.0255460091 7255.2012 + 28 -263.2698839937 0.695E-03 0.8151811534 0.0255429550 7503.3223 + 29 -263.2699602147 0.674E-03 0.8154651523 0.0255634715 7789.1601 + 30 -263.2700837141 0.663E-03 0.8159559251 0.0255901211 7924.5964 + 31 -263.2702644704 0.667E-03 0.8171764575 0.0256186131 8044.1320 + 32 -263.2700377215 0.673E-03 0.8155711836 0.0255814214 8357.8930 + 33 -263.2702510486 0.687E-03 0.8169086008 0.0256145256 8428.8299 + 34 -263.2702116168 0.668E-03 0.8169240558 0.0256002402 8789.5304 + 35 -263.2702544818 0.649E-03 0.8169384714 0.0256141175 8813.0260 + 36 -263.2702716694 0.631E-03 0.8172296818 0.0256144849 8892.4878 + 37 -263.2703725862 0.649E-03 0.8177071483 0.0256323183 9026.3405 + 38 -263.2703662223 0.632E-03 0.8178248867 0.0256256916 9064.9340 + 39 -263.2703369470 0.616E-03 0.8173694612 0.0256283531 9219.7690 + 41 -263.2704148863 0.588E-03 0.8175530643 0.0256500291 9517.4081 + 42 -263.2703884503 0.569E-03 0.8173258280 0.0256465839 9749.4568 + 43 -263.2705305392 0.574E-03 0.8182440366 0.0256706290 10069.1979 + 45 -263.2705899827 0.559E-03 0.8183545842 0.0256860229 10270.3113 + 46 -263.2707221199 0.553E-03 0.8189652904 0.0257163614 10301.7593 + 47 -263.2708225227 0.550E-03 0.8196118485 0.0257321524 10410.9456 + 48 -263.2707955321 0.539E-03 0.8192932751 0.0257326308 10646.4858 + 49 -263.2709222865 0.532E-03 0.8203149714 0.0257457209 10691.2353 + 50 -263.2710607616 0.539E-03 0.8211513527 0.0257681235 10850.4229 + 51 -263.2710863889 0.529E-03 0.8212164471 0.0257734901 10924.2910 + 52 -263.2710474101 0.520E-03 0.8212798768 0.0257576483 11034.5842 + 53 -263.2709008030 0.512E-03 0.8207007109 0.0257214269 11055.8041 + 54 -263.2708333817 0.507E-03 0.8201773544 0.0257133976 11179.4910 + 55 -263.2708513918 0.498E-03 0.8204963529 0.0257103883 11344.6839 + 56 -263.2708432189 0.489E-03 0.8205234421 0.0257062088 11406.5659 + 58 -263.2707045110 0.486E-03 0.8197572109 0.0256818908 11654.8299 + 61 -263.2707935556 0.474E-03 0.8199530535 0.0257083778 11665.7109 + 62 -263.2708334990 0.468E-03 0.8201579414 0.0257149029 11735.6023 + 63 -263.2708534266 0.461E-03 0.8204884639 0.0257114343 11964.8916 + 67 -263.2708013308 0.437E-03 0.8199452765 0.0257100566 12038.3365 + 68 -263.2708808650 0.438E-03 0.8205610623 0.0257196598 12212.4861 + 69 -263.2709519086 0.438E-03 0.8210088149 0.0257314861 12289.7379 + 71 -263.2708242026 0.426E-03 0.8203312039 0.0257083060 12432.0470 + 72 -263.2708393638 0.420E-03 0.8204541465 0.0257097162 12434.0749 + 73 -263.2708129834 0.415E-03 0.8203248309 0.0257046962 12625.9641 + 74 -263.2708090497 0.409E-03 0.8201702101 0.0257076666 12701.0913 + 75 -263.2709435255 0.426E-03 0.8210282262 0.0257297858 12808.5650 + 76 -263.2709571435 0.420E-03 0.8212339204 0.0257294221 12927.4422 + 77 -263.2710024295 0.412E-03 0.8217313435 0.0257315291 13081.6970 + 79 -263.2709251698 0.409E-03 0.8211157317 0.0257230120 13114.5740 + 80 -263.2708530102 0.410E-03 0.8206408432 0.0257112621 13256.8317 + 81 -263.2709411912 0.415E-03 0.8211299708 0.0257270476 13406.3555 + 84 -263.2709276485 0.402E-03 0.8211534810 0.0257205759 13504.5069 + 85 -263.2708522433 0.404E-03 0.8206624174 0.0257086574 13561.0955 + 86 -263.2708013597 0.395E-03 0.8205469646 0.0256939988 13755.8909 + 87 -263.2707546693 0.394E-03 0.8203389294 0.0256843041 13779.5780 + 89 -263.2708599130 0.392E-03 0.8210305872 0.0257010585 13927.2843 + 91 -263.2709250114 0.391E-03 0.8215471715 0.0257092084 14046.3311 + 92 -263.2708435769 0.390E-03 0.8213020752 0.0256873003 14173.2229 + 93 -263.2708821886 0.388E-03 0.8216611589 0.0256899922 14220.9594 + 94 -263.2709260755 0.386E-03 0.8218997030 0.0256972395 14297.1479 + 95 -263.2708949989 0.383E-03 0.8216715433 0.0256930030 14317.8560 + 96 -263.2709752382 0.388E-03 0.8222241487 0.0257053015 14410.3219 + 97 -263.2709620613 0.384E-03 0.8221881670 0.0257026087 14478.6632 + 100 -263.2709998353 0.383E-03 0.8224830070 0.0257074882 14617.0302 + 101 -263.2710621795 0.384E-03 0.8228619262 0.0257184327 14706.5562 + 103 -263.2710967736 0.379E-03 0.8232188131 0.0257213565 14759.1884 + 104 -263.2711036519 0.368E-03 0.8233226984 0.0257194948 14867.6276 + 105 -263.2710691088 0.366E-03 0.8231432924 0.0257139461 14985.7959 + 106 -263.2710524422 0.363E-03 0.8229275418 0.0257140197 14988.3901 + 107 -263.2710652804 0.359E-03 0.8229335907 0.0257182615 15123.3695 + 110 -263.2710430482 0.355E-03 0.8227429827 0.0257145931 15190.5316 + 111 -263.2710450764 0.351E-03 0.8226922325 0.0257167485 15227.2759 + 112 -263.2710212910 0.349E-03 0.8226937315 0.0257085860 15294.9296 + 113 -263.2710374333 0.346E-03 0.8227992847 0.0257112183 15408.0236 + 115 -263.2710474668 0.342E-03 0.8229956929 0.0257089013 15567.4936 + 117 -263.2710755385 0.336E-03 0.8233261369 0.0257087815 15584.7631 + 118 -263.2710622689 0.334E-03 0.8232029727 0.0257075868 15589.9439 + 119 -263.2710346507 0.332E-03 0.8230107414 0.0257041086 15656.6079 + 120 -263.2710145198 0.330E-03 0.8230506434 0.0256965993 15779.8140 + 121 -263.2710357118 0.328E-03 0.8231585996 0.0256999107 15806.0216 + 122 -263.2710334846 0.325E-03 0.8230646586 0.0257023923 15931.3810 + 123 -263.2710250709 0.323E-03 0.8229690460 0.0257017763 15964.9204 + 124 -263.2710517036 0.321E-03 0.8231474555 0.0257058575 16139.7240 + 125 -263.2710371074 0.319E-03 0.8230566742 0.0257027602 16144.2007 + 126 -263.2710370593 0.316E-03 0.8231122293 0.0257017889 16328.3982 + 127 -263.2710154516 0.314E-03 0.8229917741 0.0256977588 16377.3445 + 128 -263.2710315695 0.312E-03 0.8231559265 0.0256989603 16436.2781 + 131 -263.2711064439 0.319E-03 0.8235420193 0.0257140832 16627.3433 + 133 -263.2711458236 0.319E-03 0.8236315666 0.0257243079 16667.3232 + 134 -263.2711454060 0.317E-03 0.8237248742 0.0257217787 16689.7290 + 135 -263.2711807813 0.316E-03 0.8239155477 0.0257282312 16731.5051 + 136 -263.2711867172 0.314E-03 0.8239975642 0.0257278529 16764.8805 + 137 -263.2711717324 0.312E-03 0.8239053500 0.0257248286 16886.8350 + 138 -263.2711593547 0.311E-03 0.8236975940 0.0257273678 16985.8193 + 140 -263.2711722045 0.306E-03 0.8236257405 0.0257333400 17013.0443 + 141 -263.2711497596 0.305E-03 0.8234516093 0.0257303441 17088.7781 + 142 -263.2712182404 0.311E-03 0.8238640920 0.0257427584 17110.5689 + 143 -263.2711879120 0.310E-03 0.8237100072 0.0257373784 17226.0695 + 144 -263.2711514279 0.310E-03 0.8235322063 0.0257296204 17300.6053 + 145 -263.2711189342 0.309E-03 0.8233085728 0.0257247104 17320.6458 + 146 -263.2711343277 0.308E-03 0.8234630538 0.0257257524 17408.5062 + 148 -263.2710728743 0.303E-03 0.8232701019 0.0257112722 17460.3039 + 150 -263.2710960451 0.300E-03 0.8234530627 0.0257146402 17537.1115 + 151 -263.2711387223 0.301E-03 0.8237242282 0.0257212956 17641.9797 + 152 -263.2711515996 0.299E-03 0.8238212424 0.0257233628 17645.5831 + 153 -263.2711821869 0.299E-03 0.8240002428 0.0257283347 17813.0818 + 154 -263.2711541368 0.298E-03 0.8238947136 0.0257223131 17848.1572 + 155 -263.2711479949 0.297E-03 0.8238840483 0.0257204945 17940.9163 + 156 -263.2711388727 0.295E-03 0.8238991924 0.0257172884 18024.3283 + 158 -263.2711645338 0.292E-03 0.8239389693 0.0257252030 18103.0946 + 159 -263.2711370232 0.290E-03 0.8237226543 0.0257219977 18169.0104 + 160 -263.2711314236 0.289E-03 0.8237034909 0.0257204419 18231.8647 + 162 -263.2710778654 0.288E-03 0.8233383025 0.0257124262 18253.3009 + 163 -263.2710899431 0.286E-03 0.8234102980 0.0257144859 18309.3340 + 165 -263.2710873441 0.283E-03 0.8234300425 0.0257134447 18454.8819 + 167 -263.2711159951 0.280E-03 0.8236679064 0.0257165049 18553.8717 + 168 -263.2710946448 0.280E-03 0.8235888643 0.0257118477 18625.1949 + 170 -263.2710581735 0.277E-03 0.8234100400 0.0257042713 18626.2396 + 171 -263.2710394329 0.276E-03 0.8232855646 0.0257012476 18653.2612 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.245991 GB ] [ VIRT MEM : 23.880772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71800.642961 s ] [ CPU TIME: 5010771.132054 s ] <<<<< .. + +* Number of generators 20946908 + +.. >>>>> [ RES MEM : 18.245991 GB ] [ VIRT MEM : 23.880772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71800.686978 s ] [ CPU TIME: 5010771.175435 s ] <<<<< .. + +* Number of selectors 20946908 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8592225033131984 + +Summary at N_det = 20971204 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.12981388 +# PT2 -0.14122556 0.00027643 +# rPT2 -0.13768683 0.00026950 +# +# E+PT2 -263.27103943 0.00027643 +# E+rPT2 -263.26750071 0.00026950 +# ============ ============================= + + N_det = 20971204 + N_states = 1 + + * State 1 + < S^2 > = 9.167076744309265E-003 + E = -263.129813875549 + Variance = 0.823285564617332 + PT norm = 0.160316086610369 + PT2 = -0.141225557311990 + rPT2 = -0.137686833899101 + E+PT2 = -263.271039432861 +/- 2.764292531968931E-004 + E+rPT2 = -263.267500709448 +/- 2.695026976292322E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044377177 + Ven = -1031.97576137343 + Vee = 296.612723505146 + Vecp = 0.000000000000000E+000 + T = 263.151179615555 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1389 -263.34218352 + -0.1399 -263.33454824 + -0.1410 -263.32224723 + -0.1421 -263.32252323 + -0.1442 -263.33086789 + -0.1501 -263.32554162 + -0.1665 -263.31196323 + =========== =================== + +* Number of unique beta determinants 3945854 +* Number of unique alpha determinants 4036332 + +.. >>>>> [ RES MEM : 24.549026 GB ] [ VIRT MEM : 37.432484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79498.285003 s ] [ CPU TIME: 5532454.603126 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41922199 +* Number of threads for diagonalization 72 +* Memory(Gb) 67.52143636718392 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.1297475303 0.009211 0.663E-03 + 2 -263.1328759100 0.010300 0.293E-04 + 3 -263.1329439325 0.010353 0.607E-05 + 4 -263.1329521626 0.010400 0.491E-06 + 5 -263.1329533299 0.010411 0.323E-06 + 6 -263.1329537916 0.010420 0.685E-07 + 7 -263.1329540856 0.010427 0.197E-07 + 8 -263.1329541480 0.010440 0.377E-08 + 9 -263.1329541589 0.010447 0.878E-09 + 10 -263.1329541612 0.010450 0.181E-09 + 11 -263.1329541617 0.010451 0.322E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 67.031616 GB ] [ VIRT MEM : 85.534061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164134.247310 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.240620 GB ] [ VIRT MEM : 37.119980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164138.502218 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -263.1329541616794 +* S^2 of state 1 0.1045123865023050E-01 +* Saved determinants 41922199 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.283390 GB ] [ VIRT MEM : 28.540966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164664.442651 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41868955 + +.. >>>>> [ RES MEM : 23.283390 GB ] [ VIRT MEM : 28.540966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164664.536428 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41868955 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.1329541616794 + +.. >>>>> [ RES MEM : 30.542290 GB ] [ VIRT MEM : 35.801060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164705.211255 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41868955 + +.. >>>>> [ RES MEM : 30.542290 GB ] [ VIRT MEM : 35.801060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164705.302437 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41868955 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 43328755 +* Number of fragmented tasks 25464 +* Number of threads for PT2 72 +* Memory (Gb) 36.88990829456598 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.2728816266 0.125E-02 0.8223322737 0.0252180897 3029.6469 + 4 -263.2715194402 0.171E-02 0.8104146315 0.0251245645 3628.6752 + 5 -263.2725699434 0.155E-02 0.8181597543 0.0252637630 4321.6762 + 6 -263.2722007112 0.131E-02 0.8143355247 0.0252614029 5080.9866 + 7 -263.2713033085 0.144E-02 0.8093876218 0.0250961582 5599.0733 + 8 -263.2718593586 0.130E-02 0.8128709121 0.0251884033 6305.1516 + 9 -263.2714427781 0.122E-02 0.8094308032 0.0251358118 7017.3959 + 10 -263.2710898527 0.114E-02 0.8073214747 0.0250864658 7300.4829 + 11 -263.2712982010 0.101E-02 0.8080248618 0.0251370106 7588.4327 + 12 -263.2713745682 0.920E-03 0.8101763955 0.0250956155 7977.9806 + 13 -263.2719945370 0.106E-02 0.8143082986 0.0251909096 8334.0760 + 14 -263.2718937792 0.892E-03 0.8127607251 0.0251991433 8869.8313 + 15 -263.2720151736 0.838E-03 0.8138078148 0.0252135315 9345.1213 + 16 -263.2718267456 0.806E-03 0.8124615356 0.0251871016 9362.7932 + 17 -263.2721706160 0.833E-03 0.8146955469 0.0252365434 9502.5285 + 18 -263.2725163823 0.860E-03 0.8169269079 0.0252905526 10081.5453 + 19 -263.2728689105 0.831E-03 0.8188296305 0.0253563083 10580.5352 + 20 -263.2729485217 0.792E-03 0.8204989607 0.0253418019 11167.8679 + 21 -263.2731241218 0.773E-03 0.8210495468 0.0253841028 11297.8924 + 22 -263.2728784877 0.757E-03 0.8193719710 0.0253530298 11439.6129 + 23 -263.2730569665 0.745E-03 0.8198958490 0.0254027907 11774.2002 + 24 -263.2728238568 0.751E-03 0.8183664554 0.0253655203 11938.9632 + 25 -263.2727882312 0.721E-03 0.8183073824 0.0253546974 12212.2924 + 26 -263.2726808327 0.701E-03 0.8178228749 0.0253338309 12265.7362 + 27 -263.2725852935 0.681E-03 0.8168700216 0.0253299701 12873.0375 + 28 -263.2724683026 0.667E-03 0.8163862681 0.0252986678 13304.5046 + 29 -263.2722973426 0.651E-03 0.8152172147 0.0252747003 13724.2003 + 30 -263.2722527430 0.631E-03 0.8154549484 0.0252528211 14216.7642 + 31 -263.2720782223 0.635E-03 0.8144290131 0.0252221066 14320.5446 + 32 -263.2721102843 0.615E-03 0.8143540225 0.0252352127 14802.7352 + 33 -263.2720796527 0.597E-03 0.8144003974 0.0252189045 14979.6016 + 34 -263.2721015880 0.561E-03 0.8139238023 0.0252475951 15631.4227 + 35 -263.2721132548 0.544E-03 0.8140049690 0.0252475224 15790.3298 + 36 -263.2720788990 0.530E-03 0.8138104325 0.0252444221 16060.7520 + 37 -263.2719819625 0.525E-03 0.8133869488 0.0252206324 16318.3689 + 38 -263.2720999908 0.528E-03 0.8138119583 0.0252476058 16343.3974 + 39 -263.2720333314 0.519E-03 0.8131069779 0.0252457410 16698.9113 + 40 -263.2719878642 0.508E-03 0.8128159440 0.0252348611 16843.0885 + 41 -263.2720885778 0.505E-03 0.8134846614 0.0252502982 17158.3926 + 42 -263.2719078856 0.525E-03 0.8124429065 0.0252183105 17610.8808 + 43 -263.2718102585 0.522E-03 0.8116602933 0.0252077356 18086.4357 + 44 -263.2717470311 0.523E-03 0.8115815063 0.0251860367 18278.0347 + 45 -263.2718076160 0.515E-03 0.8119975621 0.0251934339 18487.1178 + 47 -263.2717662164 0.506E-03 0.8120183620 0.0251796922 18853.3841 + 48 -263.2717338185 0.497E-03 0.8117703137 0.0251740159 19092.4031 + 49 -263.2718079146 0.492E-03 0.8124177619 0.0251821600 19285.7328 + 50 -263.2718720589 0.486E-03 0.8128526462 0.0251901847 19676.3437 + 52 -263.2719226140 0.469E-03 0.8128623119 0.0252104243 20017.8935 + 54 -263.2719158851 0.457E-03 0.8122543034 0.0252271022 20335.7642 + 55 -263.2719268524 0.449E-03 0.8124337487 0.0252260374 20450.0470 + 56 -263.2717173166 0.489E-03 0.8111101461 0.0251927293 20620.3973 + 57 -263.2717333322 0.480E-03 0.8111808726 0.0251959127 20660.8692 + 58 -263.2717273262 0.472E-03 0.8112833741 0.0251909467 20829.9032 + 59 -263.2717384626 0.462E-03 0.8110928681 0.0252025000 20891.7122 + 60 -263.2717536681 0.454E-03 0.8113948591 0.0251990759 21054.7800 + 61 -263.2717625450 0.447E-03 0.8116740984 0.0251947519 21268.9982 + 62 -263.2717306525 0.441E-03 0.8114438930 0.0251885857 21332.3050 + 63 -263.2716423063 0.443E-03 0.8109997805 0.0251712123 21632.3097 + 64 -263.2715327219 0.449E-03 0.8104217957 0.0251519121 21696.1987 + 65 -263.2715202444 0.443E-03 0.8101388295 0.0251561611 21746.1866 + 67 -263.2715744792 0.435E-03 0.8103076174 0.0251682660 21898.9587 + 68 -263.2716141774 0.432E-03 0.8104714344 0.0251785664 21904.8079 + 69 -263.2715718672 0.428E-03 0.8101614180 0.0251725080 22082.2826 + 70 -263.2716610349 0.431E-03 0.8106664340 0.0251880155 22296.4277 + 71 -263.2715950371 0.430E-03 0.8103061910 0.0251762571 22487.8226 + 72 -263.2717009897 0.437E-03 0.8111546609 0.0251896915 22674.4672 + 74 -263.2716861527 0.426E-03 0.8110552686 0.0251870891 22912.3306 + 76 -263.2716102387 0.407E-03 0.8106751510 0.0251726332 23153.8132 + 77 -263.2715507593 0.406E-03 0.8102341065 0.0251642057 23379.3000 + 78 -263.2715911211 0.403E-03 0.8103302365 0.0251761345 23532.5562 + 79 -263.2715999603 0.398E-03 0.8103267315 0.0251791059 23708.6143 + 80 -263.2716093540 0.393E-03 0.8103380961 0.0251834472 23908.5251 + 81 -263.2715931915 0.388E-03 0.8103250068 0.0251777274 24059.4145 + 83 -263.2715435233 0.384E-03 0.8100432804 0.0251685210 24197.0165 + 84 -263.2715650663 0.380E-03 0.8102240178 0.0251716092 24206.8337 + 85 -263.2715513884 0.375E-03 0.8101007215 0.0251728563 24346.8970 + 86 -263.2715190465 0.372E-03 0.8099090625 0.0251668100 24573.1400 + 87 -263.2715158289 0.368E-03 0.8098604905 0.0251664741 24715.0002 + 88 -263.2715069059 0.364E-03 0.8100001597 0.0251602407 24852.3881 + 89 -263.2714965136 0.360E-03 0.8098014288 0.0251624579 24901.6938 + 90 -263.2714949715 0.356E-03 0.8097769107 0.0251631412 24995.6698 + 91 -263.2715275704 0.353E-03 0.8099066105 0.0251704910 25253.8120 + 92 -263.2715551475 0.351E-03 0.8099899071 0.0251770779 25316.8003 + 93 -263.2715419419 0.347E-03 0.8099461189 0.0251725735 25418.8419 + 94 -263.2715451554 0.343E-03 0.8099518713 0.0251730250 25615.9537 + 95 -263.2716079018 0.339E-03 0.8102038685 0.0251875678 25674.8099 + 96 -263.2715973944 0.336E-03 0.8100637657 0.0251881956 25782.1540 + 97 -263.2715697743 0.333E-03 0.8098742450 0.0251838809 25927.3125 + 98 -263.2715276932 0.332E-03 0.8096174501 0.0251776955 25989.9457 + 100 -263.2714696265 0.328E-03 0.8093718848 0.0251641975 26193.4991 + 101 -263.2715150665 0.319E-03 0.8096807215 0.0251707587 26207.7656 + 103 -263.2714866013 0.317E-03 0.8095124869 0.0251651920 26385.3246 + 104 -263.2714789266 0.314E-03 0.8095011782 0.0251626110 26641.6457 + 105 -263.2715415571 0.317E-03 0.8099407393 0.0251716856 26723.4700 + 106 -263.2715827971 0.317E-03 0.8100921732 0.0251811818 26799.7272 + 107 -263.2716008522 0.314E-03 0.8101658470 0.0251849630 26900.0511 + 108 -263.2716067425 0.311E-03 0.8101632332 0.0251865899 26901.1970 + 109 -263.2716228696 0.309E-03 0.8102080919 0.0251903264 27010.9386 + 110 -263.2715918465 0.308E-03 0.8100132367 0.0251855574 27085.1204 + 111 -263.2716228962 0.306E-03 0.8101888565 0.0251914569 27240.1301 + 112 -263.2715802924 0.307E-03 0.8098366925 0.0251863397 27350.7724 + 113 -263.2715536095 0.306E-03 0.8096595401 0.0251827538 27518.1342 + 114 -263.2715799824 0.304E-03 0.8099545695 0.0251840151 27535.7991 + 115 -263.2715755805 0.301E-03 0.8099606734 0.0251821594 27756.6920 + 117 -263.2715876119 0.297E-03 0.8099783340 0.0251864116 27849.7572 + 119 -263.2715765966 0.292E-03 0.8099959309 0.0251821965 27944.7767 + 120 -263.2715354832 0.293E-03 0.8096899322 0.0251761436 28048.2763 + 121 -263.2715763036 0.293E-03 0.8099658901 0.0251825335 28119.9771 + 122 -263.2715671568 0.291E-03 0.8099588625 0.0251798137 28293.6080 + 123 -263.2716081477 0.291E-03 0.8102180460 0.0251863243 28443.8524 + 124 -263.2716072682 0.287E-03 0.8103366920 0.0251828280 28766.8104 + 125 -263.2716154842 0.285E-03 0.8104341952 0.0251829663 28836.9152 + 126 -263.2716057255 0.283E-03 0.8103909268 0.0251807928 29060.8451 + 127 -263.2716647454 0.287E-03 0.8107177609 0.0251915211 29161.1365 + 128 -263.2716332314 0.287E-03 0.8105169468 0.0251865801 29238.4688 + 129 -263.2716453219 0.285E-03 0.8105801486 0.0251886619 29392.1934 + 131 -263.2716986550 0.283E-03 0.8107698345 0.0252016341 29473.7608 + 132 -263.2716845382 0.281E-03 0.8106913147 0.0251984799 29624.6260 + 133 -263.2716536087 0.274E-03 0.8105764945 0.0251910515 29639.6524 + 134 -263.2716654523 0.273E-03 0.8107841440 0.0251895029 29760.6554 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 34.048222 GB ] [ VIRT MEM : 39.764141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194628.147809 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41868955 + +.. >>>>> [ RES MEM : 34.048222 GB ] [ VIRT MEM : 39.764141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194628.270062 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41868955 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8617788091890932 + +Summary at N_det = 41922199 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.13295416 +# PT2 -0.13869661 0.00027097 +# rPT2 -0.13528932 0.00026431 +# +# E+PT2 -263.27165077 0.00027097 +# E+rPT2 -263.26824348 0.00026431 +# ============ ============================= + + N_det = 41922199 + N_states = 1 + + * State 1 + < S^2 > = 1.045123865023050E-002 + E = -263.132954161679 + Variance = 0.810750012486853 + PT norm = 0.158698473704224 + PT2 = -0.138696605331094 + rPT2 = -0.135289316095687 + E+PT2 = -263.271650767010 +/- 2.709669065660649E-004 + E+rPT2 = -263.268243477775 +/- 2.643101998522258E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044377177 + Ven = -1031.97898508320 + Vee = 296.606885557109 + Vecp = 0.000000000000000E+000 + T = 263.157100987237 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1377 -263.31015708 + -0.1389 -263.31953259 + -0.1399 -263.32194186 + -0.1410 -263.31934566 + -0.1421 -263.32016075 + -0.1442 -263.32615627 + -0.1501 -263.32442335 + =========== =================== + +* Number of unique beta determinants 6630124 +* Number of unique alpha determinants 6729871 + +.. >>>>> [ RES MEM : 44.678299 GB ] [ VIRT MEM : 62.943516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 224747.629648 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83679396 +* Number of threads for diagonalization 72 +* Memory(Gb) 130.8571030199528 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.1322471139 0.010895 0.136E-02 + 2 -263.1380557249 0.012096 0.876E-04 + 3 -263.1382430530 0.012217 0.155E-04 diff --git a/pyrazine/cc-pvdz/slurm-490134.out b/pyrazine/cc-pvdz/slurm-490134.out index 202fb6f..574085c 100644 --- a/pyrazine/cc-pvdz/slurm-490134.out +++ b/pyrazine/cc-pvdz/slurm-490134.out @@ -8399,3 +8399,15655 @@ 18.82 % in 844 seconds 19.77 % in 854 seconds 20.53 % in 864 seconds +21.10 % in 878 seconds +21.48 % in 892 seconds +22.24 % in 902 seconds +23.38 % in 914 seconds +23.76 % in 924 seconds +24.14 % in 936 seconds +24.71 % in 948 seconds +26.24 % in 961 seconds +26.81 % in 975 seconds +27.19 % in 988 seconds +28.14 % in 998 seconds +29.09 % in 1009 seconds +29.47 % in 1019 seconds +29.85 % in 1030 seconds +30.99 % in 1040 seconds +31.94 % in 1054 seconds +32.32 % in 1069 seconds +33.27 % in 1080 seconds +34.41 % in 1093 seconds +34.79 % in 1104 seconds +35.36 % in 1114 seconds +36.69 % in 1124 seconds +37.26 % in 1136 seconds +37.64 % in 1149 seconds +38.78 % in 1159 seconds +39.73 % in 1170 seconds +40.11 % in 1182 seconds +40.87 % in 1192 seconds +42.21 % in 1207 seconds +42.59 % in 1218 seconds +43.73 % in 1228 seconds +44.49 % in 1238 seconds +44.87 % in 1250 seconds +46.20 % in 1261 seconds +46.96 % in 1273 seconds +47.34 % in 1284 seconds +48.67 % in 1294 seconds +49.43 % in 1309 seconds +50.00 % in 1319 seconds +51.33 % in 1329 seconds +51.90 % in 1344 seconds +52.85 % in 1354 seconds +53.80 % in 1365 seconds +54.18 % in 1375 seconds +55.51 % in 1385 seconds +56.08 % in 1398 seconds +56.84 % in 1408 seconds +57.98 % in 1418 seconds +58.37 % in 1431 seconds +59.51 % in 1441 seconds +60.27 % in 1452 seconds +60.84 % in 1462 seconds +62.17 % in 1473 seconds +62.74 % in 1487 seconds +64.07 % in 1498 seconds +64.64 % in 1512 seconds +65.78 % in 1523 seconds +66.54 % in 1533 seconds +66.92 % in 1544 seconds +68.25 % in 1554 seconds +68.82 % in 1565 seconds +69.58 % in 1575 seconds +70.72 % in 1589 seconds +71.29 % in 1599 seconds +72.62 % in 1610 seconds +73.00 % in 1621 seconds +74.14 % in 1632 seconds +74.90 % in 1642 seconds +75.29 % in 1652 seconds +76.62 % in 1663 seconds +77.19 % in 1676 seconds +78.33 % in 1686 seconds +79.09 % in 1699 seconds +80.04 % in 1710 seconds +81.18 % in 1724 seconds +81.94 % in 1734 seconds +83.08 % in 1745 seconds +83.46 % in 1755 seconds +84.60 % in 1766 seconds +85.17 % in 1778 seconds +86.31 % in 1788 seconds +86.88 % in 1801 seconds +88.02 % in 1811 seconds +88.59 % in 1823 seconds +89.92 % in 1835 seconds +90.30 % in 1845 seconds +91.63 % in 1856 seconds +92.02 % in 1866 seconds +93.16 % in 1876 seconds +93.54 % in 1887 seconds +94.68 % in 1897 seconds +95.25 % in 1909 seconds +96.39 % in 1919 seconds +96.77 % in 1930 seconds +97.91 % in 1940 seconds +98.48 % in 1951 seconds +99.62 % in 1961 seconds + 0.00 % in 70 seconds + 0.00 % in 91 seconds + 0.00 % in 113 seconds + 0.00 % in 134 seconds + 0.00 % in 157 seconds + 0.00 % in 167 seconds + 0.01 % in 178 seconds + 0.01 % in 188 seconds + 0.01 % in 198 seconds + 0.01 % in 208 seconds + 0.01 % in 220 seconds + 0.01 % in 230 seconds + 0.02 % in 240 seconds + 0.02 % in 251 seconds + 0.02 % in 261 seconds + 0.02 % in 272 seconds + 0.03 % in 282 seconds + 0.03 % in 294 seconds + 0.03 % in 304 seconds + 0.03 % in 314 seconds + 0.04 % in 327 seconds + 0.04 % in 337 seconds + 0.04 % in 347 seconds + 0.04 % in 357 seconds + 0.04 % in 367 seconds + 0.05 % in 377 seconds + 0.05 % in 387 seconds + 0.06 % in 399 seconds + 0.06 % in 420 seconds + 0.06 % in 431 seconds + 0.06 % in 443 seconds + 0.06 % in 453 seconds + 0.07 % in 463 seconds + 0.07 % in 473 seconds + 0.07 % in 483 seconds + 0.07 % in 493 seconds + 0.08 % in 503 seconds + 0.08 % in 514 seconds + 0.08 % in 524 seconds + 0.08 % in 534 seconds + 0.09 % in 545 seconds + 0.09 % in 555 seconds + 0.09 % in 565 seconds + 0.09 % in 575 seconds + 0.10 % in 585 seconds + 0.10 % in 595 seconds + 0.10 % in 605 seconds + 0.11 % in 615 seconds + 0.11 % in 625 seconds + 0.11 % in 635 seconds + 0.11 % in 646 seconds + 0.12 % in 656 seconds + 0.13 % in 666 seconds + 0.13 % in 676 seconds + 0.13 % in 686 seconds + 0.14 % in 696 seconds + 0.14 % in 708 seconds + 0.14 % in 718 seconds + 0.15 % in 728 seconds + 0.15 % in 738 seconds + 0.15 % in 749 seconds + 0.16 % in 759 seconds + 0.16 % in 770 seconds + 0.16 % in 791 seconds + 0.17 % in 801 seconds + 0.17 % in 814 seconds + 0.17 % in 824 seconds + 0.17 % in 836 seconds + 0.17 % in 846 seconds + 0.17 % in 856 seconds + 0.18 % in 866 seconds + 0.18 % in 876 seconds + 0.18 % in 886 seconds + 0.19 % in 896 seconds + 0.19 % in 907 seconds + 0.19 % in 917 seconds + 0.20 % in 927 seconds + 0.20 % in 937 seconds + 0.20 % in 948 seconds + 0.20 % in 958 seconds + 0.21 % in 968 seconds + 0.21 % in 978 seconds + 0.22 % in 988 seconds + 0.22 % in 998 seconds + 0.22 % in 1008 seconds + 0.22 % in 1018 seconds + 0.23 % in 1028 seconds + 0.23 % in 1038 seconds + 0.23 % in 1048 seconds + 0.24 % in 1058 seconds + 0.24 % in 1068 seconds + 0.24 % in 1079 seconds + 0.24 % in 1089 seconds + 0.25 % in 1099 seconds + 0.25 % in 1109 seconds + 0.26 % in 1120 seconds + 0.26 % in 1130 seconds + 0.26 % in 1140 seconds + 0.27 % in 1153 seconds + 0.27 % in 1173 seconds + 0.27 % in 1183 seconds + 0.27 % in 1193 seconds + 0.27 % in 1203 seconds + 0.27 % in 1213 seconds + 0.28 % in 1223 seconds + 0.28 % in 1233 seconds + 0.28 % in 1243 seconds + 0.28 % in 1253 seconds + 0.29 % in 1263 seconds + 0.29 % in 1273 seconds + 0.29 % in 1283 seconds + 0.29 % in 1293 seconds + 0.29 % in 1303 seconds + 0.30 % in 1313 seconds + 0.30 % in 1323 seconds + 0.30 % in 1335 seconds + 0.31 % in 1345 seconds + 0.31 % in 1356 seconds + 0.31 % in 1366 seconds + 0.31 % in 1376 seconds + 0.32 % in 1386 seconds + 0.32 % in 1396 seconds + 0.32 % in 1406 seconds + 0.33 % in 1417 seconds + 0.33 % in 1428 seconds + 0.33 % in 1438 seconds + 0.34 % in 1449 seconds + 0.34 % in 1459 seconds + 0.34 % in 1469 seconds + 0.35 % in 1479 seconds + 0.35 % in 1490 seconds + 0.35 % in 1500 seconds + 0.36 % in 1510 seconds + 0.36 % in 1520 seconds + 0.36 % in 1530 seconds + 0.37 % in 1540 seconds + 0.37 % in 1550 seconds + 0.37 % in 1560 seconds + 0.37 % in 1572 seconds + 0.38 % in 1583 seconds + 0.38 % in 1597 seconds + 0.38 % in 1608 seconds + 0.38 % in 1619 seconds + 0.38 % in 1629 seconds + 0.39 % in 1639 seconds + 0.39 % in 1649 seconds + 0.39 % in 1659 seconds + 0.40 % in 1669 seconds + 0.40 % in 1679 seconds + 0.40 % in 1689 seconds + 0.40 % in 1699 seconds + 0.41 % in 1709 seconds + 0.41 % in 1719 seconds + 0.41 % in 1729 seconds + 0.41 % in 1739 seconds + 0.42 % in 1749 seconds + 0.42 % in 1759 seconds + 0.42 % in 1769 seconds + 0.42 % in 1779 seconds + 0.43 % in 1789 seconds + 0.43 % in 1799 seconds + 0.43 % in 1809 seconds + 0.44 % in 1819 seconds + 0.44 % in 1829 seconds + 0.45 % in 1840 seconds + 0.45 % in 1850 seconds + 0.45 % in 1860 seconds + 0.46 % in 1870 seconds + 0.46 % in 1885 seconds + 0.46 % in 1895 seconds + 0.47 % in 1905 seconds + 0.47 % in 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seconds +96.03 % in 28985 seconds +96.13 % in 28996 seconds +96.23 % in 29008 seconds +96.32 % in 29021 seconds +96.42 % in 29033 seconds +96.51 % in 29047 seconds +96.61 % in 29061 seconds +96.70 % in 29076 seconds +96.75 % in 29092 seconds +96.80 % in 29110 seconds +96.85 % in 29137 seconds +96.89 % in 29162 seconds +96.94 % in 29191 seconds +96.99 % in 29205 seconds +97.09 % in 29216 seconds +97.23 % in 29229 seconds +97.32 % in 29239 seconds +97.42 % in 29249 seconds +97.52 % in 29261 seconds +97.61 % in 29271 seconds +97.71 % in 29282 seconds +97.80 % in 29293 seconds +97.90 % in 29306 seconds +97.99 % in 29319 seconds +98.09 % in 29332 seconds +98.18 % in 29345 seconds +98.28 % in 29360 seconds +98.38 % in 29374 seconds +98.47 % in 29394 seconds +98.52 % in 29420 seconds +98.57 % in 29448 seconds +98.61 % in 29478 seconds +98.66 % in 29496 seconds +98.76 % in 29510 seconds +98.90 % in 29524 seconds +99.00 % in 29534 seconds +99.09 % in 29544 seconds +99.19 % in 29554 seconds +99.28 % in 29565 seconds +99.38 % in 29577 seconds +99.47 % in 29590 seconds +99.57 % in 29604 seconds +99.67 % in 29617 seconds +99.76 % in 29631 seconds +99.86 % in 29647 seconds + 0.05 % in 46 seconds + 0.10 % in 68 seconds + 0.14 % in 91 seconds + 0.19 % in 118 seconds + 0.24 % in 148 seconds + 0.29 % in 172 seconds + 0.33 % in 204 seconds + 0.38 % in 243 seconds + 0.43 % in 270 seconds + 0.48 % in 290 seconds + 0.53 % in 314 seconds + 0.57 % in 341 seconds + 0.62 % in 367 seconds + 0.67 % in 396 seconds + 0.72 % in 427 seconds + 0.76 % in 449 seconds + 0.81 % in 471 seconds + 0.86 % in 498 seconds + 0.91 % in 523 seconds + 0.96 % in 555 seconds + 1.00 % in 584 seconds + 1.05 % in 607 seconds diff --git a/pyridazine/cc-pvdz/pyridazine.fci.out b/pyridazine/cc-pvdz/pyridazine.fci.out index a0befed..039edb6 100644 --- a/pyridazine/cc-pvdz/pyridazine.fci.out +++ b/pyridazine/cc-pvdz/pyridazine.fci.out @@ -3594,3 +3594,674 @@ Iter Energy S^2 Residual 59 -263.5324573492 0.393E-03 0.8676671350 0.0261724850 2629.2250 60 -263.5324733833 0.387E-03 0.8679355299 0.0261701128 2642.2450 62 -263.5324347223 0.378E-03 0.8678227666 0.0261616808 2721.7860 + 65 -263.5323863915 0.377E-03 0.8676224563 0.0261511845 2755.0138 + 68 -263.5322351014 0.373E-03 0.8663754350 0.0261292147 2872.4152 + 71 -263.5319894116 0.393E-03 0.8648756521 0.0260880441 3008.8259 + 76 -263.5320851101 0.379E-03 0.8656047446 0.0261012592 3030.1919 + 77 -263.5321467294 0.379E-03 0.8661959967 0.0261059683 3041.7690 + 78 -263.5321526792 0.374E-03 0.8662653234 0.0261075761 3151.3909 + 81 -263.5321597876 0.362E-03 0.8665883356 0.0261029013 3183.3852 + 82 -263.5320874123 0.365E-03 0.8661373328 0.0260893080 3208.4510 + 83 -263.5321402228 0.351E-03 0.8659116487 0.0261181962 3256.5110 + 84 -263.5321858717 0.350E-03 0.8661165011 0.0261280128 3270.9000 + 86 -263.5321717634 0.342E-03 0.8657834549 0.0261322167 3313.3028 + 87 -263.5322327965 0.344E-03 0.8661142605 0.0261443113 3374.5819 + 89 -263.5321130667 0.347E-03 0.8652014773 0.0261285524 3395.4929 + 91 -263.5321045807 0.344E-03 0.8649097250 0.0261322996 3475.6085 + 93 -263.5320816182 0.337E-03 0.8649134544 0.0261244814 3546.3940 + 96 -263.5321372223 0.315E-03 0.8650002240 0.0261412906 3572.9254 + 97 -263.5321814351 0.314E-03 0.8651398523 0.0261533721 3591.9743 + 98 -263.5322257637 0.314E-03 0.8654726258 0.0261601684 3634.9480 + 100 -263.5322737413 0.310E-03 0.8658180936 0.0261660225 3664.6069 + 103 -263.5322410395 0.304E-03 0.8656614707 0.0261600235 3719.3259 + 104 -263.5322669991 0.302E-03 0.8658534453 0.0261622273 3740.8071 + 105 -263.5323421613 0.309E-03 0.8664316336 0.0261714146 3809.9017 + 109 -263.5322428691 0.309E-03 0.8656717710 0.0261586715 3813.4775 + 110 -263.5322504102 0.306E-03 0.8658041823 0.0261574035 3828.6010 + 111 -263.5321865632 0.300E-03 0.8656710167 0.0261385925 3885.3780 + 112 -263.5321550220 0.299E-03 0.8655909129 0.0261307022 3911.5870 + 113 -263.5321452995 0.297E-03 0.8655647436 0.0261276571 3930.4523 + 114 -263.5321623407 0.295E-03 0.8656397777 0.0261321750 4000.8029 + 117 -263.5320939913 0.293E-03 0.8650012228 0.0261246399 4015.4029 + 119 -263.5320776711 0.292E-03 0.8649107698 0.0261208742 4037.5379 + 120 -263.5320431598 0.291E-03 0.8646526508 0.0261159631 4101.8540 + 122 -263.5319954846 0.289E-03 0.8643419415 0.0261076151 4137.7502 + 123 -263.5319940450 0.287E-03 0.8643204545 0.0261068527 4157.9796 + 124 -263.5320032931 0.284E-03 0.8643729671 0.0261081497 4197.4595 + 125 -263.5320417175 0.285E-03 0.8645607620 0.0261157361 4243.2304 + 127 -263.5321019973 0.284E-03 0.8650793123 0.0261219857 4313.3228 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.046101 GB ] [ VIRT MEM : 11.797382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10729.702329 s ] [ CPU TIME: 759406.888732 s ] <<<<< .. + +* Number of generators 2621409 + +.. >>>>> [ RES MEM : 7.046101 GB ] [ VIRT MEM : 11.797382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10729.708399 s ] [ CPU TIME: 759407.320518 s ] <<<<< .. + +* Number of selectors 2621409 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8360283874298394 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.38764658 +# PT2 -0.14445542 0.00028447 +# rPT2 -0.14077802 0.00027723 +# +# E+PT2 -263.53210200 0.00028447 +# E+rPT2 -263.52842460 0.00027723 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.532299225364917E-003 + E = -263.387646579435 + Variance = 0.865079312292001 + PT norm = 0.161622974019272 + PT2 = -0.144455417829439 + rPT2 = -0.140778016491435 + E+PT2 = -263.532101997264 +/- 2.844743316786744E-004 + E+rPT2 = -263.528424595926 +/- 2.772324690773129E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.28718107525 + Vee = 295.637155729060 + Vecp = 0.000000000000000E+000 + T = 262.992085681702 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1416 -263.63330128 + -0.1446 -263.58913966 + -0.1549 -263.58033842 + -0.1881 -263.56830737 + -0.2420 -263.56560459 + -0.3076 -263.56337456 + -0.3716 -263.56387918 + =========== =================== + +* Number of unique beta determinants 638674 +* Number of unique alpha determinants 670323 + +.. >>>>> [ RES MEM : 6.842831 GB ] [ VIRT MEM : 12.537216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11007.391755 s ] [ CPU TIME: 778833.776479 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 72 +* Memory(Gb) 8.933487758040428 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3876465806 0.003532 0.363E-03 + 2 -263.3892656910 0.003987 0.186E-04 + 3 -263.3892874201 0.004030 0.328E-05 + 4 -263.3892945856 0.004104 0.943E-06 + 5 -263.3892970052 0.004152 0.914E-07 + 6 -263.3892972417 0.004155 0.188E-07 + 7 -263.3892972854 0.004152 0.276E-08 + 8 -263.3892972922 0.004150 0.362E-09 + 9 -263.3892972930 0.004149 0.690E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.605396 GB ] [ VIRT MEM : 18.478584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13445.726151 s ] [ CPU TIME: 948871.481649 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.761616 GB ] [ VIRT MEM : 12.460991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13446.292935 s ] [ CPU TIME: 948876.942016 s ] <<<<< .. + +* Energy of state 1 -263.3892972929782 +* S^2 of state 1 0.4148884836511726E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.275173 GB ] [ VIRT MEM : 11.586540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13512.797363 s ] [ CPU TIME: 949738.665894 s ] <<<<< .. + +* Number of generators 5242759 + +.. >>>>> [ RES MEM : 6.275173 GB ] [ VIRT MEM : 11.586540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13512.809549 s ] [ CPU TIME: 949739.542314 s ] <<<<< .. + +* Number of selectors 5242759 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.3892972929782 + +.. >>>>> [ RES MEM : 7.253662 GB ] [ VIRT MEM : 12.568821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13516.541100 s ] [ CPU TIME: 949926.258512 s ] <<<<< .. + +* Number of generators 5242759 + +.. >>>>> [ RES MEM : 7.253662 GB ] [ VIRT MEM : 12.568821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13516.552755 s ] [ CPU TIME: 949926.270078 s ] <<<<< .. + +* Number of selectors 5242759 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 7467370 +* Number of fragmented tasks 52544 +* Number of threads for PT2 72 +* Memory (Gb) 33.15245617154986 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5309494378 0.175E-02 0.8603047305 0.0253561127 721.9275 + 4 -263.5304732861 0.129E-02 0.8523857632 0.0253911587 851.3443 + 5 -263.5307668374 0.104E-02 0.8534129623 0.0254795027 1020.3296 + 6 -263.5311749708 0.942E-03 0.8574398472 0.0254518471 1107.5351 + 7 -263.5311207376 0.791E-03 0.8538433922 0.0255139044 1294.5851 + 8 -263.5317285923 0.969E-03 0.8591737144 0.0255902776 1393.1056 + 9 -263.5317610274 0.852E-03 0.8570510222 0.0256617707 1532.0505 + 10 -263.5319193467 0.776E-03 0.8571046772 0.0257133683 1616.7496 + 11 -263.5320640661 0.716E-03 0.8574286994 0.0257410405 1650.2665 + 12 -263.5318137577 0.700E-03 0.8552464706 0.0257052619 1827.1584 + 13 -263.5320310724 0.680E-03 0.8589869394 0.0256815432 1925.7534 + 14 -263.5321855546 0.648E-03 0.8589599530 0.0257387414 2062.6576 + 15 -263.5318199782 0.708E-03 0.8573926155 0.0256492892 2162.9481 + 16 -263.5318175376 0.662E-03 0.8564063752 0.0256797919 2175.0615 + 17 -263.5317533622 0.624E-03 0.8550837871 0.0257033557 2253.6423 + 18 -263.5317190902 0.550E-03 0.8554537221 0.0256872975 2468.8078 + 19 -263.5312611370 0.697E-03 0.8514666741 0.0256425326 2536.3664 + 20 -263.5311604272 0.669E-03 0.8506237349 0.0256318877 2608.8455 + 21 -263.5310923488 0.639E-03 0.8504938613 0.0256071375 2638.7687 + 22 -263.5307903331 0.682E-03 0.8480959432 0.0255691847 2875.2964 + 24 -263.5307696506 0.624E-03 0.8487882587 0.0255484298 2995.8545 + 25 -263.5307106556 0.602E-03 0.8479451626 0.0255470309 3088.9245 + 26 -263.5307398146 0.578E-03 0.8478744986 0.0255584272 3168.1031 + 27 -263.5308184259 0.562E-03 0.8486203067 0.0255653019 3273.0040 + 28 -263.5310096210 0.575E-03 0.8501472837 0.0255882846 3453.6948 + 29 -263.5310782931 0.536E-03 0.8498984646 0.0256184144 3519.6769 + 30 -263.5312264072 0.539E-03 0.8512002852 0.0256353456 3649.5334 + 31 -263.5312579900 0.522E-03 0.8517936548 0.0256348986 3690.1175 + 32 -263.5314104466 0.528E-03 0.8530117593 0.0256549666 3801.0234 + 33 -263.5315508411 0.531E-03 0.8539095927 0.0256775581 3927.1165 + 34 -263.5315175200 0.516E-03 0.8537510894 0.0256710259 4057.2336 + 35 -263.5316900949 0.531E-03 0.8542964110 0.0257128934 4156.0169 + 36 -263.5315982103 0.524E-03 0.8533964945 0.0257043719 4258.2104 + 37 -263.5315004031 0.519E-03 0.8523920708 0.0256952207 4312.4945 + 39 -263.5316905915 0.512E-03 0.8534130013 0.0257314677 4427.3012 + 40 -263.5316690008 0.496E-03 0.8534236447 0.0257216609 4500.3745 + 41 -263.5316906041 0.484E-03 0.8541671851 0.0257097856 4590.5175 + 42 -263.5316722552 0.473E-03 0.8543264867 0.0257002596 4700.4017 + 43 -263.5317158928 0.464E-03 0.8546101114 0.0257052978 4867.1785 + 45 -263.5317837182 0.446E-03 0.8551692931 0.0257118088 4944.9185 + 46 -263.5317645732 0.436E-03 0.8552575794 0.0257051456 4948.6228 + 47 -263.5317011301 0.431E-03 0.8546675954 0.0257014726 5119.5087 + 48 -263.5317861808 0.431E-03 0.8548643736 0.0257221442 5207.5328 + 49 -263.5318027108 0.422E-03 0.8549067923 0.0257328030 5251.8619 + 50 -263.5320031932 0.403E-03 0.8560524673 0.0257665752 5377.6304 + 51 -263.5320420147 0.397E-03 0.8564221105 0.0257718725 5438.3645 + 52 -263.5321216197 0.397E-03 0.8570643360 0.0257820127 5532.7415 + 53 -263.5321094782 0.390E-03 0.8568952366 0.0257803239 5595.1375 + 54 -263.5321531169 0.385E-03 0.8571425689 0.0257871502 5641.3928 + 55 -263.5321308061 0.379E-03 0.8568778976 0.0257860792 5711.4576 + 56 -263.5321059881 0.373E-03 0.8566664645 0.0257821582 5758.3099 + 58 -263.5320728393 0.369E-03 0.8568465480 0.0257682002 5847.1866 + 59 -263.5320592164 0.363E-03 0.8569031775 0.0257614226 5859.5159 + 60 -263.5321141501 0.361E-03 0.8572955174 0.0257716720 5949.1814 + 61 -263.5320132476 0.369E-03 0.8567283625 0.0257515820 5995.5326 + 62 -263.5320515620 0.365E-03 0.8568235945 0.0257623919 6025.5066 + 63 -263.5320889737 0.354E-03 0.8568138601 0.0257750995 6179.2712 + 67 -263.5320433796 0.355E-03 0.8562904530 0.0257729016 6252.5845 + 68 -263.5320354885 0.350E-03 0.8560981546 0.0257761554 6280.3155 + 69 -263.5320032208 0.347E-03 0.8555896631 0.0257777168 6417.4305 + 71 -263.5319377261 0.344E-03 0.8550672220 0.0257716192 6520.2445 + 72 -263.5319459050 0.339E-03 0.8553171992 0.0257685232 6557.6846 + 73 -263.5319506546 0.334E-03 0.8555701731 0.0257622494 6568.8945 + 74 -263.5319681428 0.330E-03 0.8555643596 0.0257685509 6743.2905 + 76 -263.5319895240 0.326E-03 0.8555184838 0.0257774622 6758.7255 + 77 -263.5319398333 0.325E-03 0.8550692202 0.0257715996 6885.2572 + 78 -263.5320628494 0.324E-03 0.8555647577 0.0257985217 7002.8797 + 80 -263.5320101539 0.320E-03 0.8551878933 0.0257921342 7084.8835 + 81 -263.5319856800 0.317E-03 0.8552276275 0.0257825085 7170.0485 + 82 -263.5319396736 0.317E-03 0.8550522844 0.0257744829 7187.5078 + 83 -263.5318981055 0.316E-03 0.8547885201 0.0257670792 7226.0885 + 84 -263.5319897741 0.325E-03 0.8555512760 0.0257767132 7361.0125 + 86 -263.5320166254 0.318E-03 0.8559758504 0.0257739029 7475.5596 + 87 -263.5320606425 0.318E-03 0.8560533143 0.0257854503 7540.7305 + 88 -263.5320910870 0.315E-03 0.8563931630 0.0257855875 7560.0915 + 89 -263.5321157056 0.313E-03 0.8566593019 0.0257858810 7639.0516 + 91 -263.5321696807 0.313E-03 0.8567914454 0.0258008297 7756.8149 + 92 -263.5320988314 0.303E-03 0.8564803990 0.0257818562 7827.2645 + 93 -263.5320286670 0.308E-03 0.8561018911 0.0257681758 7860.3970 + 95 -263.5319828359 0.303E-03 0.8556761677 0.0257638022 7896.3855 + 96 -263.5319944824 0.300E-03 0.8555357036 0.0257705862 7932.8444 + 97 -263.5319614981 0.299E-03 0.8552774798 0.0257668492 8128.9885 + 98 -263.5319803239 0.296E-03 0.8552582371 0.0257729716 8169.8732 + 101 -263.5319808111 0.292E-03 0.8551904801 0.0257744623 8179.9315 + 103 -263.5319324579 0.288E-03 0.8548854144 0.0257665200 8300.5178 + 104 -263.5319300048 0.285E-03 0.8547931158 0.0257679144 8404.8735 + 105 -263.5319743132 0.286E-03 0.8550561003 0.0257769199 8497.5575 + 106 -263.5319435869 0.285E-03 0.8547710711 0.0257737118 8525.6335 + 107 -263.5319653694 0.283E-03 0.8548882376 0.0257791172 8549.8957 + 109 -263.5319692015 0.273E-03 0.8548610812 0.0257818997 8582.2754 + 110 -263.5319294931 0.274E-03 0.8545858883 0.0257760189 8593.8729 + 111 -263.5319460375 0.272E-03 0.8546210705 0.0257808742 8682.6052 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.188770 GB ] [ VIRT MEM : 13.813789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22222.913470 s ] [ CPU TIME: 1570985.846968 s ] <<<<< .. + +* Number of generators 5242759 + +.. >>>>> [ RES MEM : 9.188770 GB ] [ VIRT MEM : 13.813789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22222.925021 s ] [ CPU TIME: 1570985.858431 s ] <<<<< .. + +* Number of selectors 5242759 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8380132748460173 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.38929729 +# PT2 -0.14264874 0.00027183 +# rPT2 -0.13906356 0.00026500 +# +# E+PT2 -263.53194604 0.00027183 +# E+rPT2 -263.52836086 0.00026500 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 4.148884836511726E-003 + E = -263.389297292978 + Variance = 0.854621070481736 + PT norm = 0.160564236837445 + PT2 = -0.142648744554394 + rPT2 = -0.139063564304055 + E+PT2 = -263.531946037533 +/- 2.718294206658072E-004 + E+rPT2 = -263.528360857282 +/- 2.649975521241215E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.28950404136 + Vee = 295.634060476211 + Vecp = 0.000000000000000E+000 + T = 262.995853187112 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1408 -263.52319085 + -0.1416 -263.55328646 + -0.1446 -263.57404765 + -0.1549 -263.57790700 + -0.1881 -263.56826817 + -0.2420 -263.56571080 + -0.3076 -263.56356443 + =========== =================== + +* Number of unique beta determinants 1152883 +* Number of unique alpha determinants 1183799 + +.. >>>>> [ RES MEM : 9.105297 GB ] [ VIRT MEM : 15.746979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23056.464000 s ] [ CPU TIME: 1628944.264598 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 72 +* Memory(Gb) 17.40350055694580 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3892972931 0.004149 0.308E-03 + 2 -263.3907390730 0.004646 0.100E-04 + 3 -263.3907517816 0.004654 0.186E-05 + 4 -263.3907550752 0.004675 0.404E-06 + 5 -263.3907564499 0.004686 0.114E-06 + 6 -263.3907566762 0.004679 0.116E-07 + 7 -263.3907567030 0.004675 0.159E-08 + 8 -263.3907567066 0.004675 0.166E-09 + 9 -263.3907567070 0.004675 0.161E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.600178 GB ] [ VIRT MEM : 28.592239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30441.464440 s ] [ CPU TIME: 2143267.167126 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.912796 GB ] [ VIRT MEM : 16.559021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30442.448206 s ] [ CPU TIME: 2143273.933618 s ] <<<<< .. + +* Energy of state 1 -263.3907567069685 +* S^2 of state 1 0.4674660877864677E-02 +* Saved determinants 10485760 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.912800 GB ] [ VIRT MEM : 14.550938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30581.189654 s ] [ CPU TIME: 2144971.795300 s ] <<<<< .. + +* Number of generators 10485472 + +.. >>>>> [ RES MEM : 8.912800 GB ] [ VIRT MEM : 14.550938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30581.213514 s ] [ CPU TIME: 2144973.509143 s ] <<<<< .. + +* Number of selectors 10485472 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.3907567069685 + +.. >>>>> [ RES MEM : 9.968639 GB ] [ VIRT MEM : 15.608883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30589.059114 s ] [ CPU TIME: 2145379.363579 s ] <<<<< .. + +* Number of generators 10485472 + +.. >>>>> [ RES MEM : 9.968639 GB ] [ VIRT MEM : 15.608883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30589.082273 s ] [ CPU TIME: 2145379.386624 s ] <<<<< .. + +* Number of selectors 10485472 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 13831477 +* Number of fragmented tasks 52911 +* Number of threads for PT2 72 +* Memory (Gb) 32.91650665342808 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5302299739 0.482E-02 0.8464747776 0.0248474520 1498.7465 + 4 -263.5302796226 0.323E-02 0.8415174384 0.0250080397 1729.0844 + 5 -263.5304009931 0.245E-02 0.8355879728 0.0252573131 2091.3585 + 6 -263.5300049042 0.201E-02 0.8337801228 0.0251527544 2430.2352 + 7 -263.5308768971 0.192E-02 0.8410430720 0.0252301454 2705.1356 + 8 -263.5312459198 0.168E-02 0.8474967755 0.0252144601 2945.2360 + 9 -263.5309283813 0.151E-02 0.8446291678 0.0251850379 3241.1638 + 10 -263.5308998125 0.135E-02 0.8433635165 0.0252063896 3413.7408 + 11 -263.5306001935 0.126E-02 0.8407492344 0.0251764297 3649.7652 + 12 -263.5310485821 0.123E-02 0.8442646884 0.0252219605 4009.4345 + 13 -263.5314107072 0.119E-02 0.8475158374 0.0252724877 4179.7760 + 14 -263.5316221933 0.112E-02 0.8478747349 0.0253417665 4462.5338 + 15 -263.5318931549 0.108E-02 0.8496044842 0.0253877335 4766.5259 + 16 -263.5320650598 0.102E-02 0.8508298309 0.0254130900 4815.1529 + 17 -263.5320963566 0.959E-03 0.8504727295 0.0254353771 4988.9108 + 18 -263.5319198700 0.100E-02 0.8490405032 0.0254167378 5261.4669 + 19 -263.5321144077 0.968E-03 0.8510504980 0.0254236500 5591.5030 + 20 -263.5320444602 0.921E-03 0.8510109324 0.0254084295 5797.0189 + 21 -263.5317637593 0.920E-03 0.8491226741 0.0253684351 5879.8269 + 22 -263.5318844033 0.885E-03 0.8500367551 0.0253890213 6176.0428 + 23 -263.5318229512 0.848E-03 0.8494064679 0.0253872830 6351.4269 + 24 -263.5320197153 0.835E-03 0.8511085954 0.0254025447 6608.9929 + 25 -263.5318766757 0.814E-03 0.8504159028 0.0253748666 6767.9828 + 26 -263.5316404322 0.817E-03 0.8489995800 0.0253322682 6907.1480 + 27 -263.5318140502 0.805E-03 0.8499337360 0.0253624946 7197.9523 + 28 -263.5320025856 0.799E-03 0.8507886221 0.0253969543 7379.2438 + 29 -263.5319964319 0.770E-03 0.8503783512 0.0254025749 7708.7542 + 30 -263.5320036954 0.781E-03 0.8513233025 0.0253746966 8042.8114 + 31 -263.5318951867 0.763E-03 0.8509368880 0.0253492181 8176.8751 + 32 -263.5318643479 0.739E-03 0.8508817138 0.0253397409 8479.1892 + 33 -263.5319521325 0.722E-03 0.8514092672 0.0253554211 8638.1373 + 34 -263.5319109120 0.701E-03 0.8512790199 0.0253448500 8828.5261 + 35 -263.5320219447 0.690E-03 0.8515076916 0.0253794484 9029.6660 + 36 -263.5320651537 0.672E-03 0.8516921092 0.0253907887 9293.2169 + 37 -263.5321990505 0.667E-03 0.8534188962 0.0253910503 9363.2350 + 38 -263.5323896537 0.677E-03 0.8546519929 0.0254199078 9635.7674 + 39 -263.5324013710 0.659E-03 0.8548300562 0.0254193059 9739.7725 + 40 -263.5324589092 0.645E-03 0.8550471596 0.0254306301 9896.3744 + 41 -263.5322975280 0.632E-03 0.8541176875 0.0254010702 10153.1595 + 42 -263.5320895891 0.651E-03 0.8522455172 0.0253801509 10373.3255 + 43 -263.5319972987 0.643E-03 0.8516542134 0.0253634820 10644.5564 + 44 -263.5319369969 0.631E-03 0.8510903903 0.0253551153 10699.7654 + 45 -263.5319073752 0.617E-03 0.8505313728 0.0253589231 11012.6797 + 47 -263.5316004255 0.629E-03 0.8484930160 0.0253101477 11226.0515 + 48 -263.5316285142 0.616E-03 0.8482075859 0.0253251810 11404.4358 + 49 -263.5319244121 0.621E-03 0.8494644712 0.0253942159 11546.1828 + 50 -263.5318808628 0.610E-03 0.8493913705 0.0253806310 11781.8953 + 51 -263.5317076652 0.623E-03 0.8481155805 0.0253553183 11934.4140 + 52 -263.5316925084 0.611E-03 0.8483511803 0.0253464624 12170.9158 + 54 -263.5317344417 0.589E-03 0.8487347881 0.0253482827 12409.6319 + 55 -263.5316628822 0.583E-03 0.8481914529 0.0253385024 12591.7173 + 56 -263.5317096505 0.574E-03 0.8484943358 0.0253434873 12739.2740 + 58 -263.5318652580 0.586E-03 0.8497514723 0.0253597083 12920.0579 + 60 -263.5318611517 0.567E-03 0.8496376447 0.0253636212 13109.0050 + 61 -263.5318817509 0.558E-03 0.8497712869 0.0253688572 13117.2993 + 62 -263.5319494023 0.553E-03 0.8500602672 0.0253830204 13318.8308 + 63 -263.5321426672 0.552E-03 0.8509380401 0.0254304754 13523.3222 + 64 -263.5321688805 0.544E-03 0.8510133439 0.0254361743 13563.5007 + 67 -263.5321181579 0.525E-03 0.8505415765 0.0254292590 13732.3466 + 68 -263.5321078951 0.517E-03 0.8503909749 0.0254301474 13857.6423 + 69 -263.5321794911 0.514E-03 0.8505878943 0.0254468929 14068.2808 + 70 -263.5322084770 0.508E-03 0.8509358910 0.0254467366 14177.0898 + 71 -263.5321362387 0.506E-03 0.8503375008 0.0254396381 14365.8199 + 72 -263.5322091119 0.485E-03 0.8503117227 0.0254679926 14458.6853 + 73 -263.5321759307 0.480E-03 0.8503605858 0.0254561508 14515.9978 + 74 -263.5321676773 0.473E-03 0.8502437960 0.0254567043 14773.2098 + 75 -263.5321579842 0.467E-03 0.8503691582 0.0254504028 14782.7307 + 76 -263.5322198754 0.465E-03 0.8506926179 0.0254626185 14901.5184 + 77 -263.5321963573 0.460E-03 0.8504060159 0.0254621487 15159.6396 + 78 -263.5323198355 0.470E-03 0.8510804693 0.0254848293 15386.6152 + 80 -263.5323543172 0.463E-03 0.8513565418 0.0254896705 15550.8444 + 81 -263.5323327520 0.457E-03 0.8512727188 0.0254854757 15681.2519 + 82 -263.5322872603 0.454E-03 0.8509100764 0.0254795221 15812.3896 + 83 -263.5323528203 0.453E-03 0.8516521842 0.0254826590 15849.1448 + 84 -263.5323215253 0.449E-03 0.8514247135 0.0254766418 15994.6613 + 85 -263.5322940810 0.445E-03 0.8512146574 0.0254725606 16136.9560 + 86 -263.5323695843 0.446E-03 0.8518516580 0.0254826868 16423.8631 + 87 -263.5325039792 0.437E-03 0.8524730953 0.0255139605 16524.6515 + 88 -263.5324672418 0.433E-03 0.8521940639 0.0255095964 16548.6980 + 89 -263.5325487273 0.436E-03 0.8526581920 0.0255240138 16604.9693 + 90 -263.5325666810 0.432E-03 0.8528188366 0.0255265933 16797.7210 + 91 -263.5325552802 0.427E-03 0.8526991412 0.0255246930 16967.0280 + 92 -263.5324805464 0.429E-03 0.8520837498 0.0255160947 17091.7254 + 93 -263.5325010128 0.425E-03 0.8522534900 0.0255181200 17218.9959 + 94 -263.5324716456 0.421E-03 0.8520128012 0.0255143808 17235.9378 + 95 -263.5324968323 0.418E-03 0.8522039788 0.0255176185 17295.5829 + 96 -263.5324455640 0.416E-03 0.8517432463 0.0255120609 17401.8800 + 97 -263.5324258363 0.413E-03 0.8515184316 0.0255122454 17646.9191 + 98 -263.5323920565 0.410E-03 0.8512171860 0.0255081681 17726.4249 + 100 -263.5323907459 0.402E-03 0.8514446334 0.0255018241 17811.1412 + 103 -263.5323744005 0.391E-03 0.8512405692 0.0255055568 18095.5158 + 104 -263.5323538659 0.388E-03 0.8512457052 0.0254986370 18335.5417 + 105 -263.5324479752 0.384E-03 0.8516596680 0.0255193029 18487.1956 + 106 -263.5324107474 0.382E-03 0.8513985848 0.0255133132 18492.5952 + 107 -263.5324192505 0.378E-03 0.8512876888 0.0255192214 18582.0522 + 109 -263.5325248475 0.379E-03 0.8519663848 0.0255365413 18734.6539 + 111 -263.5324751643 0.376E-03 0.8515700429 0.0255305203 18975.6338 + 113 -263.5324330942 0.371E-03 0.8512920843 0.0255243196 19147.4454 + 114 -263.5324436108 0.367E-03 0.8513556700 0.0255263606 19224.3813 + 115 -263.5324412632 0.364E-03 0.8512770194 0.0255278391 19406.6378 + 118 -263.5324033154 0.356E-03 0.8510729737 0.0255198080 19477.5909 + 119 -263.5324044698 0.353E-03 0.8510637490 0.0255196509 19519.4259 + 120 -263.5323876589 0.350E-03 0.8508189044 0.0255201901 19753.1305 + 121 -263.5324977874 0.338E-03 0.8514830823 0.0255406742 19810.8382 + 122 -263.5324874082 0.336E-03 0.8513739598 0.0255409054 19902.3398 + 123 -263.5325191396 0.334E-03 0.8515355259 0.0255461679 20112.1400 + 124 -263.5325034191 0.332E-03 0.8513704750 0.0255452445 20377.8239 + 125 -263.5325063320 0.329E-03 0.8513488760 0.0255467508 20498.2849 + 126 -263.5325026327 0.327E-03 0.8512758372 0.0255471640 20618.4539 + 127 -263.5324708880 0.326E-03 0.8510125786 0.0255441085 20673.3091 + 128 -263.5324249331 0.326E-03 0.8505466581 0.0255405481 20898.4558 + 129 -263.5324005745 0.325E-03 0.8502519656 0.0255404544 20955.3099 + 131 -263.5323523442 0.322E-03 0.8499033922 0.0255328448 21041.2929 + 132 -263.5323865226 0.321E-03 0.8502155315 0.0255369329 21218.4179 + 134 -263.5323527893 0.317E-03 0.8500054467 0.0255324232 21274.8781 + 135 -263.5323524071 0.315E-03 0.8499504308 0.0255335132 21329.6748 + 136 -263.5323318924 0.313E-03 0.8498154862 0.0255293806 21471.1298 + 137 -263.5322908337 0.314E-03 0.8494627008 0.0255247518 21677.2064 + 138 -263.5321837765 0.311E-03 0.8489569637 0.0254998643 21848.5398 + 141 -263.5322379199 0.316E-03 0.8494022602 0.0255063347 21976.2848 + 142 -263.5322335224 0.313E-03 0.8493554106 0.0255065270 22144.8322 + 143 -263.5322118140 0.312E-03 0.8491449282 0.0255055624 22267.3338 + 144 -263.5322105224 0.310E-03 0.8491438885 0.0255047270 22406.4417 + 145 -263.5321900414 0.308E-03 0.8489353923 0.0255022406 22416.8265 + 146 -263.5321656801 0.307E-03 0.8487554572 0.0254992251 22534.0618 + 147 -263.5321933620 0.306E-03 0.8490825733 0.0255003968 22784.0629 + 149 -263.5322018720 0.304E-03 0.8492554782 0.0254988907 22840.5004 + 150 -263.5321954435 0.302E-03 0.8493054472 0.0254956308 22951.8429 + 151 -263.5322047943 0.300E-03 0.8493632927 0.0254972025 23044.0973 + 152 -263.5322306301 0.290E-03 0.8494325864 0.0255038545 23141.6897 + 153 -263.5322564606 0.289E-03 0.8495917934 0.0255078525 23282.6498 + 154 -263.5322493928 0.287E-03 0.8496409459 0.0255054671 23500.5675 + 155 -263.5322700166 0.286E-03 0.8497556266 0.0255098069 23681.5414 + 156 -263.5322601687 0.285E-03 0.8497912784 0.0255058697 23750.4022 + 157 -263.5323134773 0.288E-03 0.8501055846 0.0255150032 23936.5971 + 158 -263.5323095749 0.286E-03 0.8500502316 0.0255151775 23942.2221 + 159 -263.5323542991 0.288E-03 0.8503480290 0.0255228402 24070.4071 + 160 -263.5323003831 0.291E-03 0.8499063178 0.0255162568 24172.1548 + 161 -263.5323227060 0.290E-03 0.8499105649 0.0255233528 24197.8329 + 162 -263.5323251046 0.288E-03 0.8499381719 0.0255231313 24251.9389 + 163 -263.5323900046 0.294E-03 0.8504363747 0.0255316567 24484.1432 + 165 -263.5323783374 0.290E-03 0.8504077027 0.0255291198 24622.5388 + 168 -263.5323894768 0.286E-03 0.8505533059 0.0255302411 24728.3824 + 169 -263.5323872856 0.284E-03 0.8505071029 0.0255310061 24892.4318 + 170 -263.5323851433 0.283E-03 0.8504660578 0.0255305617 25026.4908 + 171 -263.5323801576 0.281E-03 0.8503784084 0.0255310381 25125.4555 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.383564 GB ] [ VIRT MEM : 17.295609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55755.741229 s ] [ CPU TIME: 3934444.295573 s ] <<<<< .. + +* Number of generators 10485472 + +.. >>>>> [ RES MEM : 12.383564 GB ] [ VIRT MEM : 17.295609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55755.763636 s ] [ CPU TIME: 3934444.317495 s ] <<<<< .. + +* Number of selectors 10485472 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.39075671 +# PT2 -0.14162345 0.00028090 +# rPT2 -0.13809767 0.00027391 +# +# E+PT2 -263.53238016 0.00028090 +# E+rPT2 -263.52885438 0.00027391 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 4.674660877864677E-003 + E = -263.390756706969 + Variance = 0.850378408365922 + PT norm = 0.159784348769624 + PT2 = -0.141623450659060 + rPT2 = -0.138097673688966 + E+PT2 = -263.532380157628 +/- 2.809011168647108E-004 + E+rPT2 = -263.528854380657 +/- 2.739079622416131E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.29225973942 + Vee = 295.631747455478 + Vecp = 0.000000000000000E+000 + T = 262.999462491915 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1391 -263.59941561 + -0.1408 -263.54769095 + -0.1416 -263.56090269 + -0.1446 -263.57278127 + -0.1549 -263.57723895 + -0.1881 -263.56846822 + -0.2420 -263.56590229 + =========== =================== + +Wall time: 15:29:48 + diff --git a/pyridazine/cc-pvdz/pyridazine.natorb.out b/pyridazine/cc-pvdz/pyridazine.natorb.out new file mode 100644 index 0000000..2d0f5d4 --- /dev/null +++ b/pyridazine/cc-pvdz/pyridazine.natorb.out @@ -0,0 +1,233 @@ +Date: 06/11/2020 00:11:09 +=============== +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 : pyridazine + + +Task server running : tcp://172.28.1.76:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041256 s ] [ CPU TIME: 0.019568 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042845 s ] [ CPU TIME: 0.020089 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072318 s ] [ CPU TIME: 0.020884 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072908 s ] [ CPU TIME: 0.021290 s ] <<<<< .. + +* mo_num 104 + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.281496 s ] [ CPU TIME: 3.365470 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.311523 s ] [ CPU TIME: 5.147618 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 10485760 +* Dimension of the psi arrays 10485760 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1152883 +* Number of unique alpha determinants 1183799 + Read psi_coef 10485760 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.215717 GB ] [ VIRT MEM : 7.177837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.694821 s ] [ CPU TIME: 3511.686512 s ] <<<<< .. + +* Number of active MOs 98 +* Number of core MOs 6 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 5 6 + Active MOs: + 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 + Core, Inactive and Active MOs: + 1 2 3 4 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 + +.. >>>>> [ RES MEM : 2.215866 GB ] [ VIRT MEM : 7.177837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.698893 s ] [ CPU TIME: 3511.977013 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 2.0000000000 10.0000000000 + 6 2.0000000000 12.0000000000 + 7 1.9890423034 13.9890423034 + 8 1.9868705722 15.9759128756 + 9 1.9862726396 17.9621855151 + 10 1.9823962657 19.9445817809 + 11 1.9821513098 21.9267330907 + 12 1.9809594548 23.9076925455 + 13 1.9788918080 25.8865843535 + 14 1.9773992991 27.8639836526 + 15 1.9773528458 29.8413364984 + 16 1.9751264842 31.8164629826 + 17 1.9727390319 33.7892020145 + 18 1.9717705635 35.7609725780 + 19 1.9694972026 37.7304697806 + 20 1.9428675550 39.6733373357 + 21 1.9339943309 41.6073316665 + 22 0.0622364438 41.6695681103 + 23 0.0442929943 41.7138611046 + 24 0.0212152855 41.7350763900 + 25 0.0202972651 41.7553736551 + 26 0.0166908577 41.7720645129 + 27 0.0165862619 41.7886507748 + 28 0.0141579895 41.8028087643 + 29 0.0126278443 41.8154366086 + 30 0.0121863088 41.8276229174 + 31 0.0106204452 41.8382433626 + 32 0.0102114586 41.8484548212 + 33 0.0100418933 41.8584967146 + 34 0.0088143327 41.8673110473 + 35 0.0075169373 41.8748279846 + 36 0.0064580248 41.8812860094 + 37 0.0062759637 41.8875619730 + 38 0.0060765004 41.8936384735 + 39 0.0050816483 41.8987201217 + 40 0.0050403581 41.9037604798 + 41 0.0050012286 41.9087617084 + 42 0.0046727391 41.9134344475 + 43 0.0046069200 41.9180413675 + 44 0.0044905951 41.9225319627 + 45 0.0044590911 41.9269910538 + 46 0.0041199647 41.9311110184 + 47 0.0039779579 41.9350889763 + 48 0.0039009900 41.9389899663 + 49 0.0036987970 41.9426887633 + 50 0.0034849986 41.9461737618 + 51 0.0034604155 41.9496341773 + 52 0.0031467609 41.9527809382 + 53 0.0031148297 41.9558957680 + 54 0.0027772340 41.9586730020 + 55 0.0024617736 41.9611347756 + 56 0.0023165363 41.9634513119 + 57 0.0020459392 41.9654972511 + 58 0.0020373326 41.9675345837 + 59 0.0019967362 41.9695313199 + 60 0.0019427454 41.9714740654 + 61 0.0019315817 41.9734056471 + 62 0.0017696412 41.9751752883 + 63 0.0015459975 41.9767212858 + 64 0.0015202019 41.9782414878 + 65 0.0013647140 41.9796062017 + 66 0.0012714438 41.9808776456 + 67 0.0012506603 41.9821283058 + 68 0.0011647791 41.9832930850 + 69 0.0010957657 41.9843888507 + 70 0.0010582201 41.9854470708 + 71 0.0009745203 41.9864215911 + 72 0.0009486031 41.9873701942 + 73 0.0008914205 41.9882616147 + 74 0.0008858557 41.9891474704 + 75 0.0008023321 41.9899498025 + 76 0.0007630883 41.9907128907 + 77 0.0007539298 41.9914668206 + 78 0.0006961186 41.9921629391 + 79 0.0006853795 41.9928483187 + 80 0.0006055047 41.9934538234 + 81 0.0005918056 41.9940456289 + 82 0.0005293461 41.9945749750 + 83 0.0005123383 41.9950873133 + 84 0.0004787026 41.9955660159 + 85 0.0004322247 41.9959982406 + 86 0.0004120504 41.9964102910 + 87 0.0003984226 41.9968087136 + 88 0.0003978102 41.9972065239 + 89 0.0003350786 41.9975416025 + 90 0.0003103822 41.9978519847 + 91 0.0003078800 41.9981598647 + 92 0.0002553846 41.9984152493 + 93 0.0002541398 41.9986693891 + 94 0.0002055178 41.9988749069 + 95 0.0001649786 41.9990398856 + 96 0.0001645211 41.9992044067 + 97 0.0001346337 41.9993390404 + 98 0.0001266157 41.9994656561 + 99 0.0001130907 41.9995787468 + 100 0.0001042762 41.9996830230 + 101 0.0001013895 41.9997844125 + 102 0.0000920724 41.9998764849 + 103 0.0000790585 41.9999555434 + 104 0.0000444566 42.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 2.219719 GB ] [ VIRT MEM : 7.268013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.728946 s ] [ CPU TIME: 3514.103637 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.219936 GB ] [ VIRT MEM : 7.268013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.730013 s ] [ CPU TIME: 3514.179141 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:02:27 + diff --git a/pyridazine/cc-pvdz/pyridazine.nofci.out b/pyridazine/cc-pvdz/pyridazine.nofci.out new file mode 100644 index 0000000..abc86d6 --- /dev/null +++ b/pyridazine/cc-pvdz/pyridazine.nofci.out @@ -0,0 +1,4607 @@ +Date: 06/11/2020 00:13:36 +=============== +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 : pyridazine + + +Task server running : tcp://172.28.1.76:41279 +* mo_num 104 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001066 s ] [ CPU TIME: 0.144917 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.005822 s ] [ CPU TIME: 0.433992 s ] <<<<< .. + +* N_int 2 + MO map initialized: 14908530 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.019166 s ] [ CPU TIME: 1.258999 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.021685 s ] [ CPU TIME: 1.414430 s ] <<<<< .. + + AO map initialized : 18638565 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011429 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.026636 s ] [ CPU TIME: 1.706887 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.030410 s ] [ CPU TIME: 1.939809 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011497 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.035697 s ] [ CPU TIME: 2.237488 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011555 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.039830 s ] [ CPU TIME: 2.475628 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011723 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043813 s ] [ CPU TIME: 2.729048 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011723 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045036 s ] [ CPU TIME: 2.808854 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013195 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.123999 s ] [ CPU TIME: 6.620618 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013344 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.128301 s ] [ CPU TIME: 6.894715 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013363 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.131950 s ] [ CPU TIME: 7.126865 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.013374 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.134947 s ] [ CPU TIME: 7.317597 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.688729 -1.225325 +C 6.000000 0.000000 -0.688729 -1.225325 +C 6.000000 0.000000 1.319090 0.018592 +C 6.000000 0.000000 -1.319090 0.018592 +N 7.000000 0.000000 0.667971 1.180619 +N 7.000000 0.000000 -0.667971 1.180619 +H 1.000000 0.000000 2.396137 0.102130 +H 1.000000 0.000000 -2.396137 0.102130 +H 1.000000 0.000000 1.264794 -2.137705 +H 1.000000 0.000000 -1.264794 -2.137705 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 113.518476486206 MB + Number of AO integrals : 9772013 + cpu time : 373.212602000000 s + wall time : 6.00282406806946 s ( x 62.1728369460655 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.129395 GB ] [ VIRT MEM : 5.192432 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.074817 s ] [ CPU TIME: 376.490469 s ] <<<<< .. + + Buffers : 39.22267 MB / core + 52.72727 % in 4.42650389671326 s 170.280529022217 MB + 95.45454 % in 5.78034806251526 s 173.416458129883 MB + Molecular integrals provided: + Size of MO map 173.084579467773 MB + Number of MO integrals: 8912486 + cpu time : 394.080466000000 s + wall time : 6.67584085464478 s ( x 59.0308359022392 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.899353 GB ] [ VIRT MEM : 6.027222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.734390 s ] [ CPU TIME: 770.821562 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.899353 GB ] [ VIRT MEM : 6.027222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.735999 s ] [ CPU TIME: 770.932895 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.900139 GB ] [ VIRT MEM : 6.027222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.758963 s ] [ CPU TIME: 772.515312 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.900139 GB ] [ VIRT MEM : 6.027222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.759683 s ] [ CPU TIME: 772.565473 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.903156 GB ] [ VIRT MEM : 6.030209 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.785245 s ] [ CPU TIME: 774.330003 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.903229 GB ] [ VIRT MEM : 6.030209 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.841250 s ] [ CPU TIME: 778.211015 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.903229 GB ] [ VIRT MEM : 6.030209 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.842020 s ] [ CPU TIME: 778.264686 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.903477 GB ] [ VIRT MEM : 6.033195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.843374 s ] [ CPU TIME: 778.358942 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.914547 GB ] [ VIRT MEM : 6.056656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.846101 s ] [ CPU TIME: 778.545139 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.914547 GB ] [ VIRT MEM : 6.056656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.846878 s ] [ CPU TIME: 778.599050 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.914547 GB ] [ VIRT MEM : 6.056656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.864113 s ] [ CPU TIME: 779.786106 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.914547 GB ] [ VIRT MEM : 6.056656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.864922 s ] [ CPU TIME: 779.842286 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.917885 GB ] [ VIRT MEM : 7.949242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.420608 s ] [ CPU TIME: 813.552170 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.917885 GB ] [ VIRT MEM : 7.949242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.438567 s ] [ CPU TIME: 814.107141 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.919811 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.501724 s ] [ CPU TIME: 818.049375 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.919811 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.530685 s ] [ CPU TIME: 820.100938 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.919811 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.632695 s ] [ CPU TIME: 827.297806 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.919811 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.659649 s ] [ CPU TIME: 829.206508 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.919998 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.666848 s ] [ CPU TIME: 829.716053 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.919998 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.667660 s ] [ CPU TIME: 829.773636 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.919998 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.669175 s ] [ CPU TIME: 829.880696 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.919998 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.670001 s ] [ CPU TIME: 829.939084 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.919998 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.670348 s ] [ CPU TIME: 829.964011 s ] <<<<< .. + +* Nuclear repulsion energy 208.2702930850542 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.919998 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.671486 s ] [ CPU TIME: 830.043879 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.925098 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.680407 s ] [ CPU TIME: 830.675528 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.925098 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.681207 s ] [ CPU TIME: 830.732279 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.925098 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.682199 s ] [ CPU TIME: 830.802447 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.926022 GB ] [ VIRT MEM : 8.015461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.694292 s ] [ CPU TIME: 831.651602 s ] <<<<< .. + +* Energy of state 1 -262.6681549732060 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.926563 GB ] [ VIRT MEM : 8.018711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.784914 s ] [ CPU TIME: 838.059528 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.926563 GB ] [ VIRT MEM : 8.018711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.785802 s ] [ CPU TIME: 838.122543 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.926994 GB ] [ VIRT MEM : 8.021698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.787979 s ] [ CPU TIME: 838.276693 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.926994 GB ] [ VIRT MEM : 8.021698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.788433 s ] [ CPU TIME: 838.309120 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.926994 GB ] [ VIRT MEM : 8.021698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.788822 s ] [ CPU TIME: 838.336487 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.6681549732060 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 98 + Active MOs: + 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 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.929573 GB ] [ VIRT MEM : 8.032425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.826640 s ] [ CPU TIME: 840.528664 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.929817 GB ] [ VIRT MEM : 8.032425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.534288 s ] [ CPU TIME: 853.290469 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.931011 GB ] [ VIRT MEM : 8.032425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.540798 s ] [ CPU TIME: 853.732168 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.931046 GB ] [ VIRT MEM : 8.032429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.584474 s ] [ CPU TIME: 856.737135 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.2427136569154784E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.66815497 +# PT2 -1.12326147 0.00000000 +# rPT2 -0.70974333 0.00000000 +# +# E+PT2 -263.79141644 0.00000000 +# E+rPT2 -263.37789830 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.668154973206 + Variance = 2.75469803752325 + PT norm = 0.763302394671920 + PT2 = -1.12326146763264 + rPT2 = -0.709743326183170 + E+PT2 = -263.791416440839 +/- 0.000000000000000E+000 + E+rPT2 = -263.377898299389 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.931046 GB ] [ VIRT MEM : 8.032429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.586488 s ] [ CPU TIME: 856.877802 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 = 208.270293085054 + Ven = -1030.19305708131 + Vee = 296.695581516512 + Vecp = 0.000000000000000E+000 + T = 262.559027506535 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.931080 GB ] [ VIRT MEM : 8.032429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.638322 s ] [ CPU TIME: 860.460349 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.931080 GB ] [ VIRT MEM : 8.032429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.641713 s ] [ CPU TIME: 860.688564 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.931080 GB ] [ VIRT MEM : 8.032429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.644885 s ] [ CPU TIME: 860.900909 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.931515 GB ] [ VIRT MEM : 8.032429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.670398 s ] [ CPU TIME: 862.645319 s ] <<<<< .. + +* Energy of state 1 -262.7041238318717 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.931686 GB ] [ VIRT MEM : 8.032429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.725311 s ] [ CPU TIME: 866.429323 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.931686 GB ] [ VIRT MEM : 8.032429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.725675 s ] [ CPU TIME: 866.454986 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7041238318717 + +.. >>>>> [ RES MEM : 1.935207 GB ] [ VIRT MEM : 8.035416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.732590 s ] [ CPU TIME: 866.937389 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.935207 GB ] [ VIRT MEM : 8.035416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.732971 s ] [ CPU TIME: 866.964305 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5893142335116864E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -263.7325282986 0.00 2.6752418651 0.4781748950 0.4442 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.938278 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.197062 s ] [ CPU TIME: 882.742698 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.938278 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.197434 s ] [ CPU TIME: 882.768875 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4691986474142537E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.70412383 +# PT2 -1.02840447 0.00000000 +# rPT2 -0.69572584 0.00000000 +# +# E+PT2 -263.73252830 0.00000000 +# E+rPT2 -263.39984967 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.704123831872 + Variance = 2.67524186513078 + PT norm = 0.691501912497516 + PT2 = -1.02840446672074 + rPT2 = -0.695725837455302 + E+PT2 = -263.732528298592 +/- 0.000000000000000E+000 + E+rPT2 = -263.399849669327 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.30385877986 + Vee = 296.690252047395 + Vecp = 0.000000000000000E+000 + T = 262.639189815535 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7097 -264.48935547 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.938297 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.236727 s ] [ CPU TIME: 885.450040 s ] <<<<< .. + +* Energy of state 1 -262.7232766963397 +* S^2 of state 1 0.9966396092686236E-02 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 8 +* Number of unique alpha determinants 8 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.938465 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.286823 s ] [ CPU TIME: 888.919340 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.938465 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.287198 s ] [ CPU TIME: 888.945965 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7232766963397 + +.. >>>>> [ RES MEM : 1.938465 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.291585 s ] [ CPU TIME: 889.251997 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.938465 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.291956 s ] [ CPU TIME: 889.278203 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5947294458746910E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -263.7053327086 0.00 2.6414395735 0.4249649219 0.4366 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.938797 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.747340 s ] [ CPU TIME: 906.165839 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.938797 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.747672 s ] [ CPU TIME: 906.189122 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7191559512990219E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.72327670 +# PT2 -0.98205601 0.00000000 +# rPT2 -0.68917908 0.00000000 +# +# E+PT2 -263.70533271 0.00000000 +# E+rPT2 -263.41245578 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 9.966396092686236E-003 + E = -262.723276696340 + Variance = 2.64143957350766 + PT norm = 0.651893336262593 + PT2 = -0.982056012239126 + rPT2 = -0.689179078846930 + E+PT2 = -263.705332708579 +/- 0.000000000000000E+000 + E+rPT2 = -263.412455775187 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.35560792602 + Vee = 296.684656567999 + Vecp = 0.000000000000000E+000 + T = 262.677381576622 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6957 -264.73950401 + -0.7097 -264.55742341 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.938839 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.799557 s ] [ CPU TIME: 909.755733 s ] <<<<< .. + +* Energy of state 1 -262.7472172308437 +* S^2 of state 1 0.3886342304221645E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 13 +* Number of unique alpha determinants 13 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.938934 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.850554 s ] [ CPU TIME: 913.274239 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.938934 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.850930 s ] [ CPU TIME: 913.300956 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7472172308437 + +.. >>>>> [ RES MEM : 1.938934 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.855338 s ] [ CPU TIME: 913.608475 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.938934 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.855679 s ] [ CPU TIME: 913.632346 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6055598706007003E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -263.6716846814 0.00 2.5819520039 0.3782436554 0.5087 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.938942 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.381165 s ] [ CPU TIME: 934.294772 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.938942 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.381554 s ] [ CPU TIME: 934.321483 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1033867640283498 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.74721723 +# PT2 -0.92446745 0.00000000 +# rPT2 -0.67075763 0.00000000 +# +# E+PT2 -263.67168468 0.00000000 +# E+rPT2 -263.41797486 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 3.886342304221645E-002 + E = -262.747217230844 + Variance = 2.58195200391137 + PT norm = 0.615015166831211 + PT2 = -0.924467450568218 + rPT2 = -0.670757631950185 + E+PT2 = -263.671684681412 +/- 0.000000000000000E+000 + E+rPT2 = -263.417974862794 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.40547937083 + Vee = 296.666678978506 + Vecp = 0.000000000000000E+000 + T = 262.721290076424 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6892 -263.61893465 + -0.6957 -263.84397052 + -0.7097 -264.10936326 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.939896 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.426529 s ] [ CPU TIME: 937.359204 s ] <<<<< .. + +* Energy of state 1 -262.7684544573484 +* S^2 of state 1 0.8128139576433898E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 18 +* Number of unique alpha determinants 18 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.939968 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.476504 s ] [ CPU TIME: 940.787998 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.939968 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.476878 s ] [ CPU TIME: 940.816068 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7684544573484 + +.. >>>>> [ RES MEM : 1.939968 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.482305 s ] [ CPU TIME: 941.199707 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.939968 GB ] [ VIRT MEM : 8.037685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.482675 s ] [ CPU TIME: 941.226060 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6272207200527191E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 37 -263.6513815424 0.00 2.5355445372 0.3466634837 0.6500 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.940254 GB ] [ VIRT MEM : 8.037827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.153236 s ] [ CPU TIME: 974.790636 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.940254 GB ] [ VIRT MEM : 8.037827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.153576 s ] [ CPU TIME: 974.810984 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1307056521792060 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.76845446 +# PT2 -0.88292709 0.00000000 +# rPT2 -0.65564047 0.00000000 +# +# E+PT2 -263.65138154 0.00000000 +# E+rPT2 -263.42409493 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 8.128139576433898E-003 + E = -262.768454457348 + Variance = 2.53554453715791 + PT norm = 0.588781354747724 + PT2 = -0.882927085059000 + rPT2 = -0.655640474214145 + E+PT2 = -263.651381542407 +/- 0.000000000000000E+000 + E+rPT2 = -263.424094931563 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.42875995733 + Vee = 296.645071933798 + Vecp = 0.000000000000000E+000 + T = 262.744940481134 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6708 -263.68952610 + -0.6892 -263.65018948 + -0.6957 -263.77106818 + -0.7097 -263.94972251 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.941067 GB ] [ VIRT MEM : 8.049709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.195678 s ] [ CPU TIME: 977.539652 s ] <<<<< .. + +* Energy of state 1 -262.7860933982538 +* S^2 of state 1 0.2089835338764116E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 32 +* Number of unique alpha determinants 32 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.941265 GB ] [ VIRT MEM : 8.049709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.241382 s ] [ CPU TIME: 980.641761 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.941265 GB ] [ VIRT MEM : 8.049709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.241724 s ] [ CPU TIME: 980.666184 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7860933982538 + +.. >>>>> [ RES MEM : 1.941265 GB ] [ VIRT MEM : 8.049709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.245669 s ] [ CPU TIME: 980.945112 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.941265 GB ] [ VIRT MEM : 8.049709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.245990 s ] [ CPU TIME: 980.968327 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6705424189567566E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 70 -263.6178481053 0.952E-02 2.4669383485 0.3147663167 1.0142 + 76 -263.6350495867 0.00 2.4900105010 0.3236875222 1.0737 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.942093 GB ] [ VIRT MEM : 8.049709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.335661 s ] [ CPU TIME: 1044.451076 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.942093 GB ] [ VIRT MEM : 8.049709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.336033 s ] [ CPU TIME: 1044.476464 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1534101054733243 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.78609340 +# PT2 -0.84895619 0.00000000 +# rPT2 -0.64135695 0.00000000 +# +# E+PT2 -263.63504959 0.00000000 +# E+rPT2 -263.42745035 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 2.089835338764116E-002 + E = -262.786093398254 + Variance = 2.49001050102050 + PT norm = 0.568935428865022 + PT2 = -0.848956188460475 + rPT2 = -0.641356947323986 + E+PT2 = -263.635049586714 +/- 0.000000000000000E+000 + E+rPT2 = -263.427450345578 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.44668465668 + Vee = 296.625125205131 + Vecp = 0.000000000000000E+000 + T = 262.765172968237 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6556 -263.57811468 + -0.6708 -263.63509403 + -0.6892 -263.63472564 + -0.6957 -263.71882128 + -0.7097 -263.85313768 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.943329 GB ] [ VIRT MEM : 8.049778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.385480 s ] [ CPU TIME: 1047.764911 s ] <<<<< .. + +* Energy of state 1 -262.8091489471833 +* S^2 of state 1 0.2327722021003817E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 64 +* Number of unique alpha determinants 64 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.943382 GB ] [ VIRT MEM : 8.049778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.440088 s ] [ CPU TIME: 1051.415546 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.943382 GB ] [ VIRT MEM : 8.049778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.440465 s ] [ CPU TIME: 1051.441858 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8091489471833 + +.. >>>>> [ RES MEM : 1.943382 GB ] [ VIRT MEM : 8.049778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.445011 s ] [ CPU TIME: 1051.759012 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.943382 GB ] [ VIRT MEM : 8.049778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.445379 s ] [ CPU TIME: 1051.785067 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7571858167648315E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 68 -263.6020176072 0.887E-02 2.4275098772 0.2896267404 1.1662 + 154 -263.6193844776 0.00 2.4353460210 0.2992579703 1.6989 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.943382 GB ] [ VIRT MEM : 8.049778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.159585 s ] [ CPU TIME: 1161.230435 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.943382 GB ] [ VIRT MEM : 8.049778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.159961 s ] [ CPU TIME: 1161.255814 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1825631246412555 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.80914895 +# PT2 -0.81023553 0.00000000 +# rPT2 -0.62361405 0.00000000 +# +# E+PT2 -263.61938448 0.00000000 +# E+rPT2 -263.43276300 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 2.327722021003817E-002 + E = -262.809148947183 + Variance = 2.43534602103614 + PT norm = 0.547044760758993 + PT2 = -0.810235530417398 + rPT2 = -0.623614054294863 + E+PT2 = -263.619384477601 +/- 0.000000000000000E+000 + E+rPT2 = -263.432763001478 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.44540248762 + Vee = 296.589958685307 + Vecp = 0.000000000000000E+000 + T = 262.776001770074 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6414 -263.61948829 + -0.6556 -263.60210829 + -0.6708 -263.62393263 + -0.6892 -263.62769104 + -0.6957 -263.68628432 + -0.7097 -263.78683232 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.950153 GB ] [ VIRT MEM : 8.053848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.283728 s ] [ CPU TIME: 1169.915509 s ] <<<<< .. + +* Energy of state 1 -262.8382174017781 +* S^2 of state 1 0.2641476378373067E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 116 +* Number of unique alpha determinants 116 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.950306 GB ] [ VIRT MEM : 8.053848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.350993 s ] [ CPU TIME: 1174.505370 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.950306 GB ] [ VIRT MEM : 8.053848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.351364 s ] [ CPU TIME: 1174.532607 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8382174017781 + +.. >>>>> [ RES MEM : 1.950306 GB ] [ VIRT MEM : 8.053848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.356133 s ] [ CPU TIME: 1174.874414 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.950306 GB ] [ VIRT MEM : 8.053848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.356509 s ] [ CPU TIME: 1174.901163 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9304726123809814E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4604526704 0.153 2.2730193618 0.2020184044 1.1301 + 212 -263.5931478636 0.419E-02 2.3430090792 0.2683654393 2.2009 + 313 -263.6001512141 0.00 2.3616839346 0.2709160942 2.7537 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.950390 GB ] [ VIRT MEM : 8.053848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.128441 s ] [ CPU TIME: 1362.805073 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.950390 GB ] [ VIRT MEM : 8.053848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.128829 s ] [ CPU TIME: 1362.830760 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2192379986657649 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.83821740 +# PT2 -0.76193381 0.00000000 +# rPT2 -0.59951543 0.00000000 +# +# E+PT2 -263.60015121 0.00000000 +# E+rPT2 -263.43773283 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.641476378373067E-002 + E = -262.838217401778 + Variance = 2.36168393460220 + PT norm = 0.520496007886785 + PT2 = -0.761933812274034 + rPT2 = -0.599515432793390 + E+PT2 = -263.600151214052 +/- 0.000000000000000E+000 + E+rPT2 = -263.437732834572 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.45623351152 + Vee = 296.548682868079 + Vecp = 0.000000000000000E+000 + T = 262.799040156609 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6236 -263.56137026 + -0.6414 -263.58395871 + -0.6556 -263.58611053 + -0.6708 -263.60232004 + -0.6892 -263.61051050 + -0.6957 -263.65216685 + -0.7097 -263.72677708 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.961987 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.350264 s ] [ CPU TIME: 1378.438328 s ] <<<<< .. + +* Energy of state 1 -262.8761070261432 +* S^2 of state 1 0.3223153125093237E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 204 +* Number of unique alpha determinants 205 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.961987 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.416223 s ] [ CPU TIME: 1382.730423 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.961987 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.416624 s ] [ CPU TIME: 1382.759547 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8761070261432 + +.. >>>>> [ RES MEM : 1.961987 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.421359 s ] [ CPU TIME: 1383.098999 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.961987 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.421762 s ] [ CPU TIME: 1383.128076 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1277046203613281E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4402510391 0.145 2.1508161519 0.1765241970 1.6114 + 265 -263.5744468251 0.488E-02 2.2369708623 0.2391460024 2.6572 + 411 -263.5767671466 0.453E-02 2.2534879648 0.2392294506 3.7218 + 552 -263.5794137552 0.399E-02 2.2571615384 0.2404139136 4.7643 + 626 -263.5814876421 0.00 2.2649775472 0.2410326545 5.2448 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.962700 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.686228 s ] [ CPU TIME: 1749.372100 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.962700 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.686611 s ] [ CPU TIME: 1749.396398 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2662399086883785 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.87610703 +# PT2 -0.70538062 0.00000000 +# rPT2 -0.56838199 0.00000000 +# +# E+PT2 -263.58148764 0.00000000 +# E+rPT2 -263.44448902 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 3.223153125093237E-002 + E = -262.876107026143 + Variance = 2.26497754715553 + PT norm = 0.490950765868891 + PT2 = -0.705380615972144 + rPT2 = -0.568381994954205 + E+PT2 = -263.581487642115 +/- 0.000000000000000E+000 + E+rPT2 = -263.444489021097 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.44953886077 + Vee = 296.485681381709 + Vecp = 0.000000000000000E+000 + T = 262.817457367867 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5995 -263.56783212 + -0.6236 -263.56524402 + -0.6414 -263.57487052 + -0.6556 -263.57794160 + -0.6708 -263.58873512 + -0.6892 -263.59650200 + -0.6957 -263.62550518 + =========== =================== + +* Number of unique alpha determinants 345 +* Number of unique beta determinants 345 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.962914 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.734017 s ] [ CPU TIME: 1752.569576 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.962914 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.734998 s ] [ CPU TIME: 1752.639067 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.962914 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.736134 s ] [ CPU TIME: 1752.718983 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.962914 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.736928 s ] [ CPU TIME: 1752.774861 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.962914 GB ] [ VIRT MEM : 8.190735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.737272 s ] [ CPU TIME: 1752.799518 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2841301262378693E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -262.8761776710 0.032244 0.222E-01 + 2 -262.9233373518 0.039969 0.244E-02 + 3 -262.9241571606 0.038884 0.880E-04 + 4 -262.9242609243 0.039344 0.343E-05 + 5 -262.9242659882 0.039297 0.166E-06 + 6 -262.9242662275 0.039296 0.489E-08 + 7 -262.9242662349 0.039298 0.103E-09 + 8 -262.9242662351 0.039299 0.209E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.964359 GB ] [ VIRT MEM : 8.220455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.775954 s ] [ CPU TIME: 1755.527326 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.964359 GB ] [ VIRT MEM : 8.220455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.776345 s ] [ CPU TIME: 1755.555492 s ] <<<<< .. + +* Energy of state 1 -262.9242662350687 +* S^2 of state 1 0.3929866618708183E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.964584 GB ] [ VIRT MEM : 8.220455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.857115 s ] [ CPU TIME: 1760.377450 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.964584 GB ] [ VIRT MEM : 8.220455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.857500 s ] [ CPU TIME: 1760.404632 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9242662350687 + +.. >>>>> [ RES MEM : 1.964848 GB ] [ VIRT MEM : 8.220455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.867360 s ] [ CPU TIME: 1761.100346 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.964848 GB ] [ VIRT MEM : 8.220455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.867757 s ] [ CPU TIME: 1761.128631 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1970378160476684E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5626702912 0.172E-03 2.1427940701 0.2073953447 2.3863 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.960567 GB ] [ VIRT MEM : 8.213482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.945829 s ] [ CPU TIME: 1966.770277 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.960567 GB ] [ VIRT MEM : 8.213482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.946203 s ] [ CPU TIME: 1966.794373 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3248368405576092 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.92426624 +# PT2 -0.63839071 0.00016348 +# rPT2 -0.52874741 0.00013541 +# +# E+PT2 -263.56265695 0.00016348 +# E+rPT2 -263.45301365 0.00013541 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.929866618708183E-002 + E = -262.924266235069 + Variance = 2.14308958789439 + PT norm = 0.455372628346441 + PT2 = -0.638390713381375 + rPT2 = -0.528747412898922 + E+PT2 = -263.562656948450 +/- 1.634832933648797E-004 + E+rPT2 = -263.453013647968 +/- 1.354051157182725E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.43178698406 + Vee = 296.402351635688 + Vecp = 0.000000000000000E+000 + T = 262.834876028249 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5684 -263.56673692 + -0.5995 -263.56717494 + -0.6236 -263.56612668 + -0.6414 -263.57101169 + -0.6556 -263.57335619 + -0.6708 -263.58036974 + -0.6892 -263.58641552 + =========== =================== + +* Number of unique alpha determinants 582 +* Number of unique beta determinants 583 + +.. >>>>> [ RES MEM : 1.960758 GB ] [ VIRT MEM : 8.213482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.093556 s ] [ CPU TIME: 1976.430133 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5241930484771729E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -262.9243115826 0.039263 0.247E-01 + 2 -262.9818061669 0.046853 0.197E-02 + 3 -262.9826473910 0.045565 0.856E-04 + 4 -262.9827525512 0.046203 0.267E-05 + 5 -262.9827570783 0.046168 0.138E-06 + 6 -262.9827573060 0.046167 0.348E-08 + 7 -262.9827573123 0.046169 0.825E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.964333 GB ] [ VIRT MEM : 8.215794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.134021 s ] [ CPU TIME: 1979.324337 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.964333 GB ] [ VIRT MEM : 8.215794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.134401 s ] [ CPU TIME: 1979.352157 s ] <<<<< .. + +* Energy of state 1 -262.9827573122701 +* S^2 of state 1 0.4616924171013186E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.963737 GB ] [ VIRT MEM : 8.214638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.413562 s ] [ CPU TIME: 1997.287295 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.963737 GB ] [ VIRT MEM : 8.214638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.413941 s ] [ CPU TIME: 1997.314970 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 82 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9827573122701 + +.. >>>>> [ RES MEM : 1.963737 GB ] [ VIRT MEM : 8.214638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.421975 s ] [ CPU TIME: 1997.890070 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.963737 GB ] [ VIRT MEM : 8.214638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.422350 s ] [ CPU TIME: 1997.917427 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 82 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3356729149818420E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5455376888 0.410E-03 1.9949112288 0.1721692329 4.1924 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.968079 GB ] [ VIRT MEM : 8.221321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.256803 s ] [ CPU TIME: 2331.884338 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.968079 GB ] [ VIRT MEM : 8.221321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.257183 s ] [ CPU TIME: 2331.909211 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 82 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3946577675786863 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.98275731 +# PT2 -0.56250922 0.00047013 +# rPT2 -0.47991408 0.00040110 +# +# E+PT2 -263.54526653 0.00047013 +# E+rPT2 -263.46267139 0.00040110 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.616924171013186E-002 + E = -262.982757312270 + Variance = 1.99363290998637 + PT norm = 0.414854222876795 + PT2 = -0.562509221025915 + rPT2 = -0.479914076253975 + E+PT2 = -263.545266533296 +/- 4.701299796654347E-004 + E+rPT2 = -263.462671388524 +/- 4.010991935366738E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.49686047282 + Vee = 296.349826631870 + Vecp = 0.000000000000000E+000 + T = 262.893983443620 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5287 -263.55758372 + -0.5684 -263.56127653 + -0.5995 -263.56305054 + -0.6236 -263.56336787 + -0.6414 -263.56656439 + -0.6556 -263.56850206 + -0.6708 -263.57330798 + =========== =================== + +* Number of unique alpha determinants 1032 +* Number of unique beta determinants 1031 + +.. >>>>> [ RES MEM : 1.968304 GB ] [ VIRT MEM : 8.221321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.328255 s ] [ CPU TIME: 2336.532328 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.9963426738977432E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -262.9827936852 0.046170 0.259E-01 + 2 -263.0479050906 0.047029 0.208E-02 + 3 -263.0489217968 0.044980 0.965E-04 + 4 -263.0490546956 0.045052 0.317E-05 + 5 -263.0490605160 0.044999 0.180E-06 + 6 -263.0490608058 0.044996 0.560E-08 + 7 -263.0490608160 0.044998 0.139E-09 + 8 -263.0490608163 0.044998 0.311E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.976021 GB ] [ VIRT MEM : 8.224777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.400233 s ] [ CPU TIME: 2341.534362 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.976021 GB ] [ VIRT MEM : 8.224777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.400655 s ] [ CPU TIME: 2341.564626 s ] <<<<< .. + +* Energy of state 1 -263.0490608162664 +* S^2 of state 1 0.4499813706926146E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.975395 GB ] [ VIRT MEM : 8.223621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.601592 s ] [ CPU TIME: 2351.879100 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.975395 GB ] [ VIRT MEM : 8.223621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.602003 s ] [ CPU TIME: 2351.908805 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 99 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0490608162664 + +.. >>>>> [ RES MEM : 1.975395 GB ] [ VIRT MEM : 8.223621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.609317 s ] [ CPU TIME: 2352.426403 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.975395 GB ] [ VIRT MEM : 8.223621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.609672 s ] [ CPU TIME: 2352.451714 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 99 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6129368543624878E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5330492776 0.609E-03 1.8286620684 0.1382215391 7.9272 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.018200 GB ] [ VIRT MEM : 8.276188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.421120 s ] [ CPU TIME: 2974.355578 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.018200 GB ] [ VIRT MEM : 8.276188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.421526 s ] [ CPU TIME: 2974.384554 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 99 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4712994216691822 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.04906082 +# PT2 -0.48418254 0.00017106 +# rPT2 -0.42536989 0.00015028 +# +# E+PT2 -263.53324336 0.00017106 +# E+rPT2 -263.47443070 0.00015028 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.499813706926146E-002 + E = -263.049060816266 + Variance = 1.82953908897086 + PT norm = 0.371836504089137 + PT2 = -0.484182542657188 + rPT2 = -0.425369887214782 + E+PT2 = -263.533243358924 +/- 1.710592815063908E-004 + E+rPT2 = -263.474430703481 +/- 1.502810631752439E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.48621918833 + Vee = 296.249437112100 + Vecp = 0.000000000000000E+000 + T = 262.917428174907 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4799 -263.56613724 + -0.5287 -263.56248100 + -0.5684 -263.56287505 + -0.5995 -263.56350382 + -0.6236 -263.56361457 + -0.6414 -263.56552693 + -0.6556 -263.56684164 + =========== =================== + +* Number of unique alpha determinants 1801 +* Number of unique beta determinants 1799 + +.. >>>>> [ RES MEM : 2.018829 GB ] [ VIRT MEM : 8.276188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.487949 s ] [ CPU TIME: 2979.032225 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1902533322572708E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.0490645923 0.045000 0.254E-01 + 2 -263.1195990011 0.041373 0.170E-02 + 3 -263.1206166684 0.039709 0.954E-04 + 4 -263.1207503030 0.039905 0.306E-05 + 5 -263.1207558325 0.039900 0.234E-06 + 6 -263.1207562279 0.039884 0.131E-07 + 7 -263.1207562524 0.039885 0.508E-09 + 8 -263.1207562534 0.039885 0.158E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.031761 GB ] [ VIRT MEM : 8.285366 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.632772 s ] [ CPU TIME: 2989.433857 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.029053 GB ] [ VIRT MEM : 8.280777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.633622 s ] [ CPU TIME: 2989.495345 s ] <<<<< .. + +* Energy of state 1 -263.1207562533552 +* S^2 of state 1 0.3988545058146064E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.029053 GB ] [ VIRT MEM : 8.280777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.077010 s ] [ CPU TIME: 3013.021452 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.029053 GB ] [ VIRT MEM : 8.280777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.077412 s ] [ CPU TIME: 3013.049894 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -263.1207562533552 + +.. >>>>> [ RES MEM : 2.028656 GB ] [ VIRT MEM : 8.276871 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.086702 s ] [ CPU TIME: 3013.697912 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.028656 GB ] [ VIRT MEM : 8.276871 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.087099 s ] [ CPU TIME: 3013.725950 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 10682 +* Number of fragmented tasks 442 +* Number of threads for PT2 72 +* Memory (Gb) 0.1167822659015656 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5261407494 0.128E-02 1.6398145236 0.1076282363 7.5013 + 7 -263.5248790476 0.655E-03 1.6375030239 0.1071850608 8.6842 + 8 -263.5253200246 0.711E-03 1.6398552637 0.1072700642 9.7966 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.156731 GB ] [ VIRT MEM : 8.397667 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.971651 s ] [ CPU TIME: 3787.670827 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.156731 GB ] [ VIRT MEM : 8.397667 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.972055 s ] [ CPU TIME: 3787.700235 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5523810146112609 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.12075625 +# PT2 -0.40456377 0.00071056 +# rPT2 -0.36537046 0.00064172 +# +# E+PT2 -263.52532002 0.00071056 +# E+rPT2 -263.48612671 0.00064172 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 3.988545058146064E-002 + E = -263.120756253355 + Variance = 1.63985526366688 + PT norm = 0.327521089686452 + PT2 = -0.404563771205252 + rPT2 = -0.365370458652670 + E+PT2 = -263.525320024560 +/- 7.105563456203315E-004 + E+rPT2 = -263.486126712008 +/- 6.417190969038873E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.54657137942 + Vee = 296.189854098530 + Vecp = 0.000000000000000E+000 + T = 262.965667942482 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4254 -263.55735032 + -0.4799 -263.56107184 + -0.5287 -263.56079815 + -0.5684 -263.56140559 + -0.5995 -263.56203303 + -0.6236 -263.56229531 + -0.6414 -263.56365207 + =========== =================== + +* Number of unique alpha determinants 3194 +* Number of unique beta determinants 3192 + +.. >>>>> [ RES MEM : 2.157108 GB ] [ VIRT MEM : 8.393761 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.067904 s ] [ CPU TIME: 3794.476291 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3672079369425774E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.1207826184 0.039880 0.234E-01 + 2 -263.1924595989 0.032907 0.142E-02 + 3 -263.1934633599 0.031504 0.941E-04 + 4 -263.1936015468 0.031539 0.274E-05 + 5 -263.1936070105 0.031521 0.197E-06 + 6 -263.1936073589 0.031510 0.108E-07 + 7 -263.1936073797 0.031511 0.483E-09 + 8 -263.1936073807 0.031511 0.183E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.175003 GB ] [ VIRT MEM : 8.417553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.436131 s ] [ CPU TIME: 3820.923567 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.166882 GB ] [ VIRT MEM : 8.403683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.437708 s ] [ CPU TIME: 3821.037201 s ] <<<<< .. + +* Energy of state 1 -263.1936073806766 +* S^2 of state 1 0.3151146883621199E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.170715 GB ] [ VIRT MEM : 8.403683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.862061 s ] [ CPU TIME: 3838.961536 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.170715 GB ] [ VIRT MEM : 8.403683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.862508 s ] [ CPU TIME: 3838.993348 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -263.1936073806766 + +.. >>>>> [ RES MEM : 2.169876 GB ] [ VIRT MEM : 8.399776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.874142 s ] [ CPU TIME: 3839.828948 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.169876 GB ] [ VIRT MEM : 8.399776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.874587 s ] [ CPU TIME: 3839.861007 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21696 +* Number of fragmented tasks 608 +* Number of threads for PT2 72 +* Memory (Gb) 0.2277225911617279 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5264188429 0.763E-03 1.4572845942 0.0813817274 10.1012 + 7 -263.5245536650 0.761E-03 1.4446253352 0.0811342752 11.2019 + 8 -263.5245069491 0.676E-03 1.4447548222 0.0810989391 13.0890 + 9 -263.5242197718 0.663E-03 1.4438798822 0.0810157411 14.1768 + 12 -263.5241674976 0.603E-03 1.4445760705 0.0809659061 15.6988 + 13 -263.5241578401 0.554E-03 1.4441657547 0.0809736098 16.8351 + 15 -263.5243286362 0.564E-03 1.4444396464 0.0810375145 18.9067 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.387920 GB ] [ VIRT MEM : 8.587315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.860900 s ] [ CPU TIME: 5192.293086 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.387920 GB ] [ VIRT MEM : 8.587315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.861324 s ] [ CPU TIME: 5192.323672 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6312607245620910 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.19360738 +# PT2 -0.33072126 0.00056373 +# rPT2 -0.30592949 0.00052148 +# +# E+PT2 -263.52432864 0.00056373 +# E+rPT2 -263.49953687 0.00052148 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 3.151146883621199E-002 + E = -263.193607380677 + Variance = 1.44443964642532 + PT norm = 0.284670888077037 + PT2 = -0.330721255473503 + rPT2 = -0.305929489987022 + E+PT2 = -263.524328636150 +/- 5.637343960839920E-004 + E+rPT2 = -263.499536870664 +/- 5.214753313487427E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.54880986786 + Vee = 296.082754990141 + Vecp = 0.000000000000000E+000 + T = 263.002154411987 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3654 -263.56855598 + -0.4254 -263.56352873 + -0.4799 -263.56351424 + -0.5287 -263.56276094 + -0.5684 -263.56277691 + -0.5995 -263.56298901 + -0.6236 -263.56305919 + =========== =================== + +* Number of unique alpha determinants 5631 +* Number of unique beta determinants 5630 + +.. >>>>> [ RES MEM : 2.390343 GB ] [ VIRT MEM : 8.587315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.056399 s ] [ CPU TIME: 5206.138106 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7108071446418762E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.1936113807 0.031507 0.200E-01 + 2 -263.2610857028 0.023564 0.100E-02 + 3 -263.2620300302 0.022703 0.106E-03 + 4 -263.2621698561 0.022795 0.310E-05 + 5 -263.2621760876 0.022790 0.246E-06 + 6 -263.2621765535 0.022784 0.144E-07 + 7 -263.2621765847 0.022784 0.724E-09 + 8 -263.2621765863 0.022784 0.369E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.427559 GB ] [ VIRT MEM : 8.638596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.122950 s ] [ CPU TIME: 5282.734700 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.411266 GB ] [ VIRT MEM : 8.610756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.125645 s ] [ CPU TIME: 5282.928683 s ] <<<<< .. + +* Energy of state 1 -263.2621765863171 +* S^2 of state 1 0.2278376621862361E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.395779 GB ] [ VIRT MEM : 8.593006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.801734 s ] [ CPU TIME: 5310.906075 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.395779 GB ] [ VIRT MEM : 8.593006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.802224 s ] [ CPU TIME: 5310.941770 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -263.2621765863171 + +.. >>>>> [ RES MEM : 2.396809 GB ] [ VIRT MEM : 8.593006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.816499 s ] [ CPU TIME: 5311.965569 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.396809 GB ] [ VIRT MEM : 8.593006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.816968 s ] [ CPU TIME: 5312.000348 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 54382 +* Number of fragmented tasks 11118 +* Number of threads for PT2 72 +* Memory (Gb) 0.4496032416820526 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5264279676 0.185E-02 1.2515757081 0.0595625236 12.0115 + 6 -263.5270339739 0.112E-02 1.2537161213 0.0596919934 17.7780 + 9 -263.5273986802 0.889E-03 1.2568360850 0.0597130191 18.7988 + 11 -263.5277175906 0.793E-03 1.2596267054 0.0597350221 20.1572 + 12 -263.5278243944 0.723E-03 1.2596150498 0.0597737195 21.8908 + 14 -263.5279124173 0.639E-03 1.2602076645 0.0597864630 24.6408 + 17 -263.5282422356 0.557E-03 1.2607124434 0.0599080076 26.6398 + 18 -263.5280809355 0.550E-03 1.2599372666 0.0598700348 28.0718 + 19 -263.5282550273 0.549E-03 1.2612466471 0.0598898684 30.1830 + 20 -263.5279783295 0.646E-03 1.2601408080 0.0598258650 33.2309 + 24 -263.5280299253 0.530E-03 1.2599249559 0.0598547533 34.6371 + 25 -263.5279518157 0.514E-03 1.2596321073 0.0598332949 36.0298 + 27 -263.5278414560 0.490E-03 1.2588072719 0.0598193912 38.2259 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.652309 GB ] [ VIRT MEM : 8.798191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.217366 s ] [ CPU TIME: 8048.788870 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.652309 GB ] [ VIRT MEM : 8.798191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.217846 s ] [ CPU TIME: 8048.823827 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7026358845432795 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.26217659 +# PT2 -0.26566487 0.00049017 +# rPT2 -0.25066995 0.00046250 +# +# E+PT2 -263.52784146 0.00049017 +# E+rPT2 -263.51284653 0.00046250 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 2.278376621862361E-002 + E = -263.262176586317 + Variance = 1.25880727190331 + PT norm = 0.244580030171542 + PT2 = -0.265664869704414 + rPT2 = -0.250669946144276 + E+PT2 = -263.527841456022 +/- 4.901713643112028E-004 + E+rPT2 = -263.512846532461 +/- 4.625046195609734E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.52230230482 + Vee = 295.970540902804 + Vecp = 0.000000000000000E+000 + T = 263.019291730645 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3059 -263.57322221 + -0.3654 -263.57106680 + -0.4254 -263.56744108 + -0.4799 -263.56643426 + -0.5287 -263.56537797 + -0.5684 -263.56499511 + -0.5995 -263.56488340 + =========== =================== + +* Number of unique alpha determinants 10535 +* Number of unique beta determinants 10534 + +.. >>>>> [ RES MEM : 2.657818 GB ] [ VIRT MEM : 8.802101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.693927 s ] [ CPU TIME: 8082.967562 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1398891806602478 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.2621788834 0.022786 0.152E-01 + 2 -263.3187087704 0.013884 0.599E-03 + 3 -263.3195354466 0.013447 0.105E-03 + 4 -263.3196518568 0.013534 0.282E-05 + 5 -263.3196581799 0.013535 0.196E-06 + 6 -263.3196585830 0.013532 0.105E-07 + 7 -263.3196586072 0.013531 0.505E-09 + 8 -263.3196586084 0.013531 0.242E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.727161 GB ] [ VIRT MEM : 8.900742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.110268 s ] [ CPU TIME: 8328.328802 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.694187 GB ] [ VIRT MEM : 8.845070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.115199 s ] [ CPU TIME: 8328.683422 s ] <<<<< .. + +* Energy of state 1 -263.3196586084104 +* S^2 of state 1 0.1353118163241286E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.661667 GB ] [ VIRT MEM : 8.807957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.300356 s ] [ CPU TIME: 8375.085785 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.661667 GB ] [ VIRT MEM : 8.807957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.300952 s ] [ CPU TIME: 8375.128846 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -263.3196586084104 + +.. >>>>> [ RES MEM : 2.671505 GB ] [ VIRT MEM : 8.817745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.329652 s ] [ CPU TIME: 8377.189546 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.671505 GB ] [ VIRT MEM : 8.817745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.330219 s ] [ CPU TIME: 8377.230723 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 120462 +* Number of fragmented tasks 16484 +* Number of threads for PT2 72 +* Memory (Gb) 0.8933645427227020 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5288529602 0.994E-03 1.0648173569 0.0436804192 14.8692 + 4 -263.5300650534 0.114E-02 1.0743518255 0.0438041951 18.7152 + 5 -263.5297449925 0.925E-03 1.0742977238 0.0436993446 20.2954 + 6 -263.5299948520 0.790E-03 1.0740964215 0.0438128824 23.5764 + 7 -263.5303835639 0.796E-03 1.0752466329 0.0439185337 24.9403 + 8 -263.5307571502 0.787E-03 1.0781966595 0.0439655715 27.1196 + 9 -263.5309023864 0.707E-03 1.0787737581 0.0439897976 29.7994 + 10 -263.5310255133 0.624E-03 1.0788322165 0.0440312687 31.3475 + 12 -263.5311826035 0.536E-03 1.0807282372 0.0440376047 35.3236 + 14 -263.5310103197 0.583E-03 1.0794476518 0.0440182656 39.1856 + 15 -263.5313342571 0.653E-03 1.0813552498 0.0440757855 41.4216 + 17 -263.5315316595 0.631E-03 1.0820829004 0.0441224068 45.3134 + 19 -263.5309517114 0.648E-03 1.0789559477 0.0440113921 46.9166 + 20 -263.5309922455 0.615E-03 1.0797568037 0.0440030229 50.1874 + 22 -263.5305472697 0.652E-03 1.0767240816 0.0439339799 52.3853 + 24 -263.5308361996 0.650E-03 1.0777744516 0.0440054496 53.8624 + 25 -263.5308595290 0.624E-03 1.0780337668 0.0440077353 55.3315 + 26 -263.5307044609 0.619E-03 1.0770309133 0.0439831979 56.9714 + 27 -263.5308789878 0.621E-03 1.0782503857 0.0440111576 60.5684 + 28 -263.5310401937 0.620E-03 1.0790842190 0.0440451217 62.1367 + 29 -263.5310995337 0.601E-03 1.0791781175 0.0440623066 64.0275 + 30 -263.5311188291 0.572E-03 1.0794934322 0.0440617321 66.3895 + 31 -263.5310952527 0.553E-03 1.0792859053 0.0440612394 67.4866 + 32 -263.5312021451 0.546E-03 1.0796711871 0.0440905240 68.6594 + 33 -263.5312601462 0.533E-03 1.0796196351 0.0441131172 70.1384 + 34 -263.5311970805 0.473E-03 1.0794420400 0.0440968120 73.4984 + 35 -263.5312400746 0.461E-03 1.0797234554 0.0441021098 74.5320 + 37 -263.5312374548 0.436E-03 1.0801142858 0.0440866890 76.2215 + 38 -263.5312194928 0.425E-03 1.0799382560 0.0440853806 77.3355 + 39 -263.5312302349 0.428E-03 1.0801551039 0.0440848746 79.2245 + 40 -263.5312752394 0.419E-03 1.0804107638 0.0440927792 81.4630 + 42 -263.5313093071 0.400E-03 1.0804702854 0.0441037517 84.0724 + 43 -263.5312966286 0.391E-03 1.0800220075 0.0441124394 86.2256 + 45 -263.5314460002 0.380E-03 1.0805318368 0.0441542392 89.2122 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.416660 GB ] [ VIRT MEM : 9.463051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 212.891919 s ] [ CPU TIME: 14768.772197 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 3.416660 GB ] [ VIRT MEM : 9.463051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 212.892504 s ] [ CPU TIME: 14768.813685 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7621070235773455 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.31965861 +# PT2 -0.21178739 0.00037988 +# rPT2 -0.20283152 0.00036381 +# +# E+PT2 -263.53144600 0.00037988 +# E+rPT2 -263.52249013 0.00036381 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 1.353118163241286E-002 + E = -263.319658608410 + Variance = 1.08053183682422 + PT norm = 0.210129101229433 + PT2 = -0.211787391823579 + rPT2 = -0.202831520359668 + E+PT2 = -263.531446000234 +/- 3.798782758486761E-004 + E+rPT2 = -263.522490128770 +/- 3.638143308652699E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.51355112283 + Vee = 295.880919437974 + Vecp = 0.000000000000000E+000 + T = 263.042679991395 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2507 -263.56337829 + -0.3059 -263.56810169 + -0.3654 -263.56872334 + -0.4254 -263.56710570 + -0.4799 -263.56650909 + -0.5287 -263.56576940 + -0.5684 -263.56544885 + =========== =================== + +* Number of unique beta determinants 21095 +* Number of unique alpha determinants 21117 + +.. >>>>> [ RES MEM : 3.411037 GB ] [ VIRT MEM : 9.453373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.661202 s ] [ CPU TIME: 14895.666874 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2797926291823387 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3196595313 0.013531 0.989E-02 + 2 -263.3591366511 0.006802 0.320E-03 + 3 -263.3598724702 0.006577 0.495E-04 + 4 -263.3599313915 0.006610 0.411E-05 + 5 -263.3599381582 0.006614 0.487E-06 + 6 -263.3599389421 0.006614 0.289E-07 + 7 -263.3599390128 0.006614 0.223E-08 + 8 -263.3599390180 0.006615 0.154E-09 + 9 -263.3599390184 0.006615 0.121E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.603443 GB ] [ VIRT MEM : 9.664951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 229.703371 s ] [ CPU TIME: 15971.554765 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.530212 GB ] [ VIRT MEM : 9.554104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 229.713325 s ] [ CPU TIME: 15972.270386 s ] <<<<< .. + +* Energy of state 1 -263.3599390183907 +* S^2 of state 1 0.6614663491597631E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.461430 GB ] [ VIRT MEM : 9.480370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231.910839 s ] [ CPU TIME: 16035.113238 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.461430 GB ] [ VIRT MEM : 9.480370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231.911620 s ] [ CPU TIME: 16035.169731 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -263.3599390183907 + +.. >>>>> [ RES MEM : 3.474129 GB ] [ VIRT MEM : 9.494911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231.968820 s ] [ CPU TIME: 16039.277343 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.474129 GB ] [ VIRT MEM : 9.494911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231.969618 s ] [ CPU TIME: 16039.334870 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 241703 +* Number of fragmented tasks 21530 +* Number of threads for PT2 72 +* Memory (Gb) 1.780887144804001 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5352703179 0.260E-02 0.9496106628 0.0343720011 29.6889 + 4 -263.5350823280 0.191E-02 0.9477425619 0.0343803699 37.8367 + 6 -263.5351938016 0.147E-02 0.9536381740 0.0342195162 40.9991 + 7 -263.5355596232 0.129E-02 0.9543511745 0.0343319472 46.5572 + 8 -263.5358041904 0.113E-02 0.9572209376 0.0343185949 52.7980 + 9 -263.5354812367 0.105E-02 0.9532115660 0.0343270247 53.8468 + 10 -263.5352118218 0.951E-03 0.9512126451 0.0342931639 56.3978 + 11 -263.5350418148 0.875E-03 0.9497177978 0.0342761132 58.4548 + 12 -263.5348155820 0.830E-03 0.9475961233 0.0342630837 64.9599 + 14 -263.5351450908 0.741E-03 0.9499725837 0.0343070859 73.2998 + 17 -263.5358022020 0.764E-03 0.9535085107 0.0344458039 76.2813 + 18 -263.5358065548 0.719E-03 0.9528818978 0.0344643847 78.6221 + 19 -263.5360026181 0.699E-03 0.9541010066 0.0344904014 81.7015 + 20 -263.5359433069 0.665E-03 0.9535510688 0.0344816022 86.1091 + 21 -263.5358598092 0.638E-03 0.9530325047 0.0344674705 88.5002 + 22 -263.5358807632 0.608E-03 0.9529493935 0.0344746735 94.6603 + 24 -263.5357672381 0.559E-03 0.9526346137 0.0344392299 95.7958 + 25 -263.5358434059 0.541E-03 0.9528193989 0.0344595819 100.6368 + 26 -263.5357424785 0.530E-03 0.9523883509 0.0344344057 101.9678 + 27 -263.5358436110 0.520E-03 0.9531089788 0.0344464448 104.5349 + 28 -263.5358490491 0.501E-03 0.9532005458 0.0344481640 107.9479 + 29 -263.5358114696 0.484E-03 0.9524434837 0.0344549017 111.2119 + 30 -263.5358563306 0.470E-03 0.9525398305 0.0344662275 114.9946 + 31 -263.5358390981 0.447E-03 0.9528812804 0.0344485477 121.7285 + 33 -263.5359585288 0.433E-03 0.9540772432 0.0344530250 126.2569 + 34 -263.5359370652 0.421E-03 0.9537488306 0.0344548437 128.8658 + 35 -263.5358830723 0.412E-03 0.9535679528 0.0344426474 131.2368 + 36 -263.5360242222 0.403E-03 0.9542721998 0.0344726223 134.0658 + 39 -263.5360301992 0.394E-03 0.9540290074 0.0344813246 136.7830 + 40 -263.5359706704 0.388E-03 0.9536154658 0.0344720532 141.1440 + 41 -263.5359317334 0.381E-03 0.9536326144 0.0344584196 145.3432 + 43 -263.5357823529 0.355E-03 0.9531556881 0.0344183441 149.1758 + 44 -263.5358163838 0.348E-03 0.9534745497 0.0344223295 154.3077 + 47 -263.5358655634 0.324E-03 0.9534206082 0.0344390959 160.4699 + 50 -263.5358082155 0.307E-03 0.9530435748 0.0344318664 165.3924 + 52 -263.5356372880 0.323E-03 0.9522971054 0.0343957978 172.6714 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.331387 GB ] [ VIRT MEM : 10.017845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 405.283892 s ] [ CPU TIME: 28416.887448 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 4.331387 GB ] [ VIRT MEM : 10.017845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 405.284681 s ] [ CPU TIME: 28416.943719 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8025043229407188 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.35993902 +# PT2 -0.17566471 0.00031886 +# rPT2 -0.16982459 0.00030826 +# +# E+PT2 -263.53560373 0.00031886 +# E+rPT2 -263.52976361 0.00030826 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 6.614663491597631E-003 + E = -263.359939018391 + Variance = 0.952107656443203 + PT norm = 0.185443083139112 + PT2 = -0.175664710815388 + rPT2 = -0.169824589719274 + E+PT2 = -263.535603729206 +/- 3.188574422494152E-004 + E+rPT2 = -263.529763608110 +/- 3.082567583300892E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.49153287481 + Vee = 295.805495823867 + Vecp = 0.000000000000000E+000 + T = 263.055804947500 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2028 -263.56718653 + -0.2507 -263.56506357 + -0.3059 -263.56736937 + -0.3654 -263.56801274 + -0.4254 -263.56703309 + -0.4799 -263.56661009 + -0.5287 -263.56604349 + =========== =================== + +* Number of unique beta determinants 43523 +* Number of unique alpha determinants 43427 + +.. >>>>> [ RES MEM : 4.400322 GB ] [ VIRT MEM : 10.084274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 411.096097 s ] [ CPU TIME: 28833.814976 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5632685869932175 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3599392268 0.006615 0.515E-02 + 2 -263.3815159778 0.003624 0.356E-03 + 3 -263.3822036602 0.003573 0.521E-04 + 4 -263.3823187854 0.003646 0.148E-04 + 5 -263.3823450439 0.003674 0.112E-05 + 6 -263.3823475285 0.003688 0.834E-07 + 7 -263.3823477305 0.003685 0.820E-08 + 8 -263.3823477468 0.003685 0.597E-09 + 9 -263.3823477483 0.003684 0.464E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.339161 GB ] [ VIRT MEM : 10.098293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 460.789362 s ] [ CPU TIME: 32349.579060 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.046253 GB ] [ VIRT MEM : 9.730606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 460.861152 s ] [ CPU TIME: 32354.735790 s ] <<<<< .. + +* Energy of state 1 -263.3823477482879 +* S^2 of state 1 0.3684049355089492E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.049271 GB ] [ VIRT MEM : 9.729504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 465.103626 s ] [ CPU TIME: 32450.113349 s ] <<<<< .. + +* Number of generators 327675 + +.. >>>>> [ RES MEM : 4.049271 GB ] [ VIRT MEM : 9.729504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 465.104704 s ] [ CPU TIME: 32450.191226 s ] <<<<< .. + +* Number of selectors 327675 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -263.3823477482879 + +.. >>>>> [ RES MEM : 4.088291 GB ] [ VIRT MEM : 9.769062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 465.229175 s ] [ CPU TIME: 32459.130347 s ] <<<<< .. + +* Number of generators 327675 + +.. >>>>> [ RES MEM : 4.088291 GB ] [ VIRT MEM : 9.769062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 465.230290 s ] [ CPU TIME: 32459.210941 s ] <<<<< .. + +* Number of selectors 327675 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 458895 +* Number of fragmented tasks 25119 +* Number of threads for PT2 72 +* Memory (Gb) 3.555932213552296 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5378421901 0.195E-02 0.8652652563 0.0294997241 66.5411 + 4 -263.5375970418 0.152E-02 0.8668921800 0.0293589080 70.6975 + 5 -263.5377058686 0.116E-02 0.8679428231 0.0293713241 73.5684 + 6 -263.5374738002 0.963E-03 0.8662037890 0.0293455276 87.5661 + 7 -263.5372553362 0.837E-03 0.8635452398 0.0293486725 92.9752 + 8 -263.5374351608 0.744E-03 0.8675159361 0.0292819644 96.2842 + 9 -263.5373044985 0.667E-03 0.8659589904 0.0292926031 108.1521 + 12 -263.5377960760 0.531E-03 0.8686084423 0.0294057769 122.4443 + 14 -263.5380262408 0.502E-03 0.8706790419 0.0294280034 133.4619 + 18 -263.5387083111 0.487E-03 0.8752171605 0.0295329414 148.7001 + 19 -263.5386090172 0.472E-03 0.8746904773 0.0295143529 152.4362 + 20 -263.5386132373 0.458E-03 0.8753622415 0.0294916592 156.0724 + 21 -263.5386918159 0.443E-03 0.8763649220 0.0294879392 163.4421 + 23 -263.5387375746 0.464E-03 0.8768222905 0.0294892817 174.3947 + 26 -263.5385252894 0.448E-03 0.8750719938 0.0294716115 182.2202 + 28 -263.5386986728 0.434E-03 0.8762322465 0.0295002660 196.9372 + 29 -263.5386546681 0.421E-03 0.8758895509 0.0294973303 205.3619 + 32 -263.5389376470 0.417E-03 0.8777822263 0.0295414028 214.7193 + 33 -263.5389987077 0.439E-03 0.8781605087 0.0295514887 222.8753 + 36 -263.5389257024 0.451E-03 0.8781010909 0.0295289167 230.7242 + 37 -263.5390407745 0.451E-03 0.8789092847 0.0295438010 241.7491 + 41 -263.5392573356 0.431E-03 0.8798177630 0.0295905616 259.2321 + 42 -263.5393429598 0.429E-03 0.8801907408 0.0296076719 265.4321 + 44 -263.5394958635 0.404E-03 0.8813430392 0.0296258364 267.8583 + 45 -263.5394764519 0.396E-03 0.8811476201 0.0296248904 277.0848 + 47 -263.5395191818 0.392E-03 0.8816620610 0.0296276777 281.1042 + 48 -263.5395379232 0.384E-03 0.8818094716 0.0296304496 284.2523 + 49 -263.5395254669 0.376E-03 0.8819198372 0.0296239863 287.8751 + 50 -263.5395388390 0.369E-03 0.8820303242 0.0296244837 291.0692 + 51 -263.5396127894 0.369E-03 0.8826738502 0.0296315201 296.5963 + 52 -263.5395244723 0.372E-03 0.8821669032 0.0296149529 303.3044 + 54 -263.5394242107 0.374E-03 0.8813930706 0.0296011555 309.9831 + 55 -263.5394516197 0.353E-03 0.8813439909 0.0296110173 316.1021 + 59 -263.5394137880 0.338E-03 0.8811409699 0.0296048258 323.1883 + 61 -263.5394748481 0.330E-03 0.8814696435 0.0296194365 329.3304 + 64 -263.5394569359 0.319E-03 0.8813897061 0.0296145052 337.7481 + 65 -263.5394434805 0.314E-03 0.8814082851 0.0296087676 339.8082 + 66 -263.5394892487 0.313E-03 0.8816540344 0.0296164161 341.2582 + 67 -263.5394986954 0.308E-03 0.8818622763 0.0296137242 349.7021 + 69 -263.5396044899 0.309E-03 0.8826031126 0.0296293413 351.8221 + 71 -263.5396797507 0.304E-03 0.8829647055 0.0296454120 353.5127 + 74 -263.5396633426 0.292E-03 0.8828990291 0.0296424990 364.6011 + 77 -263.5396914358 0.284E-03 0.8831808765 0.0296438836 375.5180 + 79 -263.5396636484 0.278E-03 0.8830594540 0.0296371800 381.7239 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.413532 GB ] [ VIRT MEM : 9.775661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 848.261796 s ] [ CPU TIME: 59757.055303 s ] <<<<< .. + +* Number of generators 327675 + +.. >>>>> [ RES MEM : 4.413532 GB ] [ VIRT MEM : 9.775661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 848.262936 s ] [ CPU TIME: 59757.137441 s ] <<<<< .. + +* Number of selectors 327675 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8234203022226085 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.38234775 +# PT2 -0.15731590 0.00027807 +# rPT2 -0.15278770 0.00027007 +# +# E+PT2 -263.53966365 0.00027807 +# E+rPT2 -263.53513545 0.00027007 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 3.684049355089492E-003 + E = -263.382347748288 + Variance = 0.883059454003054 + PT norm = 0.172154523536035 + PT2 = -0.157315900093419 + rPT2 = -0.152787703429089 + E+PT2 = -263.539663648381 +/- 2.780748644347886E-004 + E+rPT2 = -263.535135451717 +/- 2.700707296154867E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.47841686347 + Vee = 295.755906172795 + Vecp = 0.000000000000000E+000 + T = 263.069869857332 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1698 -263.58331043 + -0.2028 -263.57261868 + -0.2507 -263.56836682 + -0.3059 -263.56893541 + -0.3654 -263.56901551 + -0.4254 -263.56803440 + -0.4799 -263.56753832 + =========== =================== + +* Number of unique beta determinants 88230 +* Number of unique alpha determinants 88751 + +.. >>>>> [ RES MEM : 4.526783 GB ] [ VIRT MEM : 9.883438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 864.820914 s ] [ CPU TIME: 60939.849376 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.131449431180954 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3823478485 0.003684 0.216E-02 + 2 -263.3915961396 0.003197 0.303E-03 + 3 -263.3920506650 0.003247 0.659E-04 + 4 -263.3922053474 0.003340 0.256E-04 + 5 -263.3922602074 0.003363 0.183E-05 + 6 -263.3922656380 0.003373 0.201E-06 + 7 -263.3922662189 0.003364 0.259E-07 + 8 -263.3922662830 0.003360 0.383E-08 + 9 -263.3922662931 0.003359 0.648E-09 + 10 -263.3922662950 0.003359 0.979E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.125813 GB ] [ VIRT MEM : 10.602184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1024.692207 s ] [ CPU TIME: 72211.191859 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.510597 GB ] [ VIRT MEM : 9.868286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1024.771495 s ] [ CPU TIME: 72216.876553 s ] <<<<< .. + +* Energy of state 1 -263.3922662950313 +* S^2 of state 1 0.3359226974167164E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.511826 GB ] [ VIRT MEM : 9.866497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1032.921300 s ] [ CPU TIME: 72360.786651 s ] <<<<< .. + +* Number of generators 655354 + +.. >>>>> [ RES MEM : 4.511826 GB ] [ VIRT MEM : 9.866497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1032.923143 s ] [ CPU TIME: 72360.919427 s ] <<<<< .. + +* Number of selectors 655354 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -263.3922662950313 + +.. >>>>> [ RES MEM : 4.587738 GB ] [ VIRT MEM : 9.943222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1033.214123 s ] [ CPU TIME: 72381.816571 s ] <<<<< .. + +* Number of generators 655354 + +.. >>>>> [ RES MEM : 4.587738 GB ] [ VIRT MEM : 9.943222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1033.215957 s ] [ CPU TIME: 72381.948781 s ] <<<<< .. + +* Number of selectors 655354 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 913028 +* Number of fragmented tasks 27340 +* Number of threads for PT2 72 +* Memory (Gb) 7.106059370860457 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5403305455 0.381E-02 0.8506606329 0.0272886342 129.6185 + 4 -263.5402838284 0.220E-02 0.8506353646 0.0272693495 152.5274 + 7 -263.5398434903 0.156E-02 0.8457519304 0.0272367548 178.6422 + 8 -263.5395032894 0.139E-02 0.8419583662 0.0272232038 185.0932 + 9 -263.5398584451 0.127E-02 0.8444998268 0.0272785589 203.0231 + 10 -263.5401345615 0.117E-02 0.8464581466 0.0273137797 204.3585 + 11 -263.5398430970 0.115E-02 0.8440271168 0.0272794371 220.4504 + 12 -263.5397324860 0.105E-02 0.8433797768 0.0272623174 222.7802 + 13 -263.5399911844 0.100E-02 0.8439826871 0.0273306802 241.9321 + 14 -263.5406860512 0.117E-02 0.8475599203 0.0274748994 248.6592 + 15 -263.5411494265 0.118E-02 0.8505706322 0.0275487136 265.7913 + 18 -263.5415911563 0.106E-02 0.8529090274 0.0276363907 271.0112 + 19 -263.5413314936 0.103E-02 0.8508193101 0.0276018720 286.9140 + 20 -263.5412700065 0.959E-03 0.8508576897 0.0275750502 296.4462 + 21 -263.5411408370 0.921E-03 0.8505455418 0.0275337643 313.4292 + 22 -263.5410426848 0.883E-03 0.8502793173 0.0275036511 319.6183 + 23 -263.5409957477 0.845E-03 0.8504102358 0.0274829623 326.4817 + 26 -263.5411982173 0.762E-03 0.8520019471 0.0275111801 346.5042 + 27 -263.5413099594 0.717E-03 0.8527342956 0.0275294200 366.1802 + 29 -263.5413104658 0.666E-03 0.8525986138 0.0275333754 390.3613 + 30 -263.5411393972 0.666E-03 0.8511557462 0.0275147174 401.6722 + 32 -263.5412623108 0.647E-03 0.8514512311 0.0275494406 406.3593 + 33 -263.5412819482 0.627E-03 0.8517199999 0.0275480402 411.6152 + 34 -263.5413213570 0.616E-03 0.8515922090 0.0275647645 436.1582 + 36 -263.5412108909 0.587E-03 0.8512273052 0.0275383387 449.7442 + 39 -263.5413279459 0.541E-03 0.8520730258 0.0275588958 455.9873 + 40 -263.5411947978 0.544E-03 0.8509369364 0.0275455542 465.3723 + 41 -263.5413173375 0.545E-03 0.8518533554 0.0275612964 483.1168 + 42 -263.5412347454 0.538E-03 0.8513648510 0.0275482508 486.8002 + 43 -263.5413421752 0.536E-03 0.8516428140 0.0275761247 501.8052 + 45 -263.5413414302 0.492E-03 0.8513033480 0.0275844913 532.0332 + 48 -263.5413749093 0.470E-03 0.8514775172 0.0275916123 543.3152 + 51 -263.5414754593 0.441E-03 0.8522958955 0.0276035231 567.9642 + 54 -263.5415535300 0.420E-03 0.8526084888 0.0276192554 577.8043 + 55 -263.5415354809 0.413E-03 0.8525228092 0.0276149185 578.9690 + 58 -263.5414975580 0.397E-03 0.8523870525 0.0276046229 593.6522 + 60 -263.5414691490 0.385E-03 0.8524575571 0.0275914941 596.2862 + 63 -263.5413296901 0.382E-03 0.8518937051 0.0275585946 619.7376 + 64 -263.5413480488 0.377E-03 0.8518523467 0.0275651177 627.8452 + 69 -263.5412503220 0.361E-03 0.8509496296 0.0275552467 648.1262 + 70 -263.5413043308 0.360E-03 0.8513473745 0.0275620714 655.4500 + 73 -263.5413852214 0.367E-03 0.8517061998 0.0275811924 672.4922 + 74 -263.5413431764 0.365E-03 0.8515518417 0.0275706305 679.8822 + 77 -263.5413533380 0.352E-03 0.8515920897 0.0275726883 681.0504 + 78 -263.5413324685 0.350E-03 0.8513218718 0.0275747581 698.3276 + 80 -263.5413586660 0.342E-03 0.8517509657 0.0275712997 704.5277 + 82 -263.5413345682 0.336E-03 0.8516196146 0.0275664304 716.5472 + 84 -263.5413932492 0.335E-03 0.8521660949 0.0275728448 729.4018 + 85 -263.5414031334 0.332E-03 0.8522001071 0.0275748368 731.6683 + 86 -263.5413933730 0.328E-03 0.8520958313 0.0275749196 749.9413 + 89 -263.5414199328 0.318E-03 0.8521513296 0.0275824566 764.0782 + 90 -263.5414187644 0.314E-03 0.8521186809 0.0275833122 774.9572 + 92 -263.5414579604 0.313E-03 0.8524003287 0.0275885741 784.1692 + 95 -263.5414799092 0.304E-03 0.8524404935 0.0275942280 796.0806 + 97 -263.5415828508 0.307E-03 0.8530446684 0.0276126207 810.2953 + 101 -263.5416575831 0.295E-03 0.8535918040 0.0276231420 814.5043 + 102 -263.5416587528 0.292E-03 0.8536355913 0.0276221176 817.6548 + 104 -263.5416258942 0.289E-03 0.8533035414 0.0276200390 826.6307 + 106 -263.5416859785 0.287E-03 0.8535814843 0.0276326897 836.0116 + 107 -263.5416399310 0.288E-03 0.8533036805 0.0276246089 856.0175 + 109 -263.5417391589 0.287E-03 0.8540062731 0.0276382866 860.9695 + 112 -263.5417568587 0.280E-03 0.8541713961 0.0276393712 864.9907 + 113 -263.5417415180 0.278E-03 0.8540759869 0.0276365591 870.7643 + 114 -263.5417647510 0.276E-03 0.8542384913 0.0276401693 878.6920 + 115 -263.5417529345 0.274E-03 0.8541502888 0.0276390908 887.8588 + 117 -263.5417528117 0.269E-03 0.8542169308 0.0276371955 900.3018 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.153515 GB ] [ VIRT MEM : 10.166782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1936.089180 s ] [ CPU TIME: 137008.608044 s ] <<<<< .. + +* Number of generators 655354 + +.. >>>>> [ RES MEM : 5.153515 GB ] [ VIRT MEM : 10.166782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1936.091088 s ] [ CPU TIME: 137008.745324 s ] <<<<< .. + +* Number of selectors 655354 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8323423629443710 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.39226630 +# PT2 -0.14953313 0.00027101 +# rPT2 -0.14551065 0.00026372 +# +# E+PT2 -263.54179943 0.00027101 +# E+rPT2 -263.53777694 0.00026372 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 3.359226974167164E-003 + E = -263.392266295031 + Variance = 0.854535984176233 + PT norm = 0.166264526746306 + PT2 = -0.149533130574735 + rPT2 = -0.145510649763531 + E+PT2 = -263.541799425606 +/- 2.710123992690267E-004 + E+rPT2 = -263.537776944795 +/- 2.637220939603097E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.47826071035 + Vee = 295.732168654785 + Vecp = 0.000000000000000E+000 + T = 263.083532675478 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1528 -263.59059576 + -0.1698 -263.58525670 + -0.2028 -263.57539971 + -0.2507 -263.57055693 + -0.3059 -263.57031658 + -0.3654 -263.57004777 + -0.4254 -263.56901935 + =========== =================== + +* Number of unique beta determinants 172937 +* Number of unique alpha determinants 172605 + +.. >>>>> [ RES MEM : 5.242828 GB ] [ VIRT MEM : 10.371983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1976.465982 s ] [ CPU TIME: 139880.171635 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.249288566410542 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3922663079 0.003359 0.993E-03 + 2 -263.3965264255 0.003892 0.101E-03 + 3 -263.3966773495 0.003976 0.225E-04 + 4 -263.3967190645 0.004092 0.544E-05 + 5 -263.3967321411 0.004156 0.712E-06 + 6 -263.3967340385 0.004160 0.157E-06 + 7 -263.3967343989 0.004154 0.254E-07 + 8 -263.3967344632 0.004149 0.455E-08 + 9 -263.3967344737 0.004147 0.521E-09 + 10 -263.3967344752 0.004147 0.685E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.974045 GB ] [ VIRT MEM : 11.340763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2371.701885 s ] [ CPU TIME: 167584.989185 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.743587 GB ] [ VIRT MEM : 9.874443 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2371.854226 s ] [ CPU TIME: 167590.773583 s ] <<<<< .. + +* Energy of state 1 -263.3967344751699 +* S^2 of state 1 0.4146703510721316E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.656071 GB ] [ VIRT MEM : 9.781460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2388.148791 s ] [ CPU TIME: 167853.283414 s ] <<<<< .. + +* Number of generators 1310638 + +.. >>>>> [ RES MEM : 4.656071 GB ] [ VIRT MEM : 9.781460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2388.152185 s ] [ CPU TIME: 167853.527528 s ] <<<<< .. + +* Number of selectors 1310638 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -263.3967344751699 + +.. >>>>> [ RES MEM : 4.846012 GB ] [ VIRT MEM : 9.972904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2388.883635 s ] [ CPU TIME: 167905.369362 s ] <<<<< .. + +* Number of generators 1310638 + +.. >>>>> [ RES MEM : 4.846012 GB ] [ VIRT MEM : 9.972904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2388.886958 s ] [ CPU TIME: 167905.608393 s ] <<<<< .. + +* Number of selectors 1310638 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1735509 +* Number of fragmented tasks 28439 +* Number of threads for PT2 72 +* Memory (Gb) 14.20631168134511 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5416457471 0.118E-02 0.8330412136 0.0266523284 241.2162 + 4 -263.5413800645 0.112E-02 0.8300765460 0.0266436689 251.2685 + 5 -263.5409818961 0.946E-03 0.8291770348 0.0265210394 288.9152 + 6 -263.5403698133 0.998E-03 0.8260088818 0.0263992051 341.7671 + 7 -263.5406564469 0.899E-03 0.8271853004 0.0264516835 362.6482 + 9 -263.5395833528 0.104E-02 0.8211928500 0.0262416494 424.8702 + 12 -263.5404971810 0.975E-03 0.8285509355 0.0263628296 429.4151 + 13 -263.5406604924 0.910E-03 0.8292499034 0.0264042260 470.7292 + 15 -263.5409725700 0.827E-03 0.8303276653 0.0264736385 523.2046 + 17 -263.5411113004 0.733E-03 0.8301552803 0.0265203589 534.4458 + 19 -263.5413524339 0.684E-03 0.8313418590 0.0265693566 558.4856 + 20 -263.5412472432 0.657E-03 0.8311112460 0.0265370483 573.4631 + 21 -263.5411858185 0.627E-03 0.8304665196 0.0265342743 579.9730 + 22 -263.5413528392 0.640E-03 0.8320250290 0.0265492372 626.5838 + 25 -263.5411901658 0.609E-03 0.8309729642 0.0265213185 641.4831 + 27 -263.5413146617 0.600E-03 0.8316556217 0.0265484813 663.5731 + 28 -263.5414501499 0.566E-03 0.8319255603 0.0265933193 689.2171 + 29 -263.5414084736 0.548E-03 0.8311802875 0.0266000234 727.6123 + 30 -263.5414091533 0.529E-03 0.8312204453 0.0265989433 796.3901 + 33 -263.5412868371 0.500E-03 0.8308392393 0.0265748084 799.5122 + 34 -263.5412340096 0.484E-03 0.8302773259 0.0265716687 852.0525 + 36 -263.5413704368 0.481E-03 0.8309110730 0.0266009567 864.2752 + 38 -263.5415834376 0.479E-03 0.8321607610 0.0266380900 865.3221 + 39 -263.5415500399 0.468E-03 0.8321074689 0.0266291680 883.8901 + 40 -263.5415226460 0.425E-03 0.8320440400 0.0266219593 914.7311 + 42 -263.5413171782 0.455E-03 0.8306667427 0.0265899024 939.8004 + 43 -263.5412508886 0.449E-03 0.8306147598 0.0265667482 962.5923 + 45 -263.5413437201 0.452E-03 0.8311926803 0.0265774964 979.7402 + 47 -263.5413564825 0.433E-03 0.8312659496 0.0265814436 1004.7812 + 48 -263.5413195081 0.425E-03 0.8311182493 0.0265718531 1011.3211 + 49 -263.5413962632 0.414E-03 0.8314266574 0.0265897612 1049.9242 + 51 -263.5413937223 0.403E-03 0.8311906132 0.0265951129 1076.9231 + 54 -263.5413387883 0.389E-03 0.8306455574 0.0265914727 1111.7427 + 58 -263.5413113841 0.374E-03 0.8302538987 0.0265944630 1124.4410 + 60 -263.5413330670 0.366E-03 0.8303015960 0.0266006576 1145.6320 + 61 -263.5412935811 0.362E-03 0.8300383392 0.0265942352 1177.6381 + 67 -263.5412923948 0.346E-03 0.8303598668 0.0265838236 1191.3142 + 69 -263.5412102126 0.340E-03 0.8299141759 0.0265687128 1220.7281 + 70 -263.5412080387 0.335E-03 0.8298340307 0.0265705334 1240.9488 + 73 -263.5411405708 0.335E-03 0.8293773613 0.0265591317 1253.8016 + 75 -263.5411946756 0.335E-03 0.8298074184 0.0265650873 1267.9121 + 76 -263.5411783997 0.331E-03 0.8297019163 0.0265623555 1273.4961 + 77 -263.5411681127 0.326E-03 0.8297699282 0.0265568483 1278.8826 + 78 -263.5412446407 0.320E-03 0.8304132576 0.0265641944 1318.7746 + 81 -263.5413063704 0.310E-03 0.8309482363 0.0265710125 1336.2565 + 82 -263.5413220376 0.307E-03 0.8311810301 0.0265702928 1347.4861 + 83 -263.5413321431 0.303E-03 0.8312856441 0.0265697750 1354.3281 + 85 -263.5413820020 0.298E-03 0.8314382029 0.0265821381 1382.6041 + 87 -263.5414781444 0.300E-03 0.8320007713 0.0265987831 1406.7092 + 88 -263.5414800163 0.297E-03 0.8319803723 0.0266001950 1411.4047 + 91 -263.5416349379 0.294E-03 0.8327019335 0.0266325468 1414.2013 + 93 -263.5416208260 0.290E-03 0.8326172560 0.0266296258 1487.2542 + 97 -263.5416013733 0.283E-03 0.8326420612 0.0266234202 1504.0701 + 98 -263.5416215279 0.281E-03 0.8327118264 0.0266283278 1510.7634 + 101 -263.5415297678 0.278E-03 0.8320734655 0.0266138822 1530.3033 + 104 -263.5415795576 0.276E-03 0.8322960208 0.0266248720 1545.3027 + 107 -263.5414921649 0.275E-03 0.8317326582 0.0266103265 1595.0329 + 110 -263.5414841564 0.267E-03 0.8317604215 0.0266082391 1608.8153 + 113 -263.5414995705 0.262E-03 0.8318328400 0.0266117997 1629.2181 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.746624 GB ] [ VIRT MEM : 10.621635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4024.009961 s ] [ CPU TIME: 284673.618912 s ] <<<<< .. + +* Number of generators 1310638 + +.. >>>>> [ RES MEM : 5.746624 GB ] [ VIRT MEM : 10.621635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4024.013305 s ] [ CPU TIME: 284673.856192 s ] <<<<< .. + +* Number of selectors 1310638 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8375195297522047 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.39673448 +# PT2 -0.14476510 0.00026239 +# rPT2 -0.14101250 0.00025559 +# +# E+PT2 -263.54149957 0.00026239 +# E+rPT2 -263.53774697 0.00025559 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.146703510721316E-003 + E = -263.396734475170 + Variance = 0.831832839963114 + PT norm = 0.163131234642873 + PT2 = -0.144765095303715 + rPT2 = -0.141012498924858 + E+PT2 = -263.541499570474 +/- 2.623942655309523E-004 + E+rPT2 = -263.537746974095 +/- 2.555924893942511E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.48056603718 + Vee = 295.721547722375 + Vecp = 0.000000000000000E+000 + T = 263.091990754584 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1455 -263.53680742 + -0.1528 -263.57133735 + -0.1698 -263.57993505 + -0.2028 -263.57449810 + -0.2507 -263.57060165 + -0.3059 -263.57037338 + -0.3654 -263.57012070 + =========== =================== + +* Number of unique beta determinants 335493 +* Number of unique alpha determinants 339806 + +.. >>>>> [ RES MEM : 5.630192 GB ] [ VIRT MEM : 10.922077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4117.814173 s ] [ CPU TIME: 291271.710504 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.480526741594076 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3967344844 0.004147 0.385E-03 + 2 -263.3984211035 0.004586 0.187E-04 + 3 -263.3984569942 0.004619 0.409E-05 + 4 -263.3984625952 0.004663 0.535E-06 + 5 -263.3984638653 0.004689 0.109E-06 + 6 -263.3984641098 0.004692 0.235E-07 + 7 -263.3984641619 0.004694 0.314E-08 + 8 -263.3984641731 0.004694 0.103E-08 + 9 -263.3984641756 0.004694 0.131E-09 + 10 -263.3984641760 0.004694 0.207E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.092754 GB ] [ VIRT MEM : 13.851933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5030.200190 s ] [ CPU TIME: 354901.014475 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.631950 GB ] [ VIRT MEM : 10.920769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5030.509158 s ] [ CPU TIME: 354907.867845 s ] <<<<< .. + +* Energy of state 1 -263.3984641760011 +* S^2 of state 1 0.4693549003649643E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.502647 GB ] [ VIRT MEM : 10.490425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5062.958351 s ] [ CPU TIME: 355372.225625 s ] <<<<< .. + +* Number of generators 2620682 + +.. >>>>> [ RES MEM : 5.502647 GB ] [ VIRT MEM : 10.490425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5062.964456 s ] [ CPU TIME: 355372.663616 s ] <<<<< .. + +* Number of selectors 2620682 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -263.3984641760011 + +.. >>>>> [ RES MEM : 5.767811 GB ] [ VIRT MEM : 10.756371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5064.531433 s ] [ CPU TIME: 355468.836104 s ] <<<<< .. + +* Number of generators 2620682 + +.. >>>>> [ RES MEM : 5.767811 GB ] [ VIRT MEM : 10.756371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5064.537523 s ] [ CPU TIME: 355469.273271 s ] <<<<< .. + +* Number of selectors 2620682 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 3338429 +* Number of fragmented tasks 28732 +* Number of threads for PT2 72 +* Memory (Gb) 28.40676533482969 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5432183624 0.236E-02 0.8380386455 0.0264574580 360.2233 + 4 -263.5434995071 0.182E-02 0.8416630558 0.0264408907 442.6370 + 5 -263.5439712786 0.146E-02 0.8434685555 0.0265358858 498.0863 + 6 -263.5431300232 0.147E-02 0.8369293519 0.0264336407 528.0499 + 7 -263.5431200702 0.124E-02 0.8360087152 0.0264425582 621.2854 + 8 -263.5422869874 0.137E-02 0.8323987712 0.0262585716 659.4998 + 9 -263.5421416998 0.121E-02 0.8316131279 0.0262238689 680.6651 + 10 -263.5421827578 0.108E-02 0.8328095034 0.0261987735 717.2072 + 11 -263.5421921239 0.913E-03 0.8333301856 0.0261839561 748.5170 + 12 -263.5418926029 0.886E-03 0.8303209747 0.0261653680 875.6910 + 13 -263.5416764016 0.843E-03 0.8288492489 0.0261298648 916.9008 + 15 -263.5419265225 0.835E-03 0.8280238825 0.0262370799 951.0098 + 17 -263.5416357379 0.713E-03 0.8255457135 0.0262092151 977.9652 + 18 -263.5416165125 0.672E-03 0.8251991008 0.0262117536 1070.8770 + 19 -263.5415197623 0.643E-03 0.8252096941 0.0261814343 1077.8098 + 20 -263.5418612446 0.701E-03 0.8269240015 0.0262507006 1114.2232 + 21 -263.5419334097 0.673E-03 0.8267537696 0.0262802616 1118.0199 + 22 -263.5415532153 0.748E-03 0.8246324991 0.0262127564 1184.3679 + 23 -263.5416369312 0.719E-03 0.8253184987 0.0262210947 1208.7364 + 24 -263.5414496895 0.714E-03 0.8238284086 0.0262015445 1266.2853 + 25 -263.5416354483 0.710E-03 0.8248563579 0.0262361719 1306.1928 + 27 -263.5419129014 0.698E-03 0.8265507415 0.0262882258 1350.7001 + 28 -263.5419306775 0.673E-03 0.8265949081 0.0262906966 1395.2538 + 29 -263.5419517230 0.649E-03 0.8262593129 0.0263079216 1401.1678 + 30 -263.5420837478 0.641E-03 0.8269916695 0.0263316366 1464.6869 + 31 -263.5421884187 0.629E-03 0.8276185504 0.0263508028 1491.9459 + 32 -263.5420869502 0.617E-03 0.8265061762 0.0263464269 1528.9608 + 34 -263.5420484177 0.596E-03 0.8257211626 0.0263550761 1661.9038 + 36 -263.5421026673 0.582E-03 0.8260097825 0.0263645583 1670.6326 + 38 -263.5422043915 0.558E-03 0.8263323264 0.0263923800 1677.9347 + 39 -263.5420506490 0.526E-03 0.8256928779 0.0263566883 1734.7399 + 40 -263.5420655920 0.513E-03 0.8255838202 0.0263647805 1776.7918 + 41 -263.5422673187 0.540E-03 0.8270717003 0.0263945781 1782.2432 + 42 -263.5424527052 0.559E-03 0.8285116855 0.0264161193 1832.9119 + 43 -263.5424670903 0.546E-03 0.8286156581 0.0264182142 1858.2258 + 44 -263.5425679661 0.543E-03 0.8293753451 0.0264330979 1863.2479 + 45 -263.5426425828 0.536E-03 0.8297441572 0.0264516840 1937.8679 + 47 -263.5425964626 0.514E-03 0.8297466009 0.0264391728 1994.7368 + 48 -263.5426003795 0.504E-03 0.8298341274 0.0264373624 2027.0528 + 50 -263.5425973687 0.469E-03 0.8299218967 0.0264321102 2043.7688 + 51 -263.5425008127 0.470E-03 0.8293112064 0.0264162575 2075.3172 + 52 -263.5423995888 0.472E-03 0.8286801209 0.0263983988 2128.9709 + 54 -263.5425335920 0.464E-03 0.8296604639 0.0264155727 2155.0404 + 55 -263.5424408606 0.466E-03 0.8290429831 0.0264033386 2162.0938 + 56 -263.5424613481 0.458E-03 0.8294536237 0.0263982233 2193.7749 + 58 -263.5424209000 0.457E-03 0.8290503986 0.0263957001 2221.9828 + 59 -263.5424209086 0.449E-03 0.8291631573 0.0263935647 2231.2149 + 61 -263.5425916557 0.456E-03 0.8301363346 0.0264246866 2301.4418 + 62 -263.5426102446 0.449E-03 0.8302670730 0.0264271079 2304.2818 + 63 -263.5425600464 0.436E-03 0.8301123035 0.0264113175 2336.0648 + 67 -263.5424990144 0.429E-03 0.8293481872 0.0264121040 2353.1118 + 68 -263.5424553004 0.425E-03 0.8290255389 0.0264062512 2356.2369 + 69 -263.5424438033 0.419E-03 0.8291028817 0.0264002912 2432.6178 + 70 -263.5424749173 0.414E-03 0.8292427635 0.0264062649 2448.3230 + 71 -263.5423764296 0.420E-03 0.8286935616 0.0263877492 2457.5724 + 73 -263.5423784674 0.408E-03 0.8285391479 0.0263928015 2479.0532 + 74 -263.5423244773 0.406E-03 0.8281610507 0.0263851422 2512.3298 + 77 -263.5423101852 0.392E-03 0.8278841998 0.0263870438 2550.4259 + 78 -263.5423106865 0.387E-03 0.8278887212 0.0263868982 2629.2128 + 80 -263.5422424261 0.382E-03 0.8274645554 0.0263742166 2650.5191 + 82 -263.5421994400 0.374E-03 0.8272045186 0.0263668589 2654.7004 + 83 -263.5422402631 0.371E-03 0.8274108869 0.0263750906 2691.9179 + 84 -263.5422717308 0.358E-03 0.8276196880 0.0263793525 2697.2200 + 85 -263.5423342217 0.359E-03 0.8279754854 0.0263901022 2732.4538 + 86 -263.5423472310 0.355E-03 0.8280853086 0.0263907170 2734.1898 + 87 -263.5423906499 0.354E-03 0.8284045495 0.0263954909 2759.9705 + 89 -263.5424660602 0.350E-03 0.8287807352 0.0264106864 2799.5038 + 91 -263.5424798423 0.343E-03 0.8289020212 0.0264123387 2841.9498 + 92 -263.5425012849 0.340E-03 0.8289971219 0.0264168460 2856.4588 + 95 -263.5424914039 0.331E-03 0.8289864029 0.0264138531 2896.5218 + 97 -263.5425426419 0.326E-03 0.8291444907 0.0264268827 2999.4428 + 103 -263.5423809680 0.310E-03 0.8281190486 0.0264012702 3029.6698 + 104 -263.5423987197 0.307E-03 0.8282324050 0.0264036803 3054.5788 + 105 -263.5424495109 0.309E-03 0.8286510876 0.0264094480 3073.1718 + 109 -263.5423752328 0.300E-03 0.8282437008 0.0263957199 3146.0339 + 113 -263.5424388909 0.287E-03 0.8288124780 0.0264002848 3194.6899 + 114 -263.5424266207 0.285E-03 0.8286496626 0.0264007804 3206.7963 + 115 -263.5424147508 0.283E-03 0.8286141786 0.0263981678 3219.9905 + 118 -263.5424307653 0.281E-03 0.8286275672 0.0264035085 3227.1738 + 119 -263.5424329118 0.278E-03 0.8285647458 0.0264059674 3242.0679 + 120 -263.5424107784 0.277E-03 0.8284420891 0.0264018983 3260.9628 + 121 -263.5423637838 0.278E-03 0.8281277014 0.0263943967 3285.4955 + 122 -263.5423142967 0.281E-03 0.8278076916 0.0263863665 3321.6930 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.470882 GB ] [ VIRT MEM : 12.019989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8396.829057 s ] [ CPU TIME: 592116.479926 s ] <<<<< .. + +* Number of generators 2620682 + +.. >>>>> [ RES MEM : 7.470882 GB ] [ VIRT MEM : 12.019989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8396.835295 s ] [ CPU TIME: 592116.921999 s ] <<<<< .. + +* Number of selectors 2620682 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8386725892229384 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.39846418 +# PT2 -0.14385012 0.00028058 +# rPT2 -0.14015202 0.00027337 +# +# E+PT2 -263.54231430 0.00028058 +# E+rPT2 -263.53861619 0.00027337 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 4.693549003649643E-003 + E = -263.398464176001 + Variance = 0.827807691641111 + PT norm = 0.162438808369887 + PT2 = -0.143850120668064 + rPT2 = -0.140152018156236 + E+PT2 = -263.542314296669 +/- 2.805844798344440E-004 + E+rPT2 = -263.538616194157 +/- 2.733712069860327E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.48233665855 + Vee = 295.718063938835 + Vecp = 0.000000000000000E+000 + T = 263.095515458657 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1410 -263.68019164 + -0.1455 -263.55267420 + -0.1528 -263.57311093 + -0.1698 -263.57977484 + -0.2028 -263.57484014 + -0.2507 -263.57107806 + -0.3059 -263.57072595 + =========== =================== + +* Number of unique beta determinants 622583 +* Number of unique alpha determinants 634081 + +.. >>>>> [ RES MEM : 7.104088 GB ] [ VIRT MEM : 12.683331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8632.289954 s ] [ CPU TIME: 608568.070419 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 72 +* Memory(Gb) 8.826423265039921 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3984641781 0.004694 0.399E-03 + 2 -263.4002629458 0.005216 0.176E-04 + 3 -263.4003002185 0.005250 0.415E-05 + 4 -263.4003056656 0.005282 0.460E-06 + 5 -263.4003068732 0.005298 0.946E-07 + 6 -263.4003071795 0.005301 0.267E-07 + 7 -263.4003072434 0.005304 0.415E-08 + 8 -263.4003072549 0.005304 0.880E-09 + 9 -263.4003072571 0.005303 0.152E-09 + 10 -263.4003072575 0.005303 0.194E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.085449 GB ] [ VIRT MEM : 18.602432 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10933.985408 s ] [ CPU TIME: 769352.605474 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.007404 GB ] [ VIRT MEM : 12.584839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10934.543177 s ] [ CPU TIME: 769359.290362 s ] <<<<< .. + +* Energy of state 1 -263.4003072574994 +* S^2 of state 1 0.5303073209700301E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.944874 GB ] [ VIRT MEM : 12.168873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11000.083387 s ] [ CPU TIME: 770234.451647 s ] <<<<< .. + +* Number of generators 5240155 + +.. >>>>> [ RES MEM : 6.944874 GB ] [ VIRT MEM : 12.168873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11000.095580 s ] [ CPU TIME: 770235.327687 s ] <<<<< .. + +* Number of selectors 5240155 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.4003072574994 + +.. >>>>> [ RES MEM : 7.570515 GB ] [ VIRT MEM : 12.792706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11003.770225 s ] [ CPU TIME: 770422.574718 s ] <<<<< .. + +* Number of generators 5240155 + +.. >>>>> [ RES MEM : 7.570515 GB ] [ VIRT MEM : 12.792706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11003.781931 s ] [ CPU TIME: 770422.586335 s ] <<<<< .. + +* Number of selectors 5240155 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 6434586 +* Number of fragmented tasks 29045 +* Number of threads for PT2 72 +* Memory (Gb) 33.15238564778119 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5456090761 0.150E-02 0.8395950429 0.0265568507 752.4220 + 4 -263.5448414705 0.124E-02 0.8347654623 0.0264189895 890.6055 + 5 -263.5451787391 0.101E-02 0.8359780741 0.0264842160 1050.3150 + 6 -263.5447706476 0.917E-03 0.8343189335 0.0264005118 1158.0889 + 7 -263.5434905092 0.149E-02 0.8271221609 0.0261621953 1265.6263 + 8 -263.5429747797 0.139E-02 0.8231856407 0.0260903057 1384.8448 + 9 -263.5425222311 0.130E-02 0.8203004344 0.0260119174 1505.9492 + 10 -263.5429457576 0.124E-02 0.8237176694 0.0260597397 1571.7062 + 11 -263.5427518066 0.112E-02 0.8220508183 0.0260401211 1588.6019 + 12 -263.5429901537 0.105E-02 0.8239764573 0.0260733279 1700.3429 + 13 -263.5430745261 0.966E-03 0.8254065985 0.0260683021 1774.8910 + 14 -263.5435110769 0.998E-03 0.8280245984 0.0261453682 1925.5789 + 15 -263.5436517611 0.939E-03 0.8289621574 0.0261702422 2085.3329 + 18 -263.5437866531 0.820E-03 0.8292790875 0.0262026303 2162.3349 + 19 -263.5436540343 0.786E-03 0.8281080809 0.0261916089 2314.2759 + 20 -263.5436815098 0.725E-03 0.8278522835 0.0262067321 2426.3319 + 22 -263.5436577781 0.668E-03 0.8280166993 0.0261936991 2535.4320 + 24 -263.5435163159 0.627E-03 0.8269455114 0.0261784915 2701.1602 + 25 -263.5434932617 0.601E-03 0.8267453361 0.0261767884 2720.6396 + 26 -263.5435068779 0.578E-03 0.8265465560 0.0261883813 2729.1409 + 27 -263.5435222467 0.562E-03 0.8270999960 0.0261712616 2898.8240 + 28 -263.5433702370 0.563E-03 0.8262657533 0.0261407704 3005.1009 + 29 -263.5435264234 0.566E-03 0.8269150890 0.0261775164 3121.1145 + 30 -263.5433797710 0.566E-03 0.8256868906 0.0261614049 3187.9282 + 31 -263.5433515555 0.548E-03 0.8252554446 0.0261658152 3217.9058 + 32 -263.5433844524 0.531E-03 0.8254090976 0.0261755774 3335.5813 + 33 -263.5434697531 0.522E-03 0.8260568874 0.0261864910 3356.2480 + 34 -263.5431896106 0.548E-03 0.8244648281 0.0261363540 3524.8850 + 35 -263.5433544382 0.557E-03 0.8257071759 0.0261584999 3585.9693 + 36 -263.5432990066 0.544E-03 0.8252687446 0.0261510887 3647.8603 + 37 -263.5431727417 0.544E-03 0.8242426983 0.0261378174 3751.7636 + 38 -263.5432159993 0.532E-03 0.8247095675 0.0261393903 3755.3148 + 39 -263.5432973496 0.513E-03 0.8255494119 0.0261417851 3760.5709 + 40 -263.5433206514 0.501E-03 0.8255172686 0.0261521187 3788.9929 + 41 -263.5432221174 0.498E-03 0.8245755464 0.0261444491 3931.6377 + 42 -263.5431123540 0.499E-03 0.8242662201 0.0261167726 4047.6930 + 43 -263.5431133245 0.487E-03 0.8244794851 0.0261114599 4140.7150 + 45 -263.5431026419 0.457E-03 0.8239348867 0.0261215494 4162.7533 + 46 -263.5430747906 0.448E-03 0.8236232272 0.0261216614 4199.5456 + 47 -263.5431667109 0.448E-03 0.8243018141 0.0261335820 4387.9094 + 49 -263.5430982086 0.467E-03 0.8237689360 0.0261250824 4423.0579 + 50 -263.5431486418 0.460E-03 0.8242130908 0.0261309690 4492.1410 + 51 -263.5431573753 0.451E-03 0.8241825561 0.0261355565 4660.5541 + 54 -263.5431107069 0.436E-03 0.8239647119 0.0261267225 4673.8641 + 55 -263.5431776510 0.446E-03 0.8244055318 0.0261387296 4768.7703 + 56 -263.5433053704 0.457E-03 0.8250317373 0.0261663608 4830.4659 + 58 -263.5431643862 0.455E-03 0.8242021332 0.0261436127 4857.0587 + 59 -263.5431698255 0.448E-03 0.8240272162 0.0261503536 4860.9249 + 60 -263.5431627941 0.440E-03 0.8240822687 0.0261461077 4938.8438 + 61 -263.5431624721 0.433E-03 0.8240238275 0.0261461826 4954.3509 + 63 -263.5430242879 0.418E-03 0.8232511935 0.0261191274 5099.1710 + 68 -263.5429694133 0.397E-03 0.8227438785 0.0261150658 5219.6439 + 69 -263.5429123563 0.395E-03 0.8224406620 0.0261032569 5236.6539 + 71 -263.5428382911 0.387E-03 0.8219607751 0.0260901789 5324.2972 + 72 -263.5427371091 0.395E-03 0.8214142202 0.0260717096 5408.6751 + 74 -263.5427822005 0.389E-03 0.8219453539 0.0260715855 5441.8189 + 76 -263.5427881378 0.380E-03 0.8219892390 0.0260715049 5461.8839 + 77 -263.5427690006 0.376E-03 0.8218295471 0.0260693192 5597.3402 + 78 -263.5427700204 0.371E-03 0.8218862095 0.0260673234 5636.1443 + 80 -263.5427416778 0.362E-03 0.8219038977 0.0260575115 5736.5825 + 81 -263.5427200011 0.358E-03 0.8216996723 0.0260550624 5771.3520 + 82 -263.5427574915 0.356E-03 0.8218493629 0.0260637370 5785.4487 + 83 -263.5428042827 0.355E-03 0.8223254921 0.0260669727 5831.4556 + 84 -263.5429305748 0.357E-03 0.8231359391 0.0260875594 5861.9555 + 85 -263.5429238495 0.353E-03 0.8231136392 0.0260863240 5865.4909 + 86 -263.5429108989 0.349E-03 0.8230855871 0.0260830808 5902.8046 + 87 -263.5429849848 0.353E-03 0.8236048038 0.0260938242 5963.6079 + 89 -263.5430023540 0.346E-03 0.8235578307 0.0260995333 6030.9724 + 91 -263.5431055114 0.346E-03 0.8241452162 0.0261173296 6226.7036 + 96 -263.5430222343 0.334E-03 0.8235446588 0.0261043582 6241.0228 + 97 -263.5430837041 0.336E-03 0.8240716681 0.0261111804 6380.3419 + 100 -263.5430963282 0.334E-03 0.8242681489 0.0261100078 6428.0329 + 103 -263.5430886873 0.326E-03 0.8240844234 0.0261109494 6515.4089 + 104 -263.5430809903 0.323E-03 0.8241719788 0.0261067555 6615.1823 + 105 -263.5431265169 0.323E-03 0.8245474909 0.0261117084 6629.5992 + 107 -263.5430669790 0.328E-03 0.8243658991 0.0260966125 6644.5909 + 108 -263.5430476601 0.325E-03 0.8241811303 0.0260960755 6743.4012 + 111 -263.5430741057 0.319E-03 0.8242080267 0.0261034994 6783.7613 + 113 -263.5430664307 0.315E-03 0.8240993535 0.0261036185 6943.1897 + 115 -263.5430662046 0.310E-03 0.8241786988 0.0261013474 6954.2929 + 118 -263.5431087809 0.305E-03 0.8245415852 0.0261072235 7024.0394 + 120 -263.5430396161 0.304E-03 0.8241472961 0.0260941799 7058.5286 + 121 -263.5429785259 0.301E-03 0.8237405365 0.0260848042 7110.3744 + 122 -263.5429144945 0.306E-03 0.8233631710 0.0260737253 7112.9873 + 123 -263.5429278636 0.304E-03 0.8234009273 0.0260768242 7137.4323 + 124 -263.5429870344 0.307E-03 0.8237472357 0.0260869733 7300.5877 + 126 -263.5430057402 0.304E-03 0.8238382131 0.0260911302 7381.4899 + 128 -263.5429613395 0.302E-03 0.8235850219 0.0260834970 7451.6449 + 131 -263.5428887882 0.299E-03 0.8231250257 0.0260714467 7509.3981 + 134 -263.5429116804 0.285E-03 0.8233154782 0.0260738647 7543.2856 + 135 -263.5428759407 0.285E-03 0.8231166466 0.0260671662 7577.3699 + 137 -263.5429486868 0.286E-03 0.8236276741 0.0260773145 7714.5779 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.685741 GB ] [ VIRT MEM : 14.022560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18739.600103 s ] [ CPU TIME: 1315820.490181 s ] <<<<< .. + +* Number of generators 5240155 + +.. >>>>> [ RES MEM : 9.685741 GB ] [ VIRT MEM : 14.022560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18739.611245 s ] [ CPU TIME: 1315820.501238 s ] <<<<< .. + +* Number of selectors 5240155 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8401109347976505 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.40030726 +# PT2 -0.14264084 0.00028266 +# rPT2 -0.13901543 0.00027548 +# +# E+PT2 -263.54294810 0.00028266 +# E+rPT2 -263.53932268 0.00027548 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 5.303073209700301E-003 + E = -263.400307257499 + Variance = 0.823499580513462 + PT norm = 0.161490708729407 + PT2 = -0.142640843653420 + rPT2 = -0.139015425749631 + E+PT2 = -263.542948101153 +/- 2.826602380353569E-004 + E+rPT2 = -263.539322683249 +/- 2.754760300524549E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.48456082656 + Vee = 295.714408811623 + Vecp = 0.000000000000000E+000 + T = 263.099551672378 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1402 -263.62573262 + -0.1410 -263.64784825 + -0.1455 -263.56616801 + -0.1528 -263.57616501 + -0.1698 -263.58047164 + -0.2028 -263.57542797 + -0.2507 -263.57162049 + =========== =================== + +* Number of unique beta determinants 1079527 +* Number of unique alpha determinants 1113169 + +.. >>>>> [ RES MEM : 10.292480 GB ] [ VIRT MEM : 16.554279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19446.650495 s ] [ CPU TIME: 1365158.114668 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 72 +* Memory(Gb) 17.19484857469797 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4003072576 0.005303 0.394E-03 + 2 -263.4021544765 0.005946 0.151E-04 + 3 -263.4021878688 0.005985 0.378E-05 + 4 -263.4021923073 0.006013 0.233E-06 + 5 -263.4021929641 0.006024 0.480E-07 + 6 -263.4021931147 0.006028 0.192E-07 + 7 -263.4021931598 0.006029 0.324E-08 + 8 -263.4021931700 0.006029 0.502E-09 + 9 -263.4021931715 0.006029 0.784E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.958431 GB ] [ VIRT MEM : 28.562588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25714.180364 s ] [ CPU TIME: 1802040.536522 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.271038 GB ] [ VIRT MEM : 16.529369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25715.197076 s ] [ CPU TIME: 1802047.383996 s ] <<<<< .. + +* Energy of state 1 -263.4021931715077 +* S^2 of state 1 0.6028646410728702E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.053890 GB ] [ VIRT MEM : 13.384270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25849.029493 s ] [ CPU TIME: 1803776.795116 s ] <<<<< .. + +* Number of generators 10479730 + +.. >>>>> [ RES MEM : 9.053890 GB ] [ VIRT MEM : 13.384270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25849.052539 s ] [ CPU TIME: 1803778.451270 s ] <<<<< .. + +* Number of selectors 10479730 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4021931715077 + +.. >>>>> [ RES MEM : 10.891300 GB ] [ VIRT MEM : 15.224449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25858.320123 s ] [ CPU TIME: 1804246.015213 s ] <<<<< .. + +* Number of generators 10479730 + +.. >>>>> [ RES MEM : 10.891300 GB ] [ VIRT MEM : 15.224449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25858.342087 s ] [ CPU TIME: 1804246.037067 s ] <<<<< .. + +* Number of selectors 10479730 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 12274345 +* Number of fragmented tasks 29282 +* Number of threads for PT2 72 +* Memory (Gb) 33.69760106913746 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5424794018 0.115E-02 0.8091616902 0.0256542007 1632.8077 + 4 -263.5403695818 0.205E-02 0.7927045369 0.0254256629 1980.1038 + 5 -263.5420304978 0.235E-02 0.8057332465 0.0256145853 2128.1283 + 6 -263.5419403049 0.190E-02 0.8045199320 0.0256165671 2498.6931 + 7 -263.5426946630 0.181E-02 0.8105990307 0.0257015640 2900.0359 + 8 -263.5425351153 0.157E-02 0.8101479984 0.0256637249 3128.9725 + 9 -263.5423778660 0.139E-02 0.8103474571 0.0256015855 3452.3021 + 11 -263.5419428963 0.115E-02 0.8078499114 0.0255164535 3607.6698 + 12 -263.5422402864 0.109E-02 0.8097243031 0.0255638779 3929.7256 + 13 -263.5427670652 0.114E-02 0.8138949043 0.0256269617 4067.1209 + 14 -263.5428624016 0.106E-02 0.8148487381 0.0256364363 4398.5681 + 15 -263.5426812015 0.100E-02 0.8126249561 0.0256391902 4698.4702 + 17 -263.5426120142 0.890E-03 0.8124223512 0.0256195556 4717.7080 + 18 -263.5428238733 0.865E-03 0.8135385952 0.0256572400 5045.3798 + 19 -263.5426220939 0.843E-03 0.8119776163 0.0256303341 5344.1449 + 20 -263.5426946253 0.800E-03 0.8124097146 0.0256388515 5546.8728 + 21 -263.5429456613 0.802E-03 0.8141997082 0.0256705781 5613.7288 + 22 -263.5428728455 0.768E-03 0.8143887728 0.0256431263 5918.4128 + 23 -263.5427997016 0.737E-03 0.8135422017 0.0256446667 5993.5119 + 24 -263.5428157467 0.705E-03 0.8134041446 0.0256551425 6211.6409 + 25 -263.5431209112 0.743E-03 0.8154286989 0.0257040901 6336.5087 + 27 -263.5429779459 0.745E-03 0.8142347700 0.0256885273 6621.6776 + 28 -263.5431239185 0.733E-03 0.8153987355 0.0257072761 6838.2207 + 29 -263.5431682948 0.708E-03 0.8154653533 0.0257202284 7175.6288 + 30 -263.5432350707 0.688E-03 0.8162819753 0.0257184415 7397.0157 + 31 -263.5432176625 0.665E-03 0.8160597831 0.0257191460 7553.2343 + 32 -263.5432799094 0.647E-03 0.8165528744 0.0257293801 7713.9727 + 33 -263.5432433018 0.628E-03 0.8163079698 0.0257240470 7912.1988 + 34 -263.5431788481 0.612E-03 0.8157816290 0.0257165938 8088.1107 + 35 -263.5433036309 0.607E-03 0.8166995612 0.0257342294 8190.3894 + 36 -263.5431006998 0.624E-03 0.8152324442 0.0257064643 8428.9771 + 37 -263.5431582274 0.610E-03 0.8159057793 0.0257108893 8459.5068 + 38 -263.5431384017 0.599E-03 0.8153806783 0.0257242645 8608.2867 + 39 -263.5430714673 0.587E-03 0.8150825493 0.0257082076 8771.4631 + 40 -263.5429630789 0.582E-03 0.8143451734 0.0256917473 8799.3708 + 41 -263.5430054137 0.569E-03 0.8150818409 0.0256846059 8986.6988 + 42 -263.5430057930 0.556E-03 0.8153851205 0.0256751569 9150.0568 + 43 -263.5430678846 0.546E-03 0.8159599898 0.0256818645 9498.0869 + 44 -263.5429577344 0.545E-03 0.8150790646 0.0256684471 9540.3068 + 45 -263.5428440207 0.545E-03 0.8146714838 0.0256408196 9660.5788 + 46 -263.5429940307 0.532E-03 0.8150203255 0.0256875600 9664.9897 + 47 -263.5431535841 0.545E-03 0.8159004476 0.0257186804 9892.0949 + 48 -263.5432507090 0.542E-03 0.8164986548 0.0257323688 9967.7771 + 49 -263.5432694548 0.531E-03 0.8168433695 0.0257292103 10106.4485 + 50 -263.5432500499 0.518E-03 0.8165941004 0.0257285442 10271.2279 + 51 -263.5432452630 0.507E-03 0.8168150885 0.0257214386 10449.3647 + 52 -263.5432877263 0.499E-03 0.8169876486 0.0257302621 10574.8517 + 54 -263.5433067545 0.490E-03 0.8169908578 0.0257375983 10758.7317 + 55 -263.5433597231 0.484E-03 0.8174653655 0.0257424250 10803.6362 + 56 -263.5433238856 0.478E-03 0.8170594991 0.0257450392 10899.7127 + 58 -263.5432115566 0.468E-03 0.8161233353 0.0257336067 11119.6555 + 61 -263.5432314883 0.446E-03 0.8166931731 0.0257241704 11212.7534 + 62 -263.5432431562 0.439E-03 0.8169115206 0.0257229468 11382.9797 + 63 -263.5432402966 0.432E-03 0.8168601225 0.0257221010 11511.2114 + 65 -263.5433604044 0.434E-03 0.8175455677 0.0257460886 11602.8559 + 67 -263.5432468617 0.422E-03 0.8166577879 0.0257331603 11682.2278 + 68 -263.5433914449 0.441E-03 0.8176839238 0.0257538376 11818.9070 + 69 -263.5434188107 0.435E-03 0.8179974880 0.0257528910 11889.5062 + 71 -263.5433472306 0.431E-03 0.8174572403 0.0257429832 12095.6281 + 72 -263.5432573796 0.434E-03 0.8168399840 0.0257297661 12170.4951 + 73 -263.5432499084 0.428E-03 0.8166922680 0.0257302361 12172.1773 + 74 -263.5432263519 0.423E-03 0.8166916562 0.0257212852 12365.5887 + 75 -263.5432294959 0.418E-03 0.8167571740 0.0257196758 12406.1688 + 77 -263.5432135765 0.417E-03 0.8165874689 0.0257188513 12598.2747 + 78 -263.5432498934 0.413E-03 0.8169202487 0.0257224740 12744.5226 + 79 -263.5432475915 0.408E-03 0.8171060650 0.0257170122 12761.5111 + 80 -263.5432756753 0.404E-03 0.8172896222 0.0257214156 12942.2647 + 82 -263.5431957273 0.399E-03 0.8167395005 0.0257100374 13100.7868 + 84 -263.5431905581 0.405E-03 0.8166658927 0.0257097904 13162.2347 + 85 -263.5431455930 0.403E-03 0.8164564504 0.0257002198 13180.6692 + 86 -263.5432502718 0.407E-03 0.8172461716 0.0257133298 13313.1587 + 87 -263.5431662689 0.411E-03 0.8165586632 0.0257031863 13442.1390 + 88 -263.5431736510 0.407E-03 0.8166021092 0.0257043669 13451.8929 + 89 -263.5432214823 0.405E-03 0.8169340486 0.0257116562 13593.5523 + 90 -263.5432213466 0.401E-03 0.8169892342 0.0257097313 13620.8268 + 91 -263.5432443315 0.397E-03 0.8171346164 0.0257138217 13800.9378 + 93 -263.5432408916 0.388E-03 0.8170633747 0.0257153615 13863.2868 + 94 -263.5433038543 0.389E-03 0.8174853033 0.0257254984 13958.0678 + 95 -263.5432559240 0.388E-03 0.8171477827 0.0257183890 14064.1833 + 96 -263.5433039448 0.387E-03 0.8174684207 0.0257259810 14129.6478 + 97 -263.5432942018 0.383E-03 0.8174598282 0.0257227932 14247.6271 + 100 -263.5433207104 0.368E-03 0.8176765495 0.0257252342 14305.5797 + 101 -263.5433199480 0.364E-03 0.8176306225 0.0257269322 14377.4265 + 103 -263.5432659866 0.363E-03 0.8174082709 0.0257147555 14551.3646 + 104 -263.5432319305 0.361E-03 0.8172562924 0.0257072674 14621.0714 + 105 -263.5432126622 0.358E-03 0.8172014844 0.0257017602 14746.7038 + 106 -263.5432493275 0.356E-03 0.8173905050 0.0257083066 14771.7597 + 107 -263.5432478390 0.353E-03 0.8174189469 0.0257070089 14884.5158 + 109 -263.5432043728 0.346E-03 0.8171505586 0.0256993758 14927.1960 + 110 -263.5432074442 0.343E-03 0.8172043159 0.0256993190 14948.0538 + 111 -263.5432052192 0.340E-03 0.8171782898 0.0256994508 15005.9967 + 112 -263.5432037524 0.337E-03 0.8171255683 0.0257000838 15062.8547 + 113 -263.5431965312 0.334E-03 0.8171911436 0.0256952133 15205.7707 + 114 -263.5431870604 0.331E-03 0.8171947680 0.0256916358 15308.0234 + 115 -263.5431779738 0.328E-03 0.8170567189 0.0256923187 15312.8686 + 116 -263.5432241993 0.329E-03 0.8174531167 0.0256968885 15407.7797 + 118 -263.5431935246 0.329E-03 0.8172755536 0.0256917917 15475.8808 + 119 -263.5432577655 0.332E-03 0.8177209695 0.0257008580 15477.8318 + 120 -263.5432622133 0.329E-03 0.8178804685 0.0256984637 15750.6987 + 123 -263.5432179944 0.313E-03 0.8178116124 0.0256848818 16007.9658 + 124 -263.5431983125 0.311E-03 0.8176477295 0.0256824534 16031.1200 + 125 -263.5432062250 0.308E-03 0.8176977634 0.0256832884 16220.7318 + 126 -263.5432253599 0.307E-03 0.8179429438 0.0256833539 16236.0695 + 127 -263.5432018477 0.305E-03 0.8177087786 0.0256820839 16316.8908 + 128 -263.5432110445 0.303E-03 0.8178299230 0.0256822892 16439.3565 + 129 -263.5431949303 0.301E-03 0.8177674925 0.0256784445 16473.8630 + 131 -263.5432319247 0.298E-03 0.8178337448 0.0256889231 16519.8257 + 132 -263.5432379460 0.295E-03 0.8178816833 0.0256895922 16547.5879 + 133 -263.5432356515 0.293E-03 0.8179343490 0.0256876901 16687.7399 + 134 -263.5432393550 0.285E-03 0.8180926787 0.0256832504 16708.5526 + 135 -263.5432618043 0.284E-03 0.8182920922 0.0256852881 16720.7819 + 136 -263.5432694366 0.282E-03 0.8182871377 0.0256879844 16789.1527 + 137 -263.5432618600 0.280E-03 0.8182232542 0.0256875755 16931.7235 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.540947 GB ] [ VIRT MEM : 17.758343 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42833.483986 s ] [ CPU TIME: 3008763.480058 s ] <<<<< .. + +* Number of generators 10479730 + +.. >>>>> [ RES MEM : 13.540947 GB ] [ VIRT MEM : 17.758343 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42833.506871 s ] [ CPU TIME: 3008763.502111 s ] <<<<< .. + +* Number of selectors 10479730 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8419181282773295 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.40219317 +# PT2 -0.14103476 0.00027991 +# rPT2 -0.13750324 0.00027290 +# +# E+PT2 -263.54322794 0.00027991 +# E+rPT2 -263.53969641 0.00027290 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 6.028646410728702E-003 + E = -263.402193171508 + Variance = 0.817963218012304 + PT norm = 0.160259755194387 + PT2 = -0.141034764668054 + rPT2 = -0.137503242874634 + E+PT2 = -263.543227936176 +/- 2.799059587521304E-004 + E+rPT2 = -263.539696414382 +/- 2.728970911458498E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.48680898426 + Vee = 295.710723613160 + Vecp = 0.000000000000000E+000 + T = 263.103599114534 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1390 -263.57367990 + -0.1402 -263.59465748 + -0.1410 -263.61433778 + -0.1455 -263.57303357 + -0.1528 -263.57769465 + -0.1698 -263.58076693 + -0.2028 -263.57579914 + =========== =================== + +* Number of unique beta determinants 1860791 +* Number of unique alpha determinants 1904865 + +.. >>>>> [ RES MEM : 14.799629 GB ] [ VIRT MEM : 22.349922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45405.271365 s ] [ CPU TIME: 3186451.752652 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 72 +* Memory(Gb) 33.43989143520594 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4021931722 0.006029 0.533E-03 + 2 -263.4046935131 0.006948 0.239E-04 + 3 -263.4047403641 0.006998 0.572E-05 + 4 -263.4047471737 0.007036 0.218E-06 + 5 -263.4047478564 0.007045 0.393E-07 + 6 -263.4047479494 0.007048 0.995E-08 + 7 -263.4047479750 0.007050 0.199E-08 + 8 -263.4047479810 0.007051 0.351E-09 + 9 -263.4047479821 0.007051 0.679E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.161343 GB ] [ VIRT MEM : 46.395344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68227.435193 s ] [ CPU TIME: 4762788.993871 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.630234 GB ] [ VIRT MEM : 22.174133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68229.328942 s ] [ CPU TIME: 4762796.746971 s ] <<<<< .. + +* Energy of state 1 -263.4047479821120 +* S^2 of state 1 0.7050711409047557E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.057156 GB ] [ VIRT MEM : 18.283188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68497.545729 s ] [ CPU TIME: 4766250.746999 s ] <<<<< .. + +* Number of generators 20958302 + +.. >>>>> [ RES MEM : 14.057156 GB ] [ VIRT MEM : 18.283188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68497.591378 s ] [ CPU TIME: 4766254.025985 s ] <<<<< .. + +* Number of selectors 20958302 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4047479821120 + +.. >>>>> [ RES MEM : 17.653168 GB ] [ VIRT MEM : 21.880688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68516.748897 s ] [ CPU TIME: 4767174.775893 s ] <<<<< .. + +* Number of generators 20958302 + +.. >>>>> [ RES MEM : 17.653168 GB ] [ VIRT MEM : 21.880688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68516.792509 s ] [ CPU TIME: 4767174.819340 s ] <<<<< .. + +* Number of selectors 20958302 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 22752965 +* Number of fragmented tasks 29524 +* Number of threads for PT2 72 +* Memory (Gb) 34.76264077253640 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5459811409 0.403E-02 0.8200116292 0.0257043486 2632.7916 + 4 -263.5458960404 0.271E-02 0.8203519353 0.0256512175 3162.0163 + 5 -263.5449243335 0.208E-02 0.8149813480 0.0254597999 3719.3002 + 6 -263.5436640101 0.214E-02 0.8067803928 0.0252603356 4267.4532 + 7 -263.5432343228 0.184E-02 0.8037372197 0.0251919166 4739.1435 + 8 -263.5429048496 0.161E-02 0.8030504247 0.0251001941 5285.1271 + 9 -263.5432554054 0.146E-02 0.8059464503 0.0251409533 5711.8792 + 10 -263.5434595058 0.132E-02 0.8080589053 0.0251498615 5913.4199 + 11 -263.5432591524 0.121E-02 0.8058263653 0.0251376884 6115.0099 + 12 -263.5429086472 0.116E-02 0.8020783808 0.0251315578 6602.3396 + 13 -263.5432570477 0.112E-02 0.8041887652 0.0251988518 6959.8002 + 14 -263.5438707845 0.121E-02 0.8079165114 0.0253127508 7473.2784 + 15 -263.5439062760 0.113E-02 0.8081259608 0.0253178773 7843.8252 + 17 -263.5438513039 0.980E-03 0.8076571152 0.0253187754 8063.4048 + 18 -263.5436651717 0.943E-03 0.8066587761 0.0252866114 8496.4922 + 19 -263.5434546001 0.916E-03 0.8053202738 0.0252511579 9007.0223 + 20 -263.5434232171 0.869E-03 0.8049771057 0.0252472849 9438.6843 + 21 -263.5433228173 0.832E-03 0.8044192672 0.0252305042 9678.1133 + 22 -263.5438060975 0.932E-03 0.8070339332 0.0253214127 9990.8675 + 23 -263.5440267541 0.910E-03 0.8084751189 0.0253550246 10050.7994 + 24 -263.5440633815 0.872E-03 0.8080005066 0.0253827748 10434.1344 + 25 -263.5440396825 0.836E-03 0.8079080713 0.0253792118 10604.9903 + 26 -263.5438921537 0.817E-03 0.8069528560 0.0253578472 10705.0417 + 27 -263.5438542854 0.787E-03 0.8070181419 0.0253401004 11139.9477 + 28 -263.5438576898 0.758E-03 0.8070698007 0.0253369237 11664.9342 + 29 -263.5438044155 0.733E-03 0.8069230249 0.0253225310 12043.8152 + 30 -263.5438326608 0.711E-03 0.8066288904 0.0253366846 12509.8762 + 31 -263.5436482407 0.712E-03 0.8056188287 0.0253052175 12801.0785 + 32 -263.5437994651 0.706E-03 0.8062742584 0.0253381975 13186.3779 + 33 -263.5438140579 0.684E-03 0.8059740282 0.0253511691 13333.8503 + 34 -263.5437558520 0.666E-03 0.8054712714 0.0253438977 13821.7682 + 35 -263.5436257793 0.651E-03 0.8044309644 0.0253309641 14059.3194 + 36 -263.5435596098 0.636E-03 0.8038287532 0.0253247489 14423.2253 + 37 -263.5436633395 0.627E-03 0.8043626314 0.0253464606 14587.5517 + 39 -263.5437323108 0.596E-03 0.8046022765 0.0253599597 14627.3314 + 40 -263.5437527262 0.572E-03 0.8044242421 0.0253711988 15086.2283 + 41 -263.5437149525 0.559E-03 0.8043011541 0.0253617771 15375.3824 + 42 -263.5435535285 0.569E-03 0.8033490908 0.0253324835 15751.9382 + 43 -263.5436100343 0.559E-03 0.8037368912 0.0253404867 16160.0704 + 45 -263.5436899972 0.529E-03 0.8045849421 0.0253412536 16476.3425 + 47 -263.5436176046 0.510E-03 0.8043138787 0.0253254154 16972.1348 + 48 -263.5437274910 0.511E-03 0.8049804640 0.0253434242 17097.8735 + 49 -263.5437648909 0.502E-03 0.8054697019 0.0253423415 17331.0550 + 50 -263.5438020938 0.489E-03 0.8057648711 0.0253472528 17652.3791 + 51 -263.5437790431 0.480E-03 0.8055647998 0.0253464243 17694.7253 + 52 -263.5438456278 0.475E-03 0.8061841607 0.0253522405 17887.1872 + 53 -263.5439912545 0.488E-03 0.8070753128 0.0253755255 18120.1383 + 54 -263.5439186664 0.485E-03 0.8064394294 0.0253675591 18229.7733 + 55 -263.5439777046 0.479E-03 0.8070492531 0.0253714110 18351.5485 + 56 -263.5439510361 0.486E-03 0.8071584111 0.0253574480 18560.6663 + 57 -263.5439089031 0.479E-03 0.8066596448 0.0253569840 18600.5864 + 58 -263.5438616243 0.473E-03 0.8066127175 0.0253438585 18723.6454 + 59 -263.5438182840 0.467E-03 0.8063222247 0.0253372611 18869.3846 + 60 -263.5438013236 0.459E-03 0.8063533318 0.0253302801 19033.8943 + 62 -263.5438596979 0.449E-03 0.8067137151 0.0253415100 19330.6584 + 63 -263.5438345274 0.442E-03 0.8067421364 0.0253322336 19526.1844 + 64 -263.5437990817 0.437E-03 0.8064940946 0.0253266103 19571.5005 + 65 -263.5437314426 0.429E-03 0.8059140043 0.0253212548 19578.3183 + 66 -263.5436798136 0.425E-03 0.8054523784 0.0253165675 19588.0534 + 67 -263.5436163287 0.424E-03 0.8051679041 0.0253034965 19861.7794 + 68 -263.5436621724 0.420E-03 0.8055304246 0.0253086136 20088.8004 + 69 -263.5436725546 0.414E-03 0.8055614496 0.0253111159 20251.7263 + 71 -263.5435421096 0.412E-03 0.8046177037 0.0252914762 20546.5723 + 72 -263.5434631666 0.414E-03 0.8041642196 0.0252768901 20649.7607 + 74 -263.5434741244 0.406E-03 0.8044579816 0.0252729454 20983.3464 + 75 -263.5435349618 0.403E-03 0.8049311092 0.0252786635 21076.7613 + 76 -263.5435189579 0.398E-03 0.8048219685 0.0252759494 21281.3540 + 77 -263.5434508582 0.398E-03 0.8044511396 0.0252640480 21534.2574 + 78 -263.5433995358 0.397E-03 0.8041188821 0.0252552613 21814.2382 + 80 -263.5435778939 0.409E-03 0.8052205365 0.0252850894 21937.1033 + 81 -263.5435917289 0.404E-03 0.8053335758 0.0252867735 22122.1877 + 82 -263.5435680142 0.400E-03 0.8051764461 0.0252831691 22252.2984 + 84 -263.5435762944 0.390E-03 0.8052554333 0.0252828351 22485.0695 + 85 -263.5435187654 0.395E-03 0.8048453966 0.0252762347 22492.7015 + 86 -263.5435707970 0.394E-03 0.8051857381 0.0252833901 22769.6016 + 87 -263.5436236572 0.393E-03 0.8054754976 0.0252922852 22906.7903 + 88 -263.5435869158 0.390E-03 0.8052470591 0.0252864056 23011.8294 + 89 -263.5435919722 0.386E-03 0.8053317819 0.0252855930 23149.0614 + 90 -263.5435753203 0.382E-03 0.8052782107 0.0252810708 23185.6726 + 91 -263.5435922657 0.378E-03 0.8054366617 0.0252816168 23410.8599 + 92 -263.5435375592 0.378E-03 0.8050637198 0.0252731653 23471.8293 + 93 -263.5435440556 0.374E-03 0.8050947849 0.0252743530 23781.2474 + 95 -263.5434902581 0.369E-03 0.8047330130 0.0252668487 23913.4968 + 96 -263.5435017858 0.365E-03 0.8048498187 0.0252674557 24069.0494 + 97 -263.5435403196 0.361E-03 0.8053077555 0.0252668688 24216.3973 + 98 -263.5435046737 0.359E-03 0.8051631739 0.0252589281 24310.7424 + 100 -263.5434353179 0.367E-03 0.8045917588 0.0252513395 24346.9107 + 101 -263.5434156254 0.364E-03 0.8045266109 0.0252468285 24587.5692 + 103 -263.5434149390 0.359E-03 0.8046175421 0.0252448447 24790.2523 + 104 -263.5434545558 0.358E-03 0.8048506849 0.0252516843 25064.1464 + 105 -263.5434041860 0.358E-03 0.8045227476 0.0252433810 25289.0327 + 107 -263.5433407592 0.354E-03 0.8040721619 0.0252346145 25415.0693 + 110 -263.5434327480 0.345E-03 0.8046026582 0.0252518347 25762.9567 + 112 -263.5434276161 0.340E-03 0.8046233904 0.0252487090 25874.0311 + 113 -263.5434482474 0.338E-03 0.8046893940 0.0252537106 26079.4004 + 114 -263.5434771411 0.336E-03 0.8049615046 0.0252557548 26289.4346 + 115 -263.5434454681 0.334E-03 0.8047204022 0.0252513115 26407.5964 + 118 -263.5435269730 0.339E-03 0.8053914345 0.0252607213 26483.0351 + 120 -263.5434743504 0.336E-03 0.8049853780 0.0252552094 26808.2187 + 122 -263.5434348449 0.330E-03 0.8046018773 0.0252528260 27010.7235 + 123 -263.5434200190 0.328E-03 0.8044606240 0.0252516979 27230.1233 + 124 -263.5434057401 0.325E-03 0.8044477675 0.0252473995 27644.6302 + 125 -263.5434183639 0.323E-03 0.8045441689 0.0252489360 27772.4723 + 126 -263.5434138680 0.320E-03 0.8045725809 0.0252462249 27930.7195 + 127 -263.5433964498 0.318E-03 0.8044442280 0.0252439973 27969.1045 + 128 -263.5434218343 0.317E-03 0.8046644064 0.0252465788 28207.7660 + 129 -263.5434117085 0.315E-03 0.8046621210 0.0252431653 28260.6964 + 131 -263.5433972870 0.311E-03 0.8046459732 0.0252391852 28388.8133 + 132 -263.5434057008 0.308E-03 0.8046711358 0.0252411175 28393.8997 + 133 -263.5434230222 0.306E-03 0.8047501135 0.0252452163 28560.8428 + 135 -263.5433933797 0.301E-03 0.8046112270 0.0252380910 28606.0324 + 136 -263.5434093437 0.299E-03 0.8046942012 0.0252410227 28700.2765 + 137 -263.5434311630 0.298E-03 0.8048881980 0.0252429542 29013.8703 + 138 -263.5434456248 0.296E-03 0.8049127260 0.0252468235 29071.1978 + 139 -263.5434457046 0.294E-03 0.8049146476 0.0252463249 29398.3473 + 143 -263.5435196131 0.292E-03 0.8053688735 0.0252585186 29587.7147 + 144 -263.5435324860 0.291E-03 0.8054392530 0.0252606120 29631.1420 + 145 -263.5435154561 0.289E-03 0.8053485421 0.0252574439 29880.4199 + 146 -263.5435062478 0.287E-03 0.8053536426 0.0252541855 29943.7454 + 147 -263.5435028143 0.285E-03 0.8053372048 0.0252536698 30040.7214 + 149 -263.5434840406 0.283E-03 0.8052774729 0.0252491124 30292.4324 + 150 -263.5434891040 0.281E-03 0.8053480730 0.0252489791 30352.3755 + 152 -263.5434545515 0.279E-03 0.8052063511 0.0252412273 30585.4673 + 153 -263.5434242558 0.278E-03 0.8050278778 0.0252358905 30695.1034 + 154 -263.5434937831 0.276E-03 0.8054809590 0.0252472892 30950.5494 + 155 -263.5434930614 0.274E-03 0.8054163198 0.0252483200 31082.6020 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.060093 GB ] [ VIRT MEM : 23.439407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99682.958543 s ] [ CPU TIME: 6993178.976492 s ] <<<<< .. + +* Number of generators 20958302 + +.. >>>>> [ RES MEM : 19.060093 GB ] [ VIRT MEM : 23.439407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99683.004956 s ] [ CPU TIME: 6993179.022103 s ] <<<<< .. + +* Number of selectors 20958302 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8444865181936819 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.40474798 +# PT2 -0.13874508 0.00027405 +# rPT2 -0.13532827 0.00026730 +# +# E+PT2 -263.54349306 0.00027405 +# E+rPT2 -263.54007625 0.00026730 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 7.050711409047557E-003 + E = -263.404747982112 + Variance = 0.805416319812767 + PT norm = 0.158897199389599 + PT2 = -0.138745079303942 + rPT2 = -0.135328267894630 + E+PT2 = -263.543493061416 +/- 2.740508379643233E-004 + E+rPT2 = -263.540076250007 +/- 2.673019137171677E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293085054 + Ven = -1030.48939503674 + Vee = 295.705616209819 + Vecp = 0.000000000000000E+000 + T = 263.108737759759 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1375 -263.56370985 + -0.1390 -263.56747016 + -0.1402 -263.57876627 + -0.1410 -263.59212460 + -0.1455 -263.57455461 + -0.1528 -263.57764407 + -0.1698 -263.58051278 + =========== =================== + +* Number of unique beta determinants 3017976 +* Number of unique alpha determinants 3090743 + +.. >>>>> [ RES MEM : 25.306854 GB ] [ VIRT MEM : 34.838230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109376.406122 s ] [ CPU TIME: 7653283.363141 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 72 +* Memory(Gb) 64.75565910339355 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4047479825 0.007051 0.936E-03 + 2 -263.4091594874 0.008579 0.610E-04 + 3 -263.4092537451 0.008664 0.114E-04 + 4 -263.4092695878 0.008735 0.394E-06 + 5 -263.4092708910 0.008749 0.832E-07 + 6 -263.4092710593 0.008751 0.139E-07 + 7 -263.4092710996 0.008753 0.276E-08 + 8 -263.4092711080 0.008754 0.463E-09 + 9 -263.4092711096 0.008754 0.756E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 64.035820 GB ] [ VIRT MEM : 82.917397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197456.516641 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.973331 GB ] [ VIRT MEM : 34.477436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197460.459474 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -263.4092711095551 +* S^2 of state 1 0.8754128120280029E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.678288 GB ] [ VIRT MEM : 27.970764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197991.066283 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41918303 + +.. >>>>> [ RES MEM : 23.678288 GB ] [ VIRT MEM : 27.970764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197991.156685 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41918303 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4092711095551 + +.. >>>>> [ RES MEM : 31.178200 GB ] [ VIRT MEM : 35.475010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198023.916196 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41918303 + +.. >>>>> [ RES MEM : 31.178200 GB ] [ VIRT MEM : 35.475010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198024.002861 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41918303 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 43710907 +* Number of fragmented tasks 29901 +* Number of threads for PT2 72 +* Memory (Gb) 36.89279755506664 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5447170494 0.309E-02 0.7910655322 0.0245010832 4480.9555 + 4 -263.5451171072 0.212E-02 0.7887632952 0.0246878853 5409.2942 + 5 -263.5451789058 0.167E-02 0.7909338303 0.0246503708 6359.5466 + 6 -263.5440994698 0.176E-02 0.7845276675 0.0244740936 7380.4019 + 7 -263.5450016996 0.175E-02 0.7905960011 0.0246117886 8341.8731 + 8 -263.5445987324 0.156E-02 0.7890046924 0.0245149163 9196.6978 + 9 -263.5447654973 0.138E-02 0.7909324692 0.0245159872 10200.2149 + 10 -263.5444212556 0.128E-02 0.7893784824 0.0244423760 10393.3994 + 11 -263.5444180450 0.119E-02 0.7866076714 0.0245263502 10907.1271 + 12 -263.5445905136 0.110E-02 0.7877782589 0.0245479516 11659.8156 + 13 -263.5444221471 0.103E-02 0.7870129114 0.0245155978 12330.6212 + 14 -263.5444891315 0.951E-03 0.7878463178 0.0245168740 13174.7105 + 15 -263.5443774481 0.891E-03 0.7872286691 0.0244976261 13970.8609 + 16 -263.5444353841 0.835E-03 0.7879296703 0.0244945570 14203.1830 + 17 -263.5442487808 0.797E-03 0.7870035451 0.0244552422 14370.5524 + 18 -263.5441629905 0.756E-03 0.7866027650 0.0244399046 15139.3468 + 19 -263.5441696706 0.714E-03 0.7869673633 0.0244336373 16006.9203 + 20 -263.5440199634 0.712E-03 0.7861227417 0.0244103603 16871.8466 + 21 -263.5439922058 0.677E-03 0.7864038699 0.0243947901 17033.5838 diff --git a/pyridazine/cc-pvdz/slurm-490138.out b/pyridazine/cc-pvdz/slurm-490138.out index 247d61a..4dcd64a 100644 --- a/pyridazine/cc-pvdz/slurm-490138.out +++ b/pyridazine/cc-pvdz/slurm-490138.out @@ -1181,3 +1181,19587 @@ 8.01 % in 2726 seconds 8.04 % in 2737 seconds 8.07 % in 2747 seconds + 8.11 % in 2757 seconds + 8.14 % in 2767 seconds + 8.16 % in 2778 seconds + 8.18 % in 2788 seconds + 8.20 % in 2798 seconds + 8.23 % in 2808 seconds + 8.26 % in 2819 seconds + 8.30 % in 2829 seconds + 8.33 % in 2839 seconds + 8.35 % in 2849 seconds + 8.37 % in 2859 seconds + 8.39 % in 2869 seconds + 8.42 % in 2879 seconds + 8.45 % in 2889 seconds + 8.47 % in 2899 seconds + 8.50 % in 2909 seconds + 8.53 % in 2919 seconds + 8.57 % in 2929 seconds + 8.59 % in 2939 seconds + 8.63 % in 2949 seconds + 8.67 % in 2960 seconds + 8.70 % in 2973 seconds + 8.72 % in 2984 seconds + 8.75 % in 2994 seconds + 8.78 % in 3004 seconds + 8.81 % in 3014 seconds + 8.85 % in 3024 seconds + 8.86 % in 3034 seconds + 8.89 % in 3044 seconds + 8.92 % in 3054 seconds + 8.95 % in 3064 seconds + 8.99 % in 3076 seconds + 9.01 % in 3086 seconds + 9.03 % in 3097 seconds + 9.07 % in 3107 seconds + 9.10 % in 3117 seconds + 9.13 % in 3127 seconds + 9.16 % in 3137 seconds + 9.20 % in 3147 seconds + 9.22 % in 3157 seconds + 9.24 % in 3167 seconds + 9.27 % in 3178 seconds + 9.29 % in 3188 seconds + 9.31 % in 3198 seconds + 9.33 % in 3208 seconds + 9.37 % in 3218 seconds + 9.40 % in 3228 seconds + 9.43 % in 3240 seconds + 9.45 % in 3250 seconds + 9.46 % in 3260 seconds + 9.50 % in 3270 seconds + 9.52 % in 3280 seconds + 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seconds + 6.02 % in 55 seconds + 6.77 % in 66 seconds + 9.02 % in 78 seconds +11.28 % in 89 seconds +14.29 % in 100 seconds +16.54 % in 110 seconds +20.30 % in 120 seconds +24.06 % in 132 seconds +28.57 % in 142 seconds +33.08 % in 152 seconds +38.35 % in 162 seconds +42.86 % in 172 seconds +48.12 % in 182 seconds +53.38 % in 192 seconds +59.40 % in 203 seconds +66.17 % in 213 seconds +72.93 % in 223 seconds +78.20 % in 233 seconds +84.21 % in 243 seconds +90.23 % in 254 seconds +95.49 % in 264 seconds + 0.75 % in 5 seconds + 2.26 % in 15 seconds + 4.51 % in 32 seconds + 5.26 % in 43 seconds + 6.02 % in 54 seconds + 6.77 % in 65 seconds + 9.02 % in 77 seconds +11.28 % in 88 seconds +14.29 % in 99 seconds +16.54 % in 109 seconds +20.30 % in 119 seconds +24.06 % in 130 seconds +28.57 % in 141 seconds +33.83 % in 152 seconds +39.10 % in 163 seconds +44.36 % in 173 seconds +49.62 % in 185 seconds +54.89 % in 195 seconds +61.65 % in 205 seconds +67.67 % in 215 seconds +74.44 % in 225 seconds +80.45 % in 235 seconds +86.47 % in 245 seconds +91.73 % in 255 seconds +96.99 % in 265 seconds + 0.75 % in 5 seconds + 3.01 % in 18 seconds + 4.51 % in 32 seconds + 5.26 % in 43 seconds + 6.02 % in 54 seconds + 6.77 % in 65 seconds + 9.02 % in 76 seconds +11.28 % in 87 seconds +14.29 % in 98 seconds +16.54 % in 108 seconds +20.30 % in 118 seconds +24.06 % in 129 seconds +28.57 % in 139 seconds +33.83 % in 150 seconds +39.10 % in 160 seconds +44.36 % in 171 seconds +49.62 % in 182 seconds +54.89 % in 192 seconds +61.65 % in 202 seconds +67.67 % in 212 seconds +74.44 % in 223 seconds +80.45 % in 233 seconds +86.47 % in 243 seconds +91.73 % in 253 seconds +96.99 % in 263 seconds + 0.75 % in 5 seconds + 3.01 % in 17 seconds + 4.51 % in 31 seconds + 5.26 % in 42 seconds + 6.02 % in 53 seconds + 6.77 % in 65 seconds + 9.02 % in 76 seconds +11.28 % in 87 seconds +14.29 % in 98 seconds +16.54 % in 108 seconds +20.30 % in 118 seconds +24.06 % in 130 seconds +28.57 % in 140 seconds 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260 seconds + 0.75 % in 5 seconds + 2.26 % in 15 seconds + 4.51 % in 32 seconds + 5.26 % in 43 seconds + 6.02 % in 54 seconds + 6.77 % in 65 seconds + 9.02 % in 76 seconds +11.28 % in 87 seconds +14.29 % in 98 seconds +16.54 % in 108 seconds +20.30 % in 118 seconds +24.06 % in 129 seconds +28.57 % in 139 seconds +33.83 % in 151 seconds +39.10 % in 161 seconds +44.36 % in 171 seconds +49.62 % in 183 seconds +54.89 % in 193 seconds +61.65 % in 204 seconds +67.67 % in 214 seconds +74.44 % in 224 seconds +81.20 % in 235 seconds +87.22 % in 245 seconds +92.48 % in 255 seconds +97.74 % in 265 seconds + 0.75 % in 5 seconds + 2.26 % in 15 seconds + 4.51 % in 32 seconds + 5.26 % in 43 seconds + 6.02 % in 55 seconds + 6.77 % in 66 seconds + 9.02 % in 77 seconds +11.28 % in 88 seconds +14.29 % in 99 seconds +16.54 % in 109 seconds +20.30 % in 119 seconds +24.06 % in 130 seconds +28.57 % in 140 seconds +33.83 % in 152 seconds +39.10 % in 162 seconds +44.36 % in 172 seconds +49.62 % in 184 seconds 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in 1234 seconds + 1.58 % in 1244 seconds + 1.59 % in 1255 seconds + 1.60 % in 1265 seconds + 1.62 % in 1276 seconds + 1.63 % in 1286 seconds + 1.65 % in 1296 seconds + 1.66 % in 1306 seconds + 1.68 % in 1316 seconds + 1.69 % in 1326 seconds + 1.71 % in 1336 seconds + 1.73 % in 1347 seconds + 1.75 % in 1357 seconds + 1.76 % in 1368 seconds + 1.77 % in 1378 seconds + 1.79 % in 1388 seconds + 1.80 % in 1398 seconds + 1.80 % in 1408 seconds + 1.81 % in 1423 seconds + 1.83 % in 1433 seconds + 1.84 % in 1443 seconds + 1.85 % in 1453 seconds + 1.87 % in 1463 seconds + 1.89 % in 1473 seconds + 1.90 % in 1483 seconds + 1.91 % in 1493 seconds + 1.92 % in 1503 seconds + 1.93 % in 1513 seconds + 1.94 % in 1523 seconds + 1.96 % in 1533 seconds + 1.97 % in 1543 seconds + 1.98 % in 1553 seconds + 1.99 % in 1563 seconds + 2.01 % in 1573 seconds + 2.02 % in 1583 seconds + 2.04 % in 1594 seconds + 2.05 % in 1604 seconds + 2.07 % in 1614 seconds + 2.08 % in 1624 seconds + 2.10 % in 1634 seconds + 2.11 % in 1644 seconds + 2.12 % in 1655 seconds + 2.12 % in 1665 seconds + 2.14 % in 1675 seconds + 2.15 % in 1685 seconds + 2.17 % in 1696 seconds + 2.19 % in 1706 seconds + 2.20 % in 1716 seconds + 2.22 % in 1726 seconds + 2.23 % in 1737 seconds + 2.25 % in 1747 seconds + 2.26 % in 1757 seconds + 2.28 % in 1767 seconds + 2.28 % in 1777 seconds + 2.29 % in 1788 seconds + 2.31 % in 1798 seconds + 2.32 % in 1808 seconds + 2.34 % in 1818 seconds + 2.35 % in 1828 seconds + 2.36 % in 1839 seconds + 2.38 % in 1849 seconds + 2.40 % in 1859 seconds + 2.41 % in 1869 seconds + 2.44 % in 1880 seconds + 2.45 % in 1891 seconds + 2.46 % in 1901 seconds + 2.46 % in 1911 seconds + 2.47 % in 1921 seconds + 2.49 % in 1931 seconds + 2.51 % in 1941 seconds + 2.52 % in 1951 seconds + 2.53 % in 1962 seconds + 2.55 % in 1972 seconds + 2.56 % in 1982 seconds + 2.58 % in 1992 seconds + 2.60 % in 2002 seconds + 2.61 % in 2013 seconds + 2.62 % in 2023 seconds + 2.62 % in 2033 seconds + 2.64 % in 2043 seconds + 2.65 % 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in 2455 seconds + 3.21 % in 2465 seconds + 3.23 % in 2475 seconds + 3.24 % in 2485 seconds + 3.26 % in 2495 seconds + 3.27 % in 2505 seconds + 3.29 % in 2515 seconds + 3.29 % in 2529 seconds + 3.30 % in 2540 seconds + 3.31 % in 2550 seconds + 3.32 % in 2560 seconds + 3.33 % in 2570 seconds + 3.34 % in 2580 seconds + 3.35 % in 2590 seconds + 3.37 % in 2600 seconds + 3.39 % in 2610 seconds + 3.41 % in 2620 seconds + 3.42 % in 2630 seconds + 3.43 % in 2640 seconds + 3.46 % in 2650 seconds + 3.47 % in 2661 seconds + 3.48 % in 2676 seconds + 3.48 % in 2686 seconds + 3.50 % in 2697 seconds + 3.52 % in 2709 seconds + 3.53 % in 2719 seconds + 3.55 % in 2729 seconds + 3.56 % in 2739 seconds + 3.57 % in 2749 seconds + 3.57 % in 2760 seconds + 3.59 % in 2770 seconds + 3.60 % in 2780 seconds + 3.62 % in 2790 seconds + 3.63 % in 2803 seconds + 3.65 % in 2813 seconds + 3.66 % in 2823 seconds + 3.68 % in 2833 seconds + 3.70 % in 2843 seconds + 3.71 % in 2853 seconds + 3.72 % in 2863 seconds + 3.72 % 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in 3280 seconds + 4.28 % in 3290 seconds + 4.29 % in 3300 seconds + 4.30 % in 3310 seconds + 4.32 % in 3320 seconds + 4.33 % in 3330 seconds + 4.35 % in 3340 seconds + 4.37 % in 3350 seconds + 4.38 % in 3360 seconds + 4.40 % in 3370 seconds + 4.41 % in 3384 seconds + 4.41 % in 3394 seconds + 4.42 % in 3404 seconds + 4.44 % in 3414 seconds + 4.45 % in 3424 seconds + 4.47 % in 3434 seconds + 4.49 % in 3444 seconds + 4.51 % in 3454 seconds + 4.52 % in 3464 seconds + 4.55 % in 3474 seconds + 4.56 % in 3484 seconds + 4.58 % in 3494 seconds + 4.58 % in 3504 seconds + 4.60 % in 3517 seconds + 4.61 % in 3527 seconds + 4.63 % in 3537 seconds + 4.65 % in 3547 seconds + 4.66 % in 3557 seconds + 4.67 % in 3567 seconds + 4.68 % in 3577 seconds + 4.69 % in 3589 seconds + 4.70 % in 3599 seconds + 4.72 % in 3609 seconds + 4.73 % in 3619 seconds + 4.75 % in 3629 seconds + 4.76 % in 3639 seconds + 4.77 % in 3649 seconds + 4.79 % in 3659 seconds + 4.81 % in 3669 seconds + 4.83 % in 3679 seconds + 4.84 % 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24110 seconds +11.84 % in 24120 seconds +11.84 % in 24131 seconds +11.85 % in 24141 seconds +11.85 % in 24151 seconds +11.86 % in 24161 seconds +11.87 % in 24171 seconds +11.87 % in 24181 seconds +11.88 % in 24192 seconds +11.89 % in 24202 seconds +11.89 % in 24212 seconds +11.90 % in 24223 seconds +11.91 % in 24233 seconds +11.91 % in 24246 seconds +11.91 % in 24256 seconds +11.92 % in 24267 seconds +11.93 % in 24279 seconds +11.93 % in 24289 seconds +11.93 % in 24299 seconds +11.94 % in 24309 seconds +11.94 % in 24319 seconds +11.95 % in 24329 seconds +11.96 % in 24339 seconds +11.96 % in 24349 seconds +11.97 % in 24359 seconds +11.98 % in 24369 seconds +11.99 % in 24379 seconds +11.99 % in 24389 seconds +12.00 % in 24399 seconds +12.00 % in 24410 seconds +12.00 % in 24420 seconds +12.00 % in 24430 seconds +12.01 % in 24442 seconds +12.01 % in 24453 seconds +12.01 % in 24463 seconds +12.01 % in 24473 seconds +12.02 % in 24483 seconds +12.02 % in 24494 seconds +12.03 % in 24504 seconds +12.03 % in 24514 seconds +12.04 % in 24524 seconds +12.05 % in 24534 seconds +12.05 % in 24544 seconds +12.06 % in 24555 seconds +12.06 % in 24565 seconds +12.07 % in 24576 seconds +12.07 % in 24586 seconds +12.07 % in 24596 seconds +12.08 % in 24606 seconds +12.08 % in 24616 seconds +12.09 % in 24626 seconds +12.09 % in 24636 seconds +12.10 % in 24646 seconds +12.11 % in 24656 seconds +12.11 % in 24666 seconds +12.12 % in 24676 seconds +12.12 % in 24686 seconds +12.12 % in 24696 seconds +12.13 % in 24706 seconds +12.14 % in 24716 seconds +12.14 % in 24726 seconds +12.14 % in 24736 seconds +12.14 % in 24746 seconds +12.15 % in 24756 seconds +12.16 % in 24766 seconds +12.16 % in 24776 seconds +12.17 % in 24786 seconds +12.18 % in 24796 seconds +12.18 % in 24806 seconds +12.19 % in 24816 seconds +12.20 % in 24826 seconds +12.20 % in 24836 seconds +12.20 % in 24847 seconds +12.21 % in 24857 seconds +12.21 % in 24867 seconds +12.22 % in 24879 seconds +12.22 % in 24890 seconds +12.22 % in 24901 seconds +12.23 % in 24911 seconds +12.24 % in 24921 seconds +12.24 % in 24931 seconds +12.25 % in 24942 seconds +12.25 % in 24952 seconds +12.26 % in 24962 seconds +12.26 % in 24973 seconds +12.27 % in 24983 seconds +12.27 % in 24994 seconds +12.27 % in 25005 seconds +12.28 % in 25015 seconds +12.28 % in 25025 seconds +12.28 % in 25035 seconds +12.29 % in 25045 seconds +12.30 % in 25055 seconds +12.30 % in 25095 seconds +12.32 % in 25106 seconds +12.32 % in 25160 seconds + + unset COMMAND ++ qp run save_natorb ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' pyridazine +++ qp_run save_natorb pyridazine ++ unset COMMAND ++ qp set determinants n_det_max 1e8 ++ case $1 in ++ ezfio set determinants n_det_max 1e8 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e8 ++ _require_ezfio_file ++ [[ -z pyridazine ]] ++ [[ ! -d pyridazine ]] ++ _require_first_argument determinants n_det_max 1e8 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e8 ++ [[ -z n_det_max ]] ++ [[ -z 1e8 ]] ++ echo 1e8 ++ _ezfio_py set determinants n_det_max ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max ++ return 0 ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' pyridazine +++ qp_run fci pyridazine + 0.02 % in 1 seconds + 50.00 % in 0 seconds + 16.67 % in 0 seconds + 9.09 % in 1 seconds + 4.76 % in 0 seconds + 2.44 % in 1 seconds + 1.23 % in 1 seconds + 0.62 % in 1 seconds + 0.31 % in 1 seconds + 0.16 % in 1 seconds + 0.08 % in 0 seconds + 0.04 % in 1 seconds + 0.02 % in 1 seconds + 0.01 % in 1 seconds +10.26 % in 11 seconds + 0.00 % in 0 seconds + 4.80 % in 10 seconds + 0.00 % in 0 seconds + 2.23 % in 10 seconds + 4.83 % in 20 seconds + 7.50 % in 30 seconds + 0.00 % in 1 seconds + 0.99 % in 11 seconds + 2.26 % in 21 seconds + 3.55 % in 31 seconds + 4.80 % in 41 seconds + 6.07 % in 51 seconds + 7.37 % in 61 seconds + 8.60 % in 71 seconds + 9.83 % in 81 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 0.00 % in 1 seconds + 0.34 % in 11 seconds + 0.94 % in 21 seconds + 1.60 % in 31 seconds + 2.15 % in 41 seconds + 2.82 % in 51 seconds + 3.43 % in 61 seconds + 4.05 % in 71 seconds + 4.61 % in 81 seconds + 5.14 % in 91 seconds + 5.80 % in 101 seconds + 6.35 % in 111 seconds + 6.93 % in 121 seconds + 7.55 % in 131 seconds + 8.09 % in 141 seconds + 8.67 % in 151 seconds + 9.22 % in 161 seconds + 9.40 % in 171 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 0.00 % in 2 seconds + 0.13 % in 12 seconds + 0.36 % in 22 seconds + 0.68 % in 32 seconds + 0.99 % in 42 seconds + 1.34 % in 52 seconds + 1.64 % in 62 seconds + 1.99 % in 72 seconds + 2.26 % in 82 seconds + 2.57 % in 92 seconds + 2.88 % in 102 seconds + 3.14 % in 112 seconds + 3.49 % in 122 seconds + 3.80 % in 132 seconds + 4.02 % in 142 seconds + 4.22 % in 152 seconds + 4.54 % in 162 seconds + 4.90 % in 172 seconds + 5.18 % in 182 seconds + 5.44 % in 192 seconds + 5.78 % in 202 seconds + 5.97 % in 212 seconds + 6.20 % in 222 seconds + 6.57 % in 232 seconds + 6.84 % in 242 seconds + 7.11 % in 252 seconds + 7.40 % in 262 seconds + 7.61 % in 272 seconds + 7.90 % in 282 seconds + 8.14 % in 292 seconds + 8.41 % in 302 seconds + 8.63 % in 313 seconds + 8.95 % in 324 seconds + 9.26 % in 335 seconds + 9.49 % in 345 seconds + 9.76 % in 355 seconds + 9.89 % in 366 seconds + 9.94 % in 377 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 1 seconds +55.56 % in 11 seconds + 5.56 % in 1 seconds +55.56 % in 11 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 1 seconds +55.56 % in 11 seconds + 5.56 % in 1 seconds +55.56 % in 11 seconds + 5.56 % in 1 seconds +55.56 % in 11 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 1 seconds +55.56 % in 11 seconds + 5.56 % in 1 seconds +55.56 % in 11 seconds + 5.56 % in 1 seconds +55.56 % in 11 seconds + 0.00 % in 5 seconds + 0.02 % in 15 seconds + 0.12 % in 25 seconds + 0.24 % in 35 seconds + 0.45 % in 51 seconds + 0.69 % in 61 seconds + 0.84 % in 72 seconds + 0.98 % in 82 seconds + 1.14 % in 92 seconds + 1.36 % in 103 seconds + 1.51 % in 113 seconds + 1.68 % in 123 seconds + 1.81 % in 134 seconds + 2.03 % in 144 seconds + 2.16 % in 154 seconds + 2.33 % in 164 seconds + 2.47 % in 174 seconds + 2.65 % in 184 seconds + 2.81 % in 194 seconds + 2.94 % in 204 seconds + 3.09 % in 214 seconds + 3.21 % in 224 seconds + 3.40 % in 234 seconds + 3.56 % in 244 seconds + 3.70 % in 254 seconds + 3.81 % in 264 seconds + 3.95 % in 274 seconds + 4.08 % in 284 seconds + 4.23 % in 294 seconds + 4.37 % in 304 seconds + 4.57 % in 314 seconds + 4.74 % in 324 seconds + 4.91 % in 334 seconds + 5.01 % in 344 seconds + 5.16 % in 354 seconds + 5.30 % in 364 seconds + 5.43 % in 374 seconds + 5.52 % in 384 seconds + 5.61 % in 394 seconds + 5.75 % in 404 seconds + 5.91 % in 414 seconds + 6.06 % in 424 seconds + 6.23 % in 435 seconds + 6.36 % in 445 seconds + 6.46 % in 455 seconds + 6.65 % in 466 seconds + 6.75 % in 476 seconds + 6.91 % in 486 seconds + 7.07 % in 497 seconds + 7.18 % in 508 seconds + 7.26 % in 518 seconds + 7.40 % in 528 seconds + 7.54 % in 539 seconds + 7.66 % in 549 seconds + 7.79 % in 559 seconds + 7.89 % in 569 seconds + 8.00 % in 579 seconds + 8.14 % in 589 seconds + 8.31 % in 599 seconds + 8.38 % in 609 seconds + 8.53 % in 619 seconds + 8.65 % in 630 seconds + 8.82 % in 640 seconds + 8.93 % in 650 seconds + 9.05 % in 660 seconds + 9.17 % in 670 seconds + 9.27 % in 680 seconds + 9.36 % in 690 seconds + 9.50 % in 700 seconds + 9.62 % in 710 seconds + 9.78 % in 721 seconds + 9.88 % in 731 seconds + 9.98 % in 741 seconds +10.05 % in 751 seconds +10.21 % in 762 seconds +10.32 % in 772 seconds +10.48 % in 783 seconds +10.59 % in 794 seconds +10.69 % in 804 seconds +10.81 % in 814 seconds +10.93 % in 825 seconds +11.02 % in 835 seconds +11.09 % in 846 seconds +11.16 % in 858 seconds +11.22 % in 872 seconds +11.24 % in 885 seconds +11.25 % in 903 seconds + 2.94 % in 2 seconds +11.76 % in 13 seconds +41.18 % in 23 seconds +76.47 % in 33 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +41.18 % in 22 seconds +73.53 % in 32 seconds + 2.94 % in 2 seconds +11.76 % in 13 seconds +41.18 % in 23 seconds +76.47 % in 33 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +41.18 % in 22 seconds +73.53 % in 32 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +41.18 % in 22 seconds +73.53 % in 32 seconds + 2.94 % in 2 seconds +11.76 % in 13 seconds +41.18 % in 23 seconds +73.53 % in 33 seconds + 2.94 % in 2 seconds +11.76 % in 13 seconds +41.18 % in 23 seconds +76.47 % in 33 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +41.18 % in 22 seconds +73.53 % in 32 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +41.18 % in 22 seconds +73.53 % in 32 seconds + 2.94 % in 2 seconds +11.76 % in 13 seconds +41.18 % in 23 seconds +76.47 % in 33 seconds + 2.94 % in 2 seconds +11.76 % in 12 seconds +38.24 % in 22 seconds +73.53 % in 32 seconds + 0.00 % in 11 seconds + 0.01 % in 21 seconds + 0.03 % in 31 seconds + 0.06 % in 41 seconds + 0.13 % in 55 seconds + 0.26 % in 74 seconds + 0.42 % in 84 seconds + 0.48 % in 95 seconds + 0.49 % in 107 seconds + 0.69 % in 117 seconds + 0.77 % in 128 seconds + 0.78 % in 138 seconds + 0.87 % in 148 seconds + 1.03 % in 158 seconds + 1.08 % in 168 seconds + 1.10 % in 178 seconds + 1.27 % in 188 seconds + 1.38 % in 198 seconds + 1.42 % in 208 seconds + 1.45 % in 218 seconds + 1.58 % in 228 seconds + 1.68 % in 238 seconds + 1.73 % in 248 seconds + 1.83 % in 258 seconds + 1.96 % in 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in 1112 seconds + 7.72 % in 1122 seconds + 7.80 % in 1132 seconds + 7.88 % in 1142 seconds + 7.93 % in 1153 seconds + 8.00 % in 1164 seconds + 8.07 % in 1175 seconds + 8.14 % in 1185 seconds + 8.20 % in 1195 seconds + 8.28 % in 1205 seconds + 8.32 % in 1215 seconds + 8.35 % in 1225 seconds + 8.44 % in 1235 seconds + 8.47 % in 1246 seconds + 8.53 % in 1257 seconds + 8.59 % in 1267 seconds + 8.65 % in 1277 seconds + 8.71 % in 1288 seconds + 8.76 % in 1299 seconds + 8.82 % in 1309 seconds + 8.89 % in 1320 seconds + 8.97 % in 1331 seconds + 9.00 % in 1341 seconds + 9.08 % in 1351 seconds + 9.16 % in 1362 seconds + 9.20 % in 1372 seconds + 9.26 % in 1382 seconds + 9.30 % in 1392 seconds + 9.36 % in 1402 seconds + 9.42 % in 1412 seconds + 9.49 % in 1422 seconds + 9.52 % in 1432 seconds + 9.58 % in 1443 seconds + 9.64 % in 1453 seconds + 9.70 % in 1463 seconds + 9.75 % in 1475 seconds + 9.80 % in 1485 seconds + 9.86 % in 1495 seconds + 9.93 % in 1505 seconds + 9.97 % in 1516 seconds +10.07 % in 1529 seconds +10.11 % in 1540 seconds +10.13 % in 1550 seconds +10.16 % in 1566 seconds +10.19 % in 1576 seconds +10.20 % in 1599 seconds +10.23 % in 1614 seconds +10.24 % in 1632 seconds + 1.49 % in 3 seconds + 5.97 % in 17 seconds +10.45 % in 27 seconds +19.40 % in 37 seconds +32.84 % in 47 seconds +47.76 % in 57 seconds +62.69 % in 67 seconds +79.10 % in 77 seconds +94.03 % in 87 seconds + 1.49 % in 3 seconds + 5.97 % in 18 seconds +10.45 % in 28 seconds +20.90 % in 39 seconds +34.33 % in 49 seconds +49.25 % in 59 seconds +64.18 % in 69 seconds +80.60 % in 79 seconds +95.52 % in 89 seconds + 1.49 % in 3 seconds + 5.97 % in 18 seconds +10.45 % in 28 seconds +19.40 % in 38 seconds +32.84 % in 48 seconds +47.76 % in 58 seconds +62.69 % in 68 seconds +79.10 % in 78 seconds +94.03 % in 88 seconds + 1.49 % in 2 seconds + 5.97 % in 17 seconds +10.45 % in 27 seconds +19.40 % in 37 seconds +32.84 % in 47 seconds +47.76 % in 57 seconds +62.69 % in 67 seconds +79.10 % in 77 seconds +94.03 % in 87 seconds + 1.49 % in 3 seconds + 5.97 % in 17 seconds +10.45 % in 27 seconds +19.40 % in 37 seconds +32.84 % in 47 seconds +47.76 % in 57 seconds +62.69 % in 67 seconds +79.10 % in 77 seconds +95.52 % in 88 seconds + 1.49 % in 3 seconds + 5.97 % in 17 seconds +10.45 % in 27 seconds +19.40 % in 37 seconds +32.84 % in 47 seconds +47.76 % in 57 seconds +62.69 % in 67 seconds +79.10 % in 77 seconds +94.03 % in 87 seconds + 1.49 % in 3 seconds + 5.97 % in 18 seconds +10.45 % in 28 seconds +20.90 % in 39 seconds +34.33 % in 49 seconds +49.25 % in 59 seconds +64.18 % in 69 seconds +80.60 % in 79 seconds +95.52 % in 89 seconds + 1.49 % in 3 seconds + 5.97 % in 17 seconds +10.45 % in 27 seconds +19.40 % in 37 seconds +32.84 % in 48 seconds +49.25 % in 58 seconds +64.18 % in 68 seconds +80.60 % in 78 seconds +95.52 % in 89 seconds + 1.49 % in 3 seconds + 5.97 % in 17 seconds +10.45 % in 27 seconds +19.40 % in 37 seconds +32.84 % in 47 seconds +47.76 % in 57 seconds +64.18 % in 67 seconds 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61 seconds + 9.77 % in 71 seconds +12.78 % in 81 seconds +16.54 % in 92 seconds +21.05 % in 102 seconds +25.56 % in 112 seconds +31.58 % in 122 seconds +38.35 % in 132 seconds +44.36 % in 143 seconds +51.88 % in 155 seconds +58.65 % in 165 seconds +66.17 % in 176 seconds +73.68 % in 187 seconds +81.20 % in 198 seconds +87.97 % in 208 seconds +93.98 % in 218 seconds + 0.75 % in 5 seconds + 3.01 % in 18 seconds + 3.76 % in 29 seconds + 4.51 % in 39 seconds + 5.26 % in 50 seconds + 7.52 % in 62 seconds + 9.77 % in 72 seconds +12.78 % in 82 seconds +16.54 % in 93 seconds +21.05 % in 103 seconds +26.32 % in 113 seconds +33.08 % in 123 seconds +38.35 % in 133 seconds +44.36 % in 143 seconds +51.88 % in 155 seconds +58.65 % in 165 seconds +64.66 % in 175 seconds +72.18 % in 185 seconds +78.95 % in 195 seconds +85.71 % in 206 seconds +92.48 % in 217 seconds + 0.75 % in 5 seconds + 3.01 % in 18 seconds + 3.76 % in 28 seconds + 4.51 % in 38 seconds + 5.26 % in 49 seconds + 7.52 % in 61 seconds 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0.86 % in 17163 seconds + 0.87 % in 17173 seconds + 0.87 % in 17183 seconds + 0.87 % in 17193 seconds + 0.87 % in 17205 seconds + 0.87 % in 17216 seconds + 0.87 % in 17226 seconds + 0.87 % in 17236 seconds + 0.87 % in 17246 seconds + 0.87 % in 17256 seconds diff --git a/pyridine/cc-pvdz/pyridine.fc.out b/pyridine/cc-pvdz/pyridine.fc.out new file mode 100644 index 0000000..f7c5d3e --- /dev/null +++ b/pyridine/cc-pvdz/pyridine.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4, 5, 6) +Inactive +Active : (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) +Virtual +Deleted diff --git a/pyridine/cc-pvdz/pyridine.fci.out b/pyridine/cc-pvdz/pyridine.fci.out new file mode 100644 index 0000000..12f8d0b --- /dev/null +++ b/pyridine/cc-pvdz/pyridine.fci.out @@ -0,0 +1,4316 @@ +Date: 07/11/2020 16:36:44 +=============== +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 : pyridine + + +Task server running : tcp://172.28.1.106:41279 +* mo_num 109 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037713 s ] [ CPU TIME: 2.530523 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084659 s ] [ CPU TIME: 5.621472 s ] <<<<< .. + +* N_int 2 + MO map initialized: 17973010 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088295 s ] [ CPU TIME: 5.865708 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090063 s ] [ CPU TIME: 5.985276 s ] <<<<< .. + + AO map initialized : 22247785 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011486 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096950 s ] [ CPU TIME: 6.436818 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011524 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100436 s ] [ CPU TIME: 6.670958 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011562 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.105566 s ] [ CPU TIME: 6.992442 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011608 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109843 s ] [ CPU TIME: 7.257997 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011787 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.114649 s ] [ CPU TIME: 7.586707 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011787 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115879 s ] [ CPU TIME: 7.673079 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012741 GB ] [ VIRT MEM : 5.002686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.354415 s ] [ CPU TIME: 18.952512 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013420 GB ] [ VIRT MEM : 5.006592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.500895 s ] [ CPU TIME: 26.580844 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013443 GB ] [ VIRT MEM : 5.006592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.504205 s ] [ CPU TIME: 26.812298 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.013454 GB ] [ VIRT MEM : 5.006592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.507007 s ] [ CPU TIME: 27.009641 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.409999 +C 6.000000 0.000000 1.193268 -0.698884 +C 6.000000 0.000000 -1.193268 -0.698884 +C 6.000000 0.000000 1.139840 0.691474 +C 6.000000 0.000000 -1.139840 0.691474 +N 7.000000 0.000000 0.000000 1.390566 +H 1.000000 0.000000 0.000000 -2.490528 +H 1.000000 0.000000 2.147235 -1.204542 +H 1.000000 0.000000 -2.147235 -1.204542 +H 1.000000 0.000000 2.053520 1.271833 +H 1.000000 0.000000 -2.053520 1.271833 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 137.213602066040 MB + Number of AO integrals : 11653582 + cpu time : 420.697365000000 s + wall time : 6.82285118103027 s ( x 61.6600529364724 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.149376 GB ] [ VIRT MEM : 5.215931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.967910 s ] [ CPU TIME: 428.863924 s ] <<<<< .. + + Buffers : 44.88361 MB / core + 58.26087 % in 3.32944488525391 s 57.1494293212891 MB + 83.47826 % in 5.42799186706543 s 182.292957305908 MB + Molecular integrals provided: + Size of MO map 182.344837188721 MB + Number of MO integrals: 9535146 + cpu time : 384.275697000000 s + wall time : 6.46111798286438 s ( x 59.4751091094673 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.806847 GB ] [ VIRT MEM : 5.941025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.423552 s ] [ CPU TIME: 814.308869 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.806847 GB ] [ VIRT MEM : 5.941025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.457523 s ] [ CPU TIME: 816.715798 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.806847 GB ] [ VIRT MEM : 5.941025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.495175 s ] [ CPU TIME: 819.383038 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.806847 GB ] [ VIRT MEM : 5.941025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.495970 s ] [ CPU TIME: 819.440551 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.809822 GB ] [ VIRT MEM : 5.944012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.513930 s ] [ CPU TIME: 820.718097 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.809975 GB ] [ VIRT MEM : 5.944012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.543108 s ] [ CPU TIME: 822.764799 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.809975 GB ] [ VIRT MEM : 5.944012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.543919 s ] [ CPU TIME: 822.822863 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.810207 GB ] [ VIRT MEM : 5.946999 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.545029 s ] [ CPU TIME: 822.896319 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.817677 GB ] [ VIRT MEM : 5.958729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.547229 s ] [ CPU TIME: 823.043919 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.817677 GB ] [ VIRT MEM : 5.958729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.548015 s ] [ CPU TIME: 823.100308 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.817677 GB ] [ VIRT MEM : 5.958729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.569603 s ] [ CPU TIME: 824.630027 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.817677 GB ] [ VIRT MEM : 5.958729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.570399 s ] [ CPU TIME: 824.686845 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.975670 GB ] [ VIRT MEM : 7.853268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.322477 s ] [ CPU TIME: 869.412975 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.975670 GB ] [ VIRT MEM : 7.853268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.324687 s ] [ CPU TIME: 869.469165 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.978161 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.359203 s ] [ CPU TIME: 871.525194 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.978161 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.360332 s ] [ CPU TIME: 871.603699 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.979282 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.367623 s ] [ CPU TIME: 872.013426 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.979282 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.373700 s ] [ CPU TIME: 872.432110 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.979469 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.380378 s ] [ CPU TIME: 872.896583 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.979469 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.381189 s ] [ CPU TIME: 872.952511 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.979469 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.400533 s ] [ CPU TIME: 874.284285 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.979469 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.401368 s ] [ CPU TIME: 874.341697 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.979469 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.401727 s ] [ CPU TIME: 874.366659 s ] <<<<< .. + +* Nuclear repulsion energy 206.5219773518949 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.979469 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.417326 s ] [ CPU TIME: 875.446849 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.985004 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.424260 s ] [ CPU TIME: 875.930839 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.985004 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.425078 s ] [ CPU TIME: 875.988256 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.985004 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.438749 s ] [ CPU TIME: 876.942088 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.985882 GB ] [ VIRT MEM : 7.919487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.459159 s ] [ CPU TIME: 878.358628 s ] <<<<< .. + +* Energy of state 1 -246.7151847074167 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.986553 GB ] [ VIRT MEM : 7.924240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.507430 s ] [ CPU TIME: 881.691279 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.986553 GB ] [ VIRT MEM : 7.924240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.508310 s ] [ CPU TIME: 881.752664 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.986919 GB ] [ VIRT MEM : 7.931137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.509852 s ] [ CPU TIME: 881.860118 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.986919 GB ] [ VIRT MEM : 7.931137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.510285 s ] [ CPU TIME: 881.890222 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.986919 GB ] [ VIRT MEM : 7.931137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.510662 s ] [ CPU TIME: 881.916927 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7151847074167 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 103 + Active MOs: + 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 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.990524 GB ] [ VIRT MEM : 7.938873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.555947 s ] [ CPU TIME: 884.472538 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.990547 GB ] [ VIRT MEM : 7.938873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.348335 s ] [ CPU TIME: 897.973454 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.990738 GB ] [ VIRT MEM : 7.938873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.354413 s ] [ CPU TIME: 898.391462 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.990788 GB ] [ VIRT MEM : 7.938881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.584525 s ] [ CPU TIME: 914.647218 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4146988772138964E-11 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.71518471 +# PT2 -0.99332020 0.00000000 +# rPT2 -0.65794345 0.00000000 +# +# E+PT2 -247.70850490 0.00000000 +# E+rPT2 -247.37312816 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -246.715184707417 + Variance = 2.58524897922941 + PT norm = 0.713957216714610 + PT2 = -0.993320195479609 + rPT2 = -0.657943451315435 + E+PT2 = -247.708504902896 +/- 0.000000000000000E+000 + E+rPT2 = -247.373128158732 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.990788 GB ] [ VIRT MEM : 7.938881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.586962 s ] [ CPU TIME: 914.819579 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 = 206.521977351895 + Ven = -988.248494625866 + Vee = 288.527924595385 + Vecp = 0.000000000000000E+000 + T = 246.483407971169 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.991009 GB ] [ VIRT MEM : 7.938881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.619188 s ] [ CPU TIME: 917.087969 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.991009 GB ] [ VIRT MEM : 7.938881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.622478 s ] [ CPU TIME: 917.311822 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.991009 GB ] [ VIRT MEM : 7.938881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.625939 s ] [ CPU TIME: 917.546869 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.991245 GB ] [ VIRT MEM : 7.938881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.651690 s ] [ CPU TIME: 919.331055 s ] <<<<< .. + +* Energy of state 1 -246.7413166074906 +* S^2 of state 1 0.2934271202460425E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.991417 GB ] [ VIRT MEM : 7.938881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.704099 s ] [ CPU TIME: 922.994914 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.991417 GB ] [ VIRT MEM : 7.938881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.704489 s ] [ CPU TIME: 923.022738 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7413166074906 + +.. >>>>> [ RES MEM : 1.995441 GB ] [ VIRT MEM : 7.941868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.711654 s ] [ CPU TIME: 923.529635 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.995441 GB ] [ VIRT MEM : 7.941868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.712029 s ] [ CPU TIME: 923.556705 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6464452855288983E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -247.6688455048 0.00 2.5441397944 0.4179705138 0.5289 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.997940 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.258718 s ] [ CPU TIME: 939.515040 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.997940 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.259104 s ] [ CPU TIME: 939.542872 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3841479436394073E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.74131661 +# PT2 -0.92752890 0.00000000 +# rPT2 -0.65412425 0.00000000 +# +# E+PT2 -247.66884550 0.00000000 +# E+rPT2 -247.39544086 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 2.934271202460425E-002 + E = -246.741316607491 + Variance = 2.54413979436925 + PT norm = 0.646506391159979 + PT2 = -0.927528897267340 + rPT2 = -0.654124248870782 + E+PT2 = -247.668845504758 +/- 0.000000000000000E+000 + E+rPT2 = -247.395440856361 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.195608640722 + Vee = 288.438007441601 + Vecp = 0.000000000000000E+000 + T = 246.494307239735 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6579 -251.21699177 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.998081 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.303313 s ] [ CPU TIME: 942.621162 s ] <<<<< .. + +* Energy of state 1 -246.7528366686557 +* S^2 of state 1 0.1266419459822843E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 8 +* Number of unique alpha determinants 8 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.998253 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.360782 s ] [ CPU TIME: 946.671038 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.998253 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.361190 s ] [ CPU TIME: 946.699962 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7528366686557 + +.. >>>>> [ RES MEM : 1.998253 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.365713 s ] [ CPU TIME: 947.020314 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.998253 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.366109 s ] [ CPU TIME: 947.048802 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6518604978919029E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -247.6543131010 0.00 2.5237852555 0.3878842087 0.4868 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.998604 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.872257 s ] [ CPU TIME: 964.379371 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.998604 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.872654 s ] [ CPU TIME: 964.406302 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5479160595294261E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.75283667 +# PT2 -0.90147643 0.00000000 +# rPT2 -0.64953288 0.00000000 +# +# E+PT2 -247.65431310 0.00000000 +# E+rPT2 -247.40236955 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 1.266419459822843E-002 + E = -246.752836668656 + Variance = 2.52378525548532 + PT norm = 0.622803507322085 + PT2 = -0.901476432360446 + rPT2 = -0.649532883714849 + E+PT2 = -247.654313101016 +/- 0.000000000000000E+000 + E+rPT2 = -247.402369552371 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.173635757922 + Vee = 288.397194805287 + Vecp = 0.000000000000000E+000 + T = 246.501626932084 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6541 -248.38256079 + -0.6579 -249.62077285 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.998646 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.915649 s ] [ CPU TIME: 967.253283 s ] <<<<< .. + +* Energy of state 1 -246.7646293130861 +* S^2 of state 1 0.1729445489996534E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.998741 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.250523 s ] [ CPU TIME: 982.515041 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.998741 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.250918 s ] [ CPU TIME: 982.543845 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7646293130861 + +.. >>>>> [ RES MEM : 1.998741 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.255366 s ] [ CPU TIME: 982.862633 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.998741 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.255756 s ] [ CPU TIME: 982.890941 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6626909226179123E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -247.6409207915 0.00 2.5003572800 0.3651157904 0.5235 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.998978 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.796672 s ] [ CPU TIME: 1004.228933 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.998978 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.797062 s ] [ CPU TIME: 1004.254751 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7151768614482379E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.76462931 +# PT2 -0.87629148 0.00000000 +# rPT2 -0.64191733 0.00000000 +# +# E+PT2 -247.64092079 0.00000000 +# E+rPT2 -247.40654664 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.729445489996534E-002 + E = -246.764629313086 + Variance = 2.50035728003271 + PT norm = 0.604248119883410 + PT2 = -0.876291478421710 + rPT2 = -0.641917326424076 + E+PT2 = -247.640920791508 +/- 0.000000000000000E+000 + E+rPT2 = -247.406546639510 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.144674550988 + Vee = 288.349346152954 + Vecp = 0.000000000000000E+000 + T = 246.508721733052 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6495 -247.75863441 + -0.6541 -247.96781671 + -0.6579 -248.61100327 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.999645 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.841019 s ] [ CPU TIME: 1007.209187 s ] <<<<< .. + +* Energy of state 1 -246.7747853891881 +* S^2 of state 1 0.5761519456264405E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 20 +* Number of unique alpha determinants 20 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.999706 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.895142 s ] [ CPU TIME: 1010.968429 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.999706 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.895540 s ] [ CPU TIME: 1010.996707 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7747853891881 + +.. >>>>> [ RES MEM : 1.999706 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.900022 s ] [ CPU TIME: 1011.313778 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.999706 GB ] [ VIRT MEM : 7.944138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.900380 s ] [ CPU TIME: 1011.339112 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6843517720699310E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -247.6319309022 0.00 2.4775110149 0.3505884931 0.6816 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.000034 GB ] [ VIRT MEM : 7.944279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.598874 s ] [ CPU TIME: 1045.874206 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 2.000034 GB ] [ VIRT MEM : 7.944279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.599269 s ] [ CPU TIME: 1045.900078 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8584943637567045E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.77478539 +# PT2 -0.85714551 0.00000000 +# rPT2 -0.63464595 0.00000000 +# +# E+PT2 -247.63193090 0.00000000 +# E+rPT2 -247.40943134 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 5.761519456264405E-003 + E = -246.774785389188 + Variance = 2.47751101486911 + PT norm = 0.592105136868621 + PT2 = -0.857145513027201 + rPT2 = -0.634645946861178 + E+PT2 = -247.631930902215 +/- 0.000000000000000E+000 + E+rPT2 = -247.409431336049 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.224723461563 + Vee = 288.382643398414 + Vecp = 0.000000000000000E+000 + T = 246.545317322066 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6419 -247.66120763 + -0.6495 -247.71104608 + -0.6541 -247.84066271 + -0.6579 -248.24418318 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.000916 GB ] [ VIRT MEM : 7.956161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.657237 s ] [ CPU TIME: 1049.800293 s ] <<<<< .. + +* Energy of state 1 -246.7845119938630 +* S^2 of state 1 0.8455887170089332E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 41 +* Number of unique alpha determinants 41 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.001080 GB ] [ VIRT MEM : 7.956161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.711101 s ] [ CPU TIME: 1053.500908 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 2.001080 GB ] [ VIRT MEM : 7.956161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.711509 s ] [ CPU TIME: 1053.529604 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7845119938630 + +.. >>>>> [ RES MEM : 2.001080 GB ] [ VIRT MEM : 7.956161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.715982 s ] [ CPU TIME: 1053.841460 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 2.001080 GB ] [ VIRT MEM : 7.956161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.716372 s ] [ CPU TIME: 1053.868798 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7276734709739685E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 70 -247.6105187074 0.877E-02 2.4531077756 0.3291823652 1.0002 + 78 -247.6229289040 0.00 2.4526815455 0.3377533111 1.2028 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.001614 GB ] [ VIRT MEM : 7.956161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.935838 s ] [ CPU TIME: 1125.686590 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 2.001614 GB ] [ VIRT MEM : 7.956161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.936234 s ] [ CPU TIME: 1125.713656 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9959924735490464E-01 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.78451199 +# PT2 -0.83841691 0.00000000 +# rPT2 -0.62673507 0.00000000 +# +# E+PT2 -247.62292890 0.00000000 +# E+rPT2 -247.41124706 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 8.455887170089332E-003 + E = -246.784511993863 + Variance = 2.45268154551090 + PT norm = 0.581165476515553 + PT2 = -0.838416910163567 + rPT2 = -0.626735066331625 + E+PT2 = -247.622928904027 +/- 0.000000000000000E+000 + E+rPT2 = -247.411247060195 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.266588808975 + Vee = 288.392568699783 + Vecp = 0.000000000000000E+000 + T = 246.567530763434 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6346 -247.55509679 + -0.6419 -247.60475219 + -0.6495 -247.65594150 + -0.6541 -247.75097854 + -0.6579 -248.03143500 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.002369 GB ] [ VIRT MEM : 7.956230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.986802 s ] [ CPU TIME: 1129.117142 s ] <<<<< .. + +* Energy of state 1 -246.7976975171078 +* S^2 of state 1 0.1314785020816151E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 68 +* Number of unique alpha determinants 68 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.002426 GB ] [ VIRT MEM : 7.956230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.045520 s ] [ CPU TIME: 1133.159299 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 2.002426 GB ] [ VIRT MEM : 7.956230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.045908 s ] [ CPU TIME: 1133.187294 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7976975171078 + +.. >>>>> [ RES MEM : 2.002426 GB ] [ VIRT MEM : 7.956230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.050644 s ] [ CPU TIME: 1133.522393 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 2.002426 GB ] [ VIRT MEM : 7.956230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.051025 s ] [ CPU TIME: 1133.549782 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8143168687820435E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -247.5345084568 0.962E-01 2.4092605276 0.2727966365 1.0240 + 156 -247.6130735867 0.00 2.4230179339 0.3217387926 1.7534 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.003193 GB ] [ VIRT MEM : 7.956230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.840791 s ] [ CPU TIME: 1247.968568 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 2.003193 GB ] [ VIRT MEM : 7.956230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.841180 s ] [ CPU TIME: 1247.994613 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1179749904193342 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.79769752 +# PT2 -0.81537607 0.00000000 +# rPT2 -0.61689653 0.00000000 +# +# E+PT2 -247.61307359 0.00000000 +# E+rPT2 -247.41459404 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.314785020816151E-002 + E = -246.797697517108 + Variance = 2.42301793393765 + PT norm = 0.567220232907006 + PT2 = -0.815376069626407 + rPT2 = -0.616896526136383 + E+PT2 = -247.613073586734 +/- 0.000000000000000E+000 + E+rPT2 = -247.414594043244 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.284102692175 + Vee = 288.381792256720 + Vecp = 0.000000000000000E+000 + T = 246.582635566452 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6267 -247.62445670 + -0.6346 -247.59510118 + -0.6419 -247.60742292 + -0.6495 -247.63735329 + -0.6541 -247.70268384 + -0.6579 -247.89908539 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.010990 GB ] [ VIRT MEM : 7.960300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.949410 s ] [ CPU TIME: 1255.544252 s ] <<<<< .. + +* Energy of state 1 -246.8176362987997 +* S^2 of state 1 0.2047172265513489E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 129 +* Number of unique alpha determinants 128 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.010990 GB ] [ VIRT MEM : 7.960300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.366418 s ] [ CPU TIME: 1272.475745 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 2.010990 GB ] [ VIRT MEM : 7.960300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.366802 s ] [ CPU TIME: 1272.503339 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.8176362987997 + +.. >>>>> [ RES MEM : 2.010990 GB ] [ VIRT MEM : 7.960300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.371836 s ] [ CPU TIME: 1272.859228 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 2.010990 GB ] [ VIRT MEM : 7.960300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.372236 s ] [ CPU TIME: 1272.887595 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9876036643981933E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.4395141357 0.193 2.3633726106 0.2173195127 1.1907 + 211 -247.5977598172 0.343E-02 2.3726242033 0.2993409665 2.2202 + 313 -247.5997257126 0.00 2.3750463279 0.3001023268 3.0914 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.011063 GB ] [ VIRT MEM : 7.960300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.481500 s ] [ CPU TIME: 1481.730555 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 2.011063 GB ] [ VIRT MEM : 7.960300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.481879 s ] [ CPU TIME: 1481.756101 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1455254551519939 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.81763630 +# PT2 -0.78208941 0.00000000 +# rPT2 -0.60155989 0.00000000 +# +# E+PT2 -247.59972571 0.00000000 +# E+rPT2 -247.41919619 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.047172265513489E-002 + E = -246.817636298800 + Variance = 2.37504632790240 + PT norm = 0.547815960699233 + PT2 = -0.782089413811854 + rPT2 = -0.601559890857788 + E+PT2 = -247.599725712612 +/- 0.000000000000000E+000 + E+rPT2 = -247.419196189658 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.275321351079 + Vee = 288.342864556191 + Vecp = 0.000000000000000E+000 + T = 246.592843144193 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6169 -247.59970949 + -0.6267 -247.60837862 + -0.6346 -247.59992998 + -0.6419 -247.60503283 + -0.6495 -247.62248909 + -0.6541 -247.66477901 + -0.6579 -247.79509753 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.022537 GB ] [ VIRT MEM : 8.097187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.725438 s ] [ CPU TIME: 1498.882249 s ] <<<<< .. + +* Energy of state 1 -246.8439921455791 +* S^2 of state 1 0.2733517344770450E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 206 +* Number of unique alpha determinants 207 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.022537 GB ] [ VIRT MEM : 8.097187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.918112 s ] [ CPU TIME: 1512.003899 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 2.022537 GB ] [ VIRT MEM : 8.097187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.918499 s ] [ CPU TIME: 1512.031912 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.8439921455791 + +.. >>>>> [ RES MEM : 2.022537 GB ] [ VIRT MEM : 8.097187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.923536 s ] [ CPU TIME: 1512.393194 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 2.022537 GB ] [ VIRT MEM : 8.097187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.923881 s ] [ CPU TIME: 1512.419198 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1334177255630493E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.4330157810 0.180 2.2054519459 0.2002622622 1.7480 + 224 -247.5829472857 0.385E-02 2.3082380259 0.2738870456 2.7812 + 355 -247.5830093985 0.304E-02 2.3118314011 0.2734261939 3.8128 + 495 -247.5846677120 0.244E-02 2.3139454274 0.2742706153 4.8139 + 626 -247.5855463362 0.211E-02 2.3177786122 0.2744047034 5.8561 + 630 -247.5867746420 0.00 2.3183925584 0.2752045111 5.9419 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.020012 GB ] [ VIRT MEM : 8.093277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.894916 s ] [ CPU TIME: 1924.433653 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 2.020012 GB ] [ VIRT MEM : 8.093277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.895307 s ] [ CPU TIME: 1924.458091 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1810902826360528 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.84399215 +# PT2 -0.74278250 0.00000000 +# rPT2 -0.58248108 0.00000000 +# +# E+PT2 -247.58677464 0.00000000 +# E+rPT2 -247.42647322 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.733517344770450E-002 + E = -246.843992145579 + Variance = 2.31839255835625 + PT norm = 0.524599381558168 + PT2 = -0.742782496462041 + rPT2 = -0.582481076547582 + E+PT2 = -247.586774642041 +/- 0.000000000000000E+000 + E+rPT2 = -247.426473222127 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.354173068291 + Vee = 288.357352290535 + Vecp = 0.000000000000000E+000 + T = 246.630851280282 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6016 -247.64864288 + -0.6169 -247.62816871 + -0.6267 -247.62482921 + -0.6346 -247.61712546 + -0.6419 -247.61699691 + -0.6495 -247.62531210 + -0.6541 -247.65109412 + =========== =================== + +* Number of unique alpha determinants 370 +* Number of unique beta determinants 371 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.020153 GB ] [ VIRT MEM : 8.093277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.941411 s ] [ CPU TIME: 1927.520444 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.020153 GB ] [ VIRT MEM : 8.093277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.942376 s ] [ CPU TIME: 1927.587768 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.020153 GB ] [ VIRT MEM : 8.093277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.943639 s ] [ CPU TIME: 1927.675311 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.020153 GB ] [ VIRT MEM : 8.093277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.944378 s ] [ CPU TIME: 1927.726702 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.020153 GB ] [ VIRT MEM : 8.093277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.944728 s ] [ CPU TIME: 1927.751332 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2918109297752380E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -246.8441035374 0.027505 0.188E-01 + 2 -246.8774942960 0.031096 0.184E-02 + 3 -246.8779159094 0.030315 0.565E-04 + 4 -246.8779702116 0.030678 0.191E-05 + 5 -246.8779727186 0.030630 0.846E-07 + 6 -246.8779728126 0.030613 0.431E-08 + 7 -246.8779728175 0.030612 0.118E-09 + 8 -246.8779728176 0.030612 0.199E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.021603 GB ] [ VIRT MEM : 8.126907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.031301 s ] [ CPU TIME: 1933.858546 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.021603 GB ] [ VIRT MEM : 8.126907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.032042 s ] [ CPU TIME: 1933.911593 s ] <<<<< .. + +* Energy of state 1 -246.8779728176204 +* S^2 of state 1 0.3061190242987220E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.021820 GB ] [ VIRT MEM : 8.126907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.273096 s ] [ CPU TIME: 1950.199583 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 2.021820 GB ] [ VIRT MEM : 8.126907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.273492 s ] [ CPU TIME: 1950.228177 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 54 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.8779728176204 + +.. >>>>> [ RES MEM : 2.021820 GB ] [ VIRT MEM : 8.126907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.284783 s ] [ CPU TIME: 1951.035820 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 2.021820 GB ] [ VIRT MEM : 8.126907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.285173 s ] [ CPU TIME: 1951.063592 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 54 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2027482390403747E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5721861585 0.394E-03 2.2446750118 0.2462028354 2.7440 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.019928 GB ] [ VIRT MEM : 8.123844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.666045 s ] [ CPU TIME: 2177.349844 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 2.019928 GB ] [ VIRT MEM : 8.123844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.666449 s ] [ CPU TIME: 2177.375924 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 54 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2261224026021598 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.87797282 +# PT2 -0.69429693 0.00023009 +# rPT2 -0.55712336 0.00018463 +# +# E+PT2 -247.57226975 0.00023009 +# E+rPT2 -247.43509617 0.00018463 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.061190242987220E-002 + E = -246.877972817620 + Variance = 2.24493962628555 + PT norm = 0.496203187947611 + PT2 = -0.694296932632151 + rPT2 = -0.557123355146349 + E+PT2 = -247.572269750253 +/- 2.300880414181732E-004 + E+rPT2 = -247.435096172767 +/- 1.846291054865719E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.441290664276 + Vee = 288.360315504539 + Vecp = 0.000000000000000E+000 + T = 246.681024990222 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5825 -247.62454723 + -0.6016 -247.63404198 + -0.6169 -247.62854311 + -0.6267 -247.62671043 + -0.6346 -247.62213090 + -0.6419 -247.62140310 + -0.6495 -247.62585903 + =========== =================== + +* Number of unique alpha determinants 643 +* Number of unique beta determinants 643 + +.. >>>>> [ RES MEM : 2.020065 GB ] [ VIRT MEM : 8.123844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.722108 s ] [ CPU TIME: 2181.041917 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5419179797172546E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -246.8780040122 0.030623 0.215E-01 + 2 -246.9213946041 0.038168 0.179E-02 + 3 -246.9219041484 0.037347 0.601E-04 + 4 -246.9219668080 0.037905 0.173E-05 + 5 -246.9219693016 0.037896 0.927E-07 + 6 -246.9219694050 0.037883 0.457E-08 + 7 -246.9219694106 0.037882 0.160E-09 + 8 -246.9219694108 0.037882 0.324E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.023697 GB ] [ VIRT MEM : 8.125000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.783591 s ] [ CPU TIME: 2185.363942 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.023697 GB ] [ VIRT MEM : 8.125000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.783990 s ] [ CPU TIME: 2185.392683 s ] <<<<< .. + +* Energy of state 1 -246.9219694107895 +* S^2 of state 1 0.3788158436995692E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.023888 GB ] [ VIRT MEM : 8.125000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.894004 s ] [ CPU TIME: 2191.414260 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 2.023888 GB ] [ VIRT MEM : 8.125000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.894380 s ] [ CPU TIME: 2191.440961 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 70 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.9219694107895 + +.. >>>>> [ RES MEM : 2.023888 GB ] [ VIRT MEM : 8.125000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.903849 s ] [ CPU TIME: 2192.109335 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 2.023888 GB ] [ VIRT MEM : 8.125000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.904246 s ] [ CPU TIME: 2192.137502 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 70 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3413824439048767E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5565295391 0.113E-02 2.1428932875 0.2139055191 4.7552 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.038105 GB ] [ VIRT MEM : 8.152370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.439437 s ] [ CPU TIME: 2560.275557 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 2.038105 GB ] [ VIRT MEM : 8.152370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.439857 s ] [ CPU TIME: 2560.303211 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 70 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2835324957898401 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.92196941 +# PT2 -0.63425928 0.00049763 +# rPT2 -0.52253101 0.00040997 +# +# E+PT2 -247.55622869 0.00049763 +# E+rPT2 -247.44450042 0.00040997 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 3.788158436995692E-002 + E = -246.921969410790 + Variance = 2.14145851672983 + PT norm = 0.462408186389739 + PT2 = -0.634259281440081 + rPT2 = -0.522531006273407 + E+PT2 = -247.556228692230 +/- 4.976268860074329E-004 + E+rPT2 = -247.444500417063 +/- 4.099671618581287E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.451889151435 + Vee = 288.295356239548 + Vecp = 0.000000000000000E+000 + T = 246.712586149202 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5571 -247.58655522 + -0.5825 -247.60102037 + -0.6016 -247.61177193 + -0.6169 -247.61365108 + -0.6267 -247.61489720 + -0.6346 -247.61367267 + -0.6419 -247.61408929 + =========== =================== + +* Number of unique alpha determinants 1142 +* Number of unique beta determinants 1143 + +.. >>>>> [ RES MEM : 2.038372 GB ] [ VIRT MEM : 8.152370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.501994 s ] [ CPU TIME: 2564.424038 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1029133796691895E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -246.9220414714 0.037917 0.242E-01 + 2 -246.9766962228 0.042246 0.196E-02 + 3 -246.9773384235 0.041124 0.481E-04 + 4 -246.9774010504 0.041580 0.185E-05 + 5 -246.9774038908 0.041586 0.927E-07 + 6 -246.9774040275 0.041577 0.387E-08 + 7 -246.9774040325 0.041577 0.151E-09 + 8 -246.9774040328 0.041577 0.468E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.044338 GB ] [ VIRT MEM : 8.152370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.592330 s ] [ CPU TIME: 2570.757150 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.043087 GB ] [ VIRT MEM : 8.148464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.592944 s ] [ CPU TIME: 2570.801116 s ] <<<<< .. + +* Energy of state 1 -246.9774040327605 +* S^2 of state 1 0.4157716436472145E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.043087 GB ] [ VIRT MEM : 8.148464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.764228 s ] [ CPU TIME: 2579.289012 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.043087 GB ] [ VIRT MEM : 8.148464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.764623 s ] [ CPU TIME: 2579.317756 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 86 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.9774040327605 + +.. >>>>> [ RES MEM : 2.044144 GB ] [ VIRT MEM : 8.148464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.773334 s ] [ CPU TIME: 2579.941848 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.044144 GB ] [ VIRT MEM : 8.148464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.773721 s ] [ CPU TIME: 2579.969937 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 86 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6186460852622986E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5437482315 0.122E-02 2.0102006440 0.1803557222 8.7462 + 13 -247.5427240125 0.250E-03 2.0088533290 0.1799019507 9.9437 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.090721 GB ] [ VIRT MEM : 8.198269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.409498 s ] [ CPU TIME: 3331.365748 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.090721 GB ] [ VIRT MEM : 8.198269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.409896 s ] [ CPU TIME: 3331.394581 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 86 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3536531409221949 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.97740403 +# PT2 -0.56546314 0.00027298 +# rPT2 -0.47923973 0.00023135 +# +# E+PT2 -247.54286717 0.00027298 +# E+rPT2 -247.45664377 0.00023135 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.157716436472145E-002 + E = -246.977404032761 + Variance = 2.00979113664895 + PT norm = 0.424166315361447 + PT2 = -0.565463139934453 + rPT2 = -0.479239734405478 + E+PT2 = -247.542867172695 +/- 2.729752279934376E-004 + E+rPT2 = -247.456643767166 +/- 2.313511996166794E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.505685328623 + Vee = 288.239511609752 + Vecp = 0.000000000000000E+000 + T = 246.766792334216 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5225 -247.59107215 + -0.5571 -247.58925898 + -0.5825 -247.59535016 + -0.6016 -247.60205975 + -0.6169 -247.60462027 + -0.6267 -247.60639094 + -0.6346 -247.60644345 + =========== =================== + +* Number of unique alpha determinants 1881 +* Number of unique beta determinants 1879 + +.. >>>>> [ RES MEM : 2.091408 GB ] [ VIRT MEM : 8.198269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.564108 s ] [ CPU TIME: 3342.208774 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1926166564226151E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -246.9774262305 0.041585 0.268E-01 + 2 -247.0421799494 0.045835 0.180E-02 + 3 -247.0429222181 0.044386 0.575E-04 + 4 -247.0429978439 0.044769 0.209E-05 + 5 -247.0430006644 0.044778 0.145E-06 + 6 -247.0430008373 0.044778 0.596E-08 + 7 -247.0430008459 0.044778 0.252E-09 + 8 -247.0430008463 0.044779 0.776E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.104752 GB ] [ VIRT MEM : 8.207447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.750634 s ] [ CPU TIME: 3355.418520 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.102112 GB ] [ VIRT MEM : 8.202858 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.751483 s ] [ CPU TIME: 3355.479068 s ] <<<<< .. + +* Energy of state 1 -247.0430008462697 +* S^2 of state 1 0.4477850636868562E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.102543 GB ] [ VIRT MEM : 8.202858 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.195852 s ] [ CPU TIME: 3379.544229 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.102543 GB ] [ VIRT MEM : 8.202858 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.196278 s ] [ CPU TIME: 3379.574597 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -247.0430008462697 + +.. >>>>> [ RES MEM : 2.100658 GB ] [ VIRT MEM : 8.198952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.206211 s ] [ CPU TIME: 3380.276545 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.100658 GB ] [ VIRT MEM : 8.198952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.206618 s ] [ CPU TIME: 3380.306775 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 10774 +* Number of fragmented tasks 534 +* Number of threads for PT2 72 +* Memory (Gb) 0.1173535764217377 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5322967192 0.663E-03 1.8517060102 0.1451069271 8.5998 + 5 -247.5327685940 0.784E-03 1.8535900525 0.1452319666 9.8927 + 7 -247.5327107287 0.534E-03 1.8530771277 0.1452249285 11.0790 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.236588 GB ] [ VIRT MEM : 8.327564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.572817 s ] [ CPU TIME: 4188.067016 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.236588 GB ] [ VIRT MEM : 8.327564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.573236 s ] [ CPU TIME: 4188.096616 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4339485053376466 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.04300085 +# PT2 -0.48970988 0.00053379 +# rPT2 -0.42761022 0.00046610 +# +# E+PT2 -247.53271073 0.00053379 +# E+rPT2 -247.47061107 0.00046610 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.477850636868562E-002 + E = -247.043000846270 + Variance = 1.85307712773276 + PT norm = 0.381083886405452 + PT2 = -0.489709882395659 + rPT2 = -0.427610218934486 + E+PT2 = -247.532710728665 +/- 5.337877248369726E-004 + E+rPT2 = -247.470611065204 +/- 4.660985903847108E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.469498349660 + Vee = 288.121102202489 + Vecp = 0.000000000000000E+000 + T = 246.783417949006 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4792 -247.58629217 + -0.5225 -247.58824678 + -0.5571 -247.58818366 + -0.5825 -247.59165481 + -0.6016 -247.59601510 + -0.6169 -247.59825387 + -0.6267 -247.59991375 + =========== =================== + +* Number of unique alpha determinants 3122 +* Number of unique beta determinants 3122 + +.. >>>>> [ RES MEM : 2.237949 GB ] [ VIRT MEM : 8.323658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.676658 s ] [ CPU TIME: 4195.337690 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3650809451937675E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.0430088333 0.044784 0.272E-01 + 2 -247.1163693443 0.045709 0.170E-02 + 3 -247.1171925363 0.044315 0.550E-04 + 4 -247.1172718581 0.044667 0.142E-05 + 5 -247.1172742429 0.044690 0.768E-07 + 6 -247.1172743484 0.044687 0.241E-08 + 7 -247.1172743525 0.044688 0.770E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.256378 GB ] [ VIRT MEM : 8.346809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.039911 s ] [ CPU TIME: 4221.425809 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.249229 GB ] [ VIRT MEM : 8.332939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.041352 s ] [ CPU TIME: 4221.529760 s ] <<<<< .. + +* Energy of state 1 -247.1172743524857 +* S^2 of state 1 0.4468780397090014E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.254131 GB ] [ VIRT MEM : 8.332939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.580656 s ] [ CPU TIME: 4248.953166 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.254131 GB ] [ VIRT MEM : 8.332939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.581065 s ] [ CPU TIME: 4248.983766 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -247.1172743524857 + +.. >>>>> [ RES MEM : 2.254139 GB ] [ VIRT MEM : 8.329033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.593206 s ] [ CPU TIME: 4249.853939 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.254139 GB ] [ VIRT MEM : 8.329033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.593603 s ] [ CPU TIME: 4249.883858 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 22050 +* Number of fragmented tasks 785 +* Number of threads for PT2 72 +* Memory (Gb) 0.2282939016819000 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5266377758 0.821E-03 1.6633092228 0.1122267383 11.2814 + 6 -247.5273194476 0.601E-03 1.6676215066 0.1123553151 12.5557 + 9 -247.5274497527 0.631E-03 1.6676740570 0.1124210716 16.5086 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.472912 GB ] [ VIRT MEM : 8.520100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.271075 s ] [ CPU TIME: 5438.222451 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.472912 GB ] [ VIRT MEM : 8.520100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.271515 s ] [ CPU TIME: 5438.253667 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5215785700929023 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.11727435 +# PT2 -0.41029369 0.00057536 +# rPT2 -0.36881941 0.00051720 +# +# E+PT2 -247.52756804 0.00057536 +# E+rPT2 -247.48609377 0.00051720 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 4.468780397090014E-002 + E = -247.117274352486 + Variance = 1.66850930252821 + PT norm = 0.335337810894615 + PT2 = -0.410293691727212 + rPT2 = -0.368819414708293 + E+PT2 = -247.527568044213 +/- 5.753631290391435E-004 + E+rPT2 = -247.486093767194 +/- 5.172029128784062E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.431726560186 + Vee = 287.989484353329 + Vecp = 0.000000000000000E+000 + T = 246.802990502476 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4276 -247.58322326 + -0.4792 -247.58449387 + -0.5225 -247.58599192 + -0.5571 -247.58644945 + -0.5825 -247.58873410 + -0.6016 -247.59171210 + -0.6169 -247.59351154 + =========== =================== + +* Number of unique alpha determinants 5456 +* Number of unique beta determinants 5455 + +.. >>>>> [ RES MEM : 2.474773 GB ] [ VIRT MEM : 8.520100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.477821 s ] [ CPU TIME: 5452.936252 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7056373730301857E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.1172927230 0.044689 0.262E-01 + 2 -247.1962517441 0.041524 0.153E-02 + 3 -247.1971231620 0.040091 0.520E-04 + 4 -247.1972064516 0.040269 0.108E-05 + 5 -247.1972085771 0.040262 0.566E-07 + 6 -247.1972086653 0.040256 0.249E-08 + 7 -247.1972086694 0.040257 0.999E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.508999 GB ] [ VIRT MEM : 8.564106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.524375 s ] [ CPU TIME: 5528.100195 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.494415 GB ] [ VIRT MEM : 8.536266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.526735 s ] [ CPU TIME: 5528.270060 s ] <<<<< .. + +* Energy of state 1 -247.1972086693544 +* S^2 of state 1 0.4025666743845810E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.481857 GB ] [ VIRT MEM : 8.521538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.316979 s ] [ CPU TIME: 5565.973234 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.481857 GB ] [ VIRT MEM : 8.521538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.317483 s ] [ CPU TIME: 5566.009618 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -247.1972086693544 + +.. >>>>> [ RES MEM : 2.482464 GB ] [ VIRT MEM : 8.521538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.331617 s ] [ CPU TIME: 5567.024236 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.482464 GB ] [ VIRT MEM : 8.521538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.332067 s ] [ CPU TIME: 5567.057720 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 58898 +* Number of fragmented tasks 14464 +* Number of threads for PT2 72 +* Memory (Gb) 0.4501745522022247 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5282086911 0.159E-02 1.4573022243 0.0831837773 13.8629 + 5 -247.5285832360 0.191E-02 1.4575900350 0.0833736776 16.4778 + 6 -247.5282741551 0.157E-02 1.4570163123 0.0832596319 18.0830 + 10 -247.5279758754 0.914E-03 1.4572409725 0.0831433637 19.8548 + 11 -247.5280945924 0.833E-03 1.4569176914 0.0832243855 21.8138 + 12 -247.5279897896 0.767E-03 1.4571273694 0.0831807352 23.9751 + 13 -247.5279481222 0.705E-03 1.4567709073 0.0831836065 28.5178 + 19 -247.5275915463 0.586E-03 1.4542416318 0.0831245412 30.8508 + 20 -247.5275183388 0.560E-03 1.4542832524 0.0830923802 32.9113 + 22 -247.5274280476 0.517E-03 1.4539578764 0.0830596256 35.2627 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.728676 GB ] [ VIRT MEM : 8.716103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.817002 s ] [ CPU TIME: 8094.991878 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.728676 GB ] [ VIRT MEM : 8.716103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.817506 s ] [ CPU TIME: 8095.027587 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6125459343254260 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.19720867 +# PT2 -0.33021938 0.00051699 +# rPT2 -0.30489492 0.00047734 +# +# E+PT2 -247.52742805 0.00051699 +# E+rPT2 -247.50210359 0.00047734 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 4.025666743845810E-002 + E = -247.197208669354 + Variance = 1.45395787637922 + PT norm = 0.288200669060618 + PT2 = -0.330219378206661 + rPT2 = -0.304894920267568 + E+PT2 = -247.527428047561 +/- 5.169911753425141E-004 + E+rPT2 = -247.502103589622 +/- 4.773432257099224E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.411934980696 + Vee = 287.852398819483 + Vecp = 0.000000000000000E+000 + T = 246.840350139964 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3688 -247.57846420 + -0.4276 -247.58044779 + -0.4792 -247.58191635 + -0.5225 -247.58331915 + -0.5571 -247.58403978 + -0.5825 -247.58574513 + -0.6016 -247.58791562 + =========== =================== + +* Number of unique alpha determinants 9898 +* Number of unique beta determinants 9897 + +.. >>>>> [ RES MEM : 2.732597 GB ] [ VIRT MEM : 8.716103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.347497 s ] [ CPU TIME: 8132.828271 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1380073837935925 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.1972105466 0.040257 0.232E-01 + 2 -247.2751841294 0.030834 0.117E-02 + 3 -247.2759713788 0.029658 0.492E-04 + 4 -247.2760540440 0.029647 0.140E-05 + 5 -247.2760567015 0.029620 0.110E-06 + 6 -247.2760568836 0.029611 0.633E-08 + 7 -247.2760568948 0.029612 0.226E-09 + 8 -247.2760568953 0.029612 0.714E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.803810 GB ] [ VIRT MEM : 8.829491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.016218 s ] [ CPU TIME: 8396.320937 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.770847 GB ] [ VIRT MEM : 8.773819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.020903 s ] [ CPU TIME: 8396.658900 s ] <<<<< .. + +* Energy of state 1 -247.2760568952814 +* S^2 of state 1 0.2961221434102368E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.737961 GB ] [ VIRT MEM : 8.736706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.206127 s ] [ CPU TIME: 8445.051964 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.737961 GB ] [ VIRT MEM : 8.736706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.206732 s ] [ CPU TIME: 8445.095699 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -247.2760568952814 + +.. >>>>> [ RES MEM : 2.747505 GB ] [ VIRT MEM : 8.746494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.234003 s ] [ CPU TIME: 8447.053442 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.747505 GB ] [ VIRT MEM : 8.746494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.234589 s ] [ CPU TIME: 8447.095742 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 140016 +* Number of fragmented tasks 24263 +* Number of threads for PT2 72 +* Memory (Gb) 0.8939358532428742 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5326545373 0.250E-02 1.2346002847 0.0588237254 18.2118 + 5 -247.5319651986 0.167E-02 1.2318261973 0.0585897315 20.1012 + 6 -247.5326325897 0.152E-02 1.2363498831 0.0587005434 24.1031 + 8 -247.5323528204 0.114E-02 1.2353570890 0.0585958034 33.7851 + 12 -247.5327743079 0.726E-03 1.2379464393 0.0586734490 35.4030 + 13 -247.5330918695 0.742E-03 1.2399924460 0.0587260753 36.8571 + 14 -247.5331654033 0.690E-03 1.2395455253 0.0587751063 44.3852 + 18 -247.5329042151 0.572E-03 1.2365220651 0.0587765069 45.4621 + 19 -247.5328655017 0.542E-03 1.2367589263 0.0587603539 49.1852 + 21 -247.5328500140 0.417E-03 1.2370471141 0.0587353439 50.6961 + 22 -247.5326095998 0.466E-03 1.2353112652 0.0587001128 52.1997 + 23 -247.5325336335 0.452E-03 1.2345745968 0.0586935122 54.2251 + 24 -247.5325411857 0.432E-03 1.2342816505 0.0587050294 55.9237 + 25 -247.5325785370 0.416E-03 1.2347634184 0.0587078132 57.4909 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.480679 GB ] [ VIRT MEM : 9.373299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.121588 s ] [ CPU TIME: 12568.636542 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 3.480679 GB ] [ VIRT MEM : 9.373299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.122185 s ] [ CPU TIME: 12568.677504 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6983239056055770 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.27605690 +# PT2 -0.25652164 0.00041613 +# rPT2 -0.24229692 0.00039306 +# +# E+PT2 -247.53257854 0.00041613 +# E+rPT2 -247.51835381 0.00039306 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 2.961221434102368E-002 + E = -247.276056895281 + Variance = 1.23476341841212 + PT norm = 0.242296952562487 + PT2 = -0.256521641716478 + rPT2 = -0.242296919426733 + E+PT2 = -247.532578536998 +/- 4.161335357582759E-004 + E+rPT2 = -247.518353814708 +/- 3.930579623212655E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.489048018093 + Vee = 287.777536701078 + Vecp = 0.000000000000000E+000 + T = 246.913477069839 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3049 -247.58125326 + -0.3688 -247.58003211 + -0.4276 -247.58057064 + -0.4792 -247.58137801 + -0.5225 -247.58232109 + -0.5571 -247.58291005 + -0.5825 -247.58413400 + =========== =================== + +* Number of unique beta determinants 19770 +* Number of unique alpha determinants 19771 + +.. >>>>> [ RES MEM : 3.472012 GB ] [ VIRT MEM : 9.359840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.065942 s ] [ CPU TIME: 12707.904675 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2758163362741470 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.2760570982 0.029612 0.181E-01 + 2 -247.3438651852 0.017137 0.749E-03 + 3 -247.3444712768 0.016491 0.438E-04 + 4 -247.3445440012 0.016428 0.122E-05 + 5 -247.3445463014 0.016399 0.895E-07 + 6 -247.3445464622 0.016391 0.416E-08 + 7 -247.3445464708 0.016390 0.151E-09 + 8 -247.3445464711 0.016390 0.530E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.611076 GB ] [ VIRT MEM : 9.563953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.129317 s ] [ CPU TIME: 13777.394531 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.545258 GB ] [ VIRT MEM : 9.453106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.138617 s ] [ CPU TIME: 13778.063783 s ] <<<<< .. + +* Energy of state 1 -247.3445464710955 +* S^2 of state 1 0.1639012094937070E-01 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.476700 GB ] [ VIRT MEM : 9.379372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202.258199 s ] [ CPU TIME: 13840.140186 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.476700 GB ] [ VIRT MEM : 9.379372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202.258984 s ] [ CPU TIME: 13840.197755 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -247.3445464710955 + +.. >>>>> [ RES MEM : 3.493099 GB ] [ VIRT MEM : 9.396900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202.310858 s ] [ CPU TIME: 13843.922677 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.493099 GB ] [ VIRT MEM : 9.396900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202.311624 s ] [ CPU TIME: 13843.978025 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 302333 +* Number of fragmented tasks 37268 +* Number of threads for PT2 72 +* Memory (Gb) 1.781458455324173 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5408599822 0.230E-02 1.0386790578 0.0406663498 28.3715 + 4 -247.5412650563 0.166E-02 1.0404303675 0.0407611737 34.0447 + 5 -247.5412410633 0.126E-02 1.0397655831 0.0407405249 35.5476 + 6 -247.5408754125 0.108E-02 1.0372117346 0.0406922455 40.0748 + 7 -247.5410919474 0.934E-03 1.0380590221 0.0407248570 53.2450 + 8 -247.5410491610 0.805E-03 1.0380873934 0.0407041411 54.7590 + 9 -247.5408583581 0.758E-03 1.0360340378 0.0407284748 56.4600 + 11 -247.5409528258 0.648E-03 1.0356139864 0.0408018051 60.1359 + 12 -247.5412427467 0.660E-03 1.0374572528 0.0408480039 61.3950 + 13 -247.5412711574 0.607E-03 1.0390661592 0.0408158677 64.9969 + 14 -247.5410926956 0.590E-03 1.0377710320 0.0407881548 68.6974 + 15 -247.5416658788 0.801E-03 1.0403920129 0.0409083344 76.7107 + 18 -247.5415519932 0.680E-03 1.0394517068 0.0408867167 79.9095 + 19 -247.5415582164 0.643E-03 1.0400047209 0.0408720881 83.2140 + 20 -247.5415438302 0.610E-03 1.0400092612 0.0408694636 93.2268 + 23 -247.5413264959 0.579E-03 1.0387608905 0.0408329198 95.0699 + 24 -247.5413766203 0.557E-03 1.0393378073 0.0408339552 100.5040 + 25 -247.5413158020 0.537E-03 1.0392728144 0.0408098095 102.7680 + 26 -247.5411515531 0.542E-03 1.0378022461 0.0407931772 105.2416 + 27 -247.5413090633 0.545E-03 1.0381155080 0.0408436672 108.1429 + 28 -247.5413148357 0.525E-03 1.0376640472 0.0408620356 111.5149 + 29 -247.5413737651 0.510E-03 1.0379327715 0.0408772687 114.1601 + 30 -247.5413585219 0.493E-03 1.0381624121 0.0408571768 117.0901 + 31 -247.5414247927 0.481E-03 1.0388317612 0.0408631435 119.1226 + 32 -247.5413452986 0.472E-03 1.0383344980 0.0408450790 123.0461 + 33 -247.5413922681 0.460E-03 1.0383797549 0.0408674934 125.6429 + 34 -247.5413009997 0.456E-03 1.0374945825 0.0408663455 129.9622 + 35 -247.5413804633 0.438E-03 1.0377448029 0.0408902253 133.8113 + 36 -247.5412502578 0.445E-03 1.0370857239 0.0408617140 136.3951 + 37 -247.5412233424 0.434E-03 1.0368314077 0.0408602958 144.1629 + 39 -247.5413685388 0.423E-03 1.0377887230 0.0408867427 146.6076 + 40 -247.5413808847 0.413E-03 1.0375494163 0.0408993106 151.9969 + 41 -247.5414258928 0.405E-03 1.0380106661 0.0409008148 153.9579 + 42 -247.5413929459 0.397E-03 1.0379451572 0.0408913938 155.9989 + 43 -247.5414357092 0.390E-03 1.0382180755 0.0408971443 157.5870 + 44 -247.5414835536 0.384E-03 1.0383251340 0.0409140545 161.3893 + 46 -247.5414429704 0.368E-03 1.0382677705 0.0409044509 163.7584 + 47 -247.5412259880 0.379E-03 1.0372480719 0.0408530028 168.9049 + 48 -247.5412697603 0.373E-03 1.0377453435 0.0408510138 171.9886 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.215229 GB ] [ VIRT MEM : 9.900982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.263461 s ] [ CPU TIME: 26180.041055 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 4.215229 GB ] [ VIRT MEM : 9.900982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.264248 s ] [ CPU TIME: 26180.097175 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7690328059018423 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.34454647 +# PT2 -0.19674127 0.00036602 +# rPT2 -0.18901914 0.00035165 +# +# E+PT2 -247.54128774 0.00036602 +# E+rPT2 -247.53356561 0.00035165 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 1.639012094937070E-002 + E = -247.344546471096 + Variance = 1.03783354791193 + PT norm = 0.202122882696528 + PT2 = -0.196741265013930 + rPT2 = -0.189019141335228 + E+PT2 = -247.541287736109 +/- 3.660153708029739E-004 + E+rPT2 = -247.533565612431 +/- 3.516492134976101E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.574077097955 + Vee = 287.732252311064 + Vecp = 0.000000000000000E+000 + T = 246.975300963900 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2423 -247.58753410 + -0.3049 -247.58455393 + -0.3688 -247.58275462 + -0.4276 -247.58240656 + -0.4792 -247.58257970 + -0.5225 -247.58303224 + -0.5571 -247.58335401 + =========== =================== + +* Number of unique beta determinants 43233 +* Number of unique alpha determinants 43320 + +.. >>>>> [ RES MEM : 4.265526 GB ] [ VIRT MEM : 9.944454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 382.945851 s ] [ CPU TIME: 26731.359194 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5626688934862614 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.3445470971 0.016390 0.109E-01 + 2 -247.3893792537 0.005291 0.291E-03 + 3 -247.3897161705 0.005057 0.355E-04 + 4 -247.3897589663 0.005028 0.124E-05 + 5 -247.3897612195 0.005025 0.114E-06 + 6 -247.3897614202 0.005023 0.400E-08 + 7 -247.3897614291 0.005022 0.156E-09 + 8 -247.3897614295 0.005022 0.814E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.445210 GB ] [ VIRT MEM : 10.253162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 442.722483 s ] [ CPU TIME: 30986.850048 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.166916 GB ] [ VIRT MEM : 9.885475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 442.790421 s ] [ CPU TIME: 30991.729978 s ] <<<<< .. + +* Energy of state 1 -247.3897614294795 +* S^2 of state 1 0.5022445090161416E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.169975 GB ] [ VIRT MEM : 9.885475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 446.911878 s ] [ CPU TIME: 31086.027401 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 4.169975 GB ] [ VIRT MEM : 9.885475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 446.913086 s ] [ CPU TIME: 31086.112437 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -247.3897614294795 + +.. >>>>> [ RES MEM : 4.208996 GB ] [ VIRT MEM : 9.925522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 447.025365 s ] [ CPU TIME: 31094.169778 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 4.208996 GB ] [ VIRT MEM : 9.925522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 447.026470 s ] [ CPU TIME: 31094.249754 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 591320 +* Number of fragmented tasks 49264 +* Number of threads for PT2 72 +* Memory (Gb) 3.556503659486771 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5482624747 0.362E-03 0.8871492367 0.0307683651 58.6215 + 4 -247.5493090693 0.117E-02 0.8956398220 0.0309641491 75.2607 + 6 -247.5497435044 0.122E-02 0.8993483280 0.0309798864 86.5025 + 7 -247.5495592573 0.104E-02 0.9009484100 0.0308523141 94.7259 + 8 -247.5503918006 0.124E-02 0.9083458611 0.0309441410 101.8090 + 10 -247.5497445493 0.104E-02 0.9013981285 0.0309113936 103.1975 + 11 -247.5489545312 0.124E-02 0.8995135966 0.0306777046 120.6525 + 12 -247.5487563293 0.115E-02 0.8984914721 0.0306339803 123.7997 + 13 -247.5481154200 0.124E-02 0.8958337435 0.0304864572 128.9605 + 14 -247.5478053711 0.119E-02 0.8938781964 0.0304380042 132.7845 + 15 -247.5473945508 0.118E-02 0.8911294441 0.0303564114 152.1805 + 17 -247.5473740001 0.104E-02 0.8909217576 0.0303655860 153.9575 + 18 -247.5472134688 0.994E-03 0.8897597994 0.0303461708 158.3465 + 19 -247.5471069089 0.946E-03 0.8888678275 0.0303348731 167.6015 + 21 -247.5469097550 0.871E-03 0.8879235359 0.0302846640 176.2017 + 22 -247.5465913176 0.854E-03 0.8869874167 0.0301886875 180.3386 + 23 -247.5464541350 0.827E-03 0.8863414273 0.0301615197 183.6867 + 24 -247.5463960968 0.794E-03 0.8853210173 0.0301678894 196.6845 + 25 -247.5461981359 0.787E-03 0.8835842896 0.0301465998 197.7975 + 27 -247.5463437647 0.735E-03 0.8844646740 0.0301702414 212.2245 + 28 -247.5464002749 0.710E-03 0.8853847602 0.0301655390 216.3502 + 29 -247.5465143335 0.695E-03 0.8860550539 0.0301898570 223.4650 + 30 -247.5466393583 0.683E-03 0.8866712907 0.0302138514 235.5239 + 31 -247.5466548989 0.660E-03 0.8869619433 0.0302137891 236.6105 + 32 -247.5466416999 0.639E-03 0.8867955185 0.0302166800 243.4285 + 33 -247.5466863331 0.621E-03 0.8872758070 0.0302138472 249.6465 + 34 -247.5465558742 0.616E-03 0.8862632478 0.0301968166 264.3785 + 37 -247.5465219697 0.567E-03 0.8851298065 0.0302151370 269.2260 + 38 -247.5464438655 0.543E-03 0.8841457657 0.0302187935 273.4825 + 39 -247.5464874733 0.530E-03 0.8842013132 0.0302353792 282.1045 + 40 -247.5464134721 0.522E-03 0.8834287532 0.0302330996 287.3795 + 42 -247.5463214277 0.504E-03 0.8832952219 0.0302044567 299.1695 + 43 -247.5463502396 0.493E-03 0.8834967766 0.0302053279 302.1505 + 44 -247.5463278221 0.482E-03 0.8831219881 0.0302088842 310.5319 + 45 -247.5463454839 0.471E-03 0.8836518367 0.0301980238 315.2166 + 47 -247.5461955764 0.453E-03 0.8834100018 0.0301438837 325.3965 + 48 -247.5462818209 0.452E-03 0.8839200165 0.0301607628 327.0365 + 50 -247.5463564619 0.439E-03 0.8847169674 0.0301675189 352.5547 + 54 -247.5464791716 0.433E-03 0.8850602066 0.0301974578 362.9011 + 56 -247.5465023479 0.421E-03 0.8854146406 0.0301926593 367.2388 + 58 -247.5465870560 0.417E-03 0.8854737296 0.0302190342 376.4345 + 61 -247.5465515166 0.399E-03 0.8859143656 0.0301920480 388.3345 + 62 -247.5465590146 0.392E-03 0.8861185280 0.0301870796 394.3859 + 63 -247.5466331816 0.393E-03 0.8866544894 0.0302021402 397.9295 + 68 -247.5466955558 0.373E-03 0.8868686118 0.0302199380 403.0998 + 69 -247.5467114892 0.368E-03 0.8868381605 0.0302261452 406.7800 + 70 -247.5466909671 0.363E-03 0.8869161789 0.0302163811 412.9476 + 71 -247.5466807308 0.351E-03 0.8866870322 0.0302178158 427.0911 + 72 -247.5468007816 0.366E-03 0.8875403739 0.0302340569 428.9235 + 73 -247.5467876567 0.361E-03 0.8873105218 0.0302372383 431.8616 + 74 -247.5467726523 0.357E-03 0.8871301209 0.0302358008 443.0265 + 77 -247.5467042004 0.347E-03 0.8871171594 0.0302138316 452.9835 + 80 -247.5465935394 0.344E-03 0.8864205647 0.0301970041 454.1505 + 81 -247.5465650418 0.341E-03 0.8861123144 0.0301947642 460.0828 + 82 -247.5464852497 0.346E-03 0.8856502716 0.0301794614 472.5797 + 83 -247.5465059736 0.342E-03 0.8857893401 0.0301826419 474.6155 + 85 -247.5464640504 0.336E-03 0.8857434306 0.0301695058 485.8393 + 87 -247.5465080028 0.315E-03 0.8862518152 0.0301710834 499.5853 + 91 -247.5464847698 0.311E-03 0.8860084108 0.0301692710 512.3144 + 92 -247.5465046815 0.308E-03 0.8860886968 0.0301737985 516.2953 + 93 -247.5465053928 0.305E-03 0.8860259802 0.0301759902 517.5345 + 95 -247.5465027788 0.300E-03 0.8859145125 0.0301764027 522.9903 + 97 -247.5464756226 0.294E-03 0.8858273995 0.0301693864 532.7274 + 100 -247.5464295869 0.287E-03 0.8854696967 0.0301643982 534.3152 + 101 -247.5463990778 0.286E-03 0.8853331668 0.0301573941 542.6204 + 102 -247.5464688814 0.283E-03 0.8859530067 0.0301643837 546.8176 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.849518 GB ] [ VIRT MEM : 10.235687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 995.424302 s ] [ CPU TIME: 70325.946490 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 4.849518 GB ] [ VIRT MEM : 10.235687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 995.425404 s ] [ CPU TIME: 70326.024983 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8159863283027613 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.38976143 +# PT2 -0.15671372 0.00028071 +# rPT2 -0.15212429 0.00027249 +# +# E+PT2 -247.54647515 0.00028071 +# E+rPT2 -247.54188572 0.00027249 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 5.022445090161416E-003 + E = -247.389761429479 + Variance = 0.885851587038531 + PT norm = 0.173692211602922 + PT2 = -0.156713723592873 + rPT2 = -0.152124288316136 + E+PT2 = -247.546475153072 +/- 2.807092698005745E-004 + E+rPT2 = -247.541885717796 +/- 2.724885664965245E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.632804482235 + Vee = 287.703696035507 + Vecp = 0.000000000000000E+000 + T = 247.017369665354 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1890 -247.57619105 + -0.2423 -247.58235890 + -0.3049 -247.58253920 + -0.3688 -247.58191698 + -0.4276 -247.58185009 + -0.4792 -247.58206013 + -0.5225 -247.58245077 + =========== =================== + +* Number of unique beta determinants 93292 +* Number of unique alpha determinants 93525 + +.. >>>>> [ RES MEM : 4.969002 GB ] [ VIRT MEM : 10.344444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1021.376047 s ] [ CPU TIME: 72182.433088 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.145552568137646 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.3897615437 0.005022 0.383E-02 + 2 -247.4057473569 0.001665 0.406E-03 + 3 -247.4062319943 0.001692 0.512E-04 + 4 -247.4063873932 0.001899 0.171E-04 + 5 -247.4064146467 0.001938 0.769E-06 + 6 -247.4064164142 0.001922 0.930E-07 + 7 -247.4064165966 0.001913 0.903E-08 + 8 -247.4064166168 0.001910 0.768E-09 + 9 -247.4064166184 0.001910 0.508E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.539219 GB ] [ VIRT MEM : 11.061962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1248.585735 s ] [ CPU TIME: 88325.728729 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.953331 GB ] [ VIRT MEM : 10.328064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1248.654406 s ] [ CPU TIME: 88330.661092 s ] <<<<< .. + +* Energy of state 1 -247.4064166183639 +* S^2 of state 1 0.1909736646595187E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.951126 GB ] [ VIRT MEM : 10.323555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1256.573500 s ] [ CPU TIME: 88471.759733 s ] <<<<< .. + +* Number of generators 655357 + +.. >>>>> [ RES MEM : 4.951126 GB ] [ VIRT MEM : 10.323555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1256.575412 s ] [ CPU TIME: 88471.893600 s ] <<<<< .. + +* Number of selectors 655357 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -247.4064166183639 + +.. >>>>> [ RES MEM : 5.028797 GB ] [ VIRT MEM : 10.402176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1256.876680 s ] [ CPU TIME: 88493.287733 s ] <<<<< .. + +* Number of generators 655357 + +.. >>>>> [ RES MEM : 5.028797 GB ] [ VIRT MEM : 10.402176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1256.878573 s ] [ CPU TIME: 88493.424079 s ] <<<<< .. + +* Number of selectors 655357 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 1185930 +* Number of fragmented tasks 54883 +* Number of threads for PT2 72 +* Memory (Gb) 7.106630762629211 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5472242988 0.243E-02 0.8108932510 0.0263682582 133.4113 + 4 -247.5480583771 0.187E-02 0.8197681964 0.0263980621 162.9903 + 7 -247.5501952083 0.147E-02 0.8358786987 0.0266838525 176.2863 + 8 -247.5504279946 0.129E-02 0.8359942851 0.0267665828 253.5353 + 11 -247.5502632479 0.967E-03 0.8321682244 0.0268353221 270.2493 + 13 -247.5495062120 0.112E-02 0.8288724068 0.0266737878 284.2114 + 15 -247.5491046282 0.100E-02 0.8263309335 0.0266174030 306.9033 + 17 -247.5491052997 0.903E-03 0.8256831721 0.0266428386 321.3689 + 18 -247.5486992039 0.945E-03 0.8230736597 0.0265697280 323.5393 + 19 -247.5485171524 0.912E-03 0.8222209231 0.0265406653 390.5949 + 23 -247.5484411703 0.773E-03 0.8221612665 0.0265228366 394.3403 + 25 -247.5486251344 0.738E-03 0.8235398601 0.0265422346 421.3723 + 26 -247.5484241268 0.737E-03 0.8227913776 0.0265010308 448.8293 + 28 -247.5485596671 0.713E-03 0.8239743559 0.0265233828 455.0553 + 29 -247.5485837725 0.688E-03 0.8239266313 0.0265359648 466.3088 + 30 -247.5486062384 0.665E-03 0.8241805463 0.0265388291 491.2965 + 32 -247.5485995512 0.626E-03 0.8236790525 0.0265508161 502.4633 + 34 -247.5485640874 0.595E-03 0.8234984764 0.0265450575 519.4914 + 35 -247.5484200366 0.596E-03 0.8223506941 0.0265308534 525.4573 + 36 -247.5485414809 0.592E-03 0.8232784160 0.0265418744 549.6696 + 37 -247.5485857528 0.577E-03 0.8234926712 0.0265514423 569.1643 + 38 -247.5486036449 0.577E-03 0.8232640713 0.0265725632 575.5883 + 40 -247.5488550437 0.585E-03 0.8247344371 0.0266195449 600.9433 + 42 -247.5489144532 0.560E-03 0.8256221362 0.0266164369 618.2144 + 43 -247.5489945311 0.552E-03 0.8263276660 0.0266232107 621.5933 + 44 -247.5490450532 0.542E-03 0.8266968512 0.0266304923 652.7325 + 45 -247.5490737491 0.530E-03 0.8265751401 0.0266438050 658.9775 + 47 -247.5489496442 0.515E-03 0.8257519604 0.0266275992 684.4596 + 48 -247.5488517366 0.513E-03 0.8249670694 0.0266153354 687.6914 + 49 -247.5489315074 0.509E-03 0.8254303467 0.0266273383 695.0450 + 50 -247.5489777746 0.478E-03 0.8258501645 0.0266275031 708.8185 + 52 -247.5490008625 0.461E-03 0.8258522380 0.0266381149 724.8624 + 53 -247.5490370551 0.454E-03 0.8261324176 0.0266411214 734.7993 + 54 -247.5490819989 0.448E-03 0.8263925646 0.0266512176 742.5323 + 55 -247.5490684394 0.440E-03 0.8262254325 0.0266466320 750.7693 + 57 -247.5491546243 0.431E-03 0.8271520798 0.0266468580 771.6123 + 59 -247.5492538602 0.423E-03 0.8278082298 0.0266629454 775.7613 + 60 -247.5492532369 0.416E-03 0.8278434154 0.0266605184 798.3813 + 62 -247.5491523229 0.414E-03 0.8273096898 0.0266415762 811.7553 + 63 -247.5491937140 0.410E-03 0.8275434176 0.0266470772 834.9193 + 68 -247.5494296196 0.399E-03 0.8291754487 0.0266823845 850.9503 + 71 -247.5494213660 0.384E-03 0.8292045800 0.0266779530 877.0253 + 73 -247.5494845861 0.384E-03 0.8294783616 0.0266903272 887.9473 + 74 -247.5494105035 0.373E-03 0.8289649123 0.0266796518 903.8782 + 76 -247.5494486955 0.365E-03 0.8289833378 0.0266930349 925.5953 + 78 -247.5495180394 0.360E-03 0.8293147976 0.0267076284 947.0426 + 81 -247.5495946240 0.354E-03 0.8300205799 0.0267138557 957.2136 + 82 -247.5495651236 0.351E-03 0.8298955427 0.0267060055 975.7833 + 84 -247.5495268826 0.347E-03 0.8295899409 0.0267028690 985.3913 + 85 -247.5494715513 0.348E-03 0.8292567977 0.0266915549 992.0193 + 87 -247.5494797711 0.340E-03 0.8291914989 0.0266958771 1037.5343 + 93 -247.5494590202 0.325E-03 0.8286899768 0.0267037029 1066.2424 + 95 -247.5494866673 0.319E-03 0.8288107581 0.0267085056 1078.8823 + 97 -247.5494756647 0.313E-03 0.8288594140 0.0267025378 1090.3923 + 100 -247.5495057752 0.305E-03 0.8290888207 0.0267087472 1106.9293 + 103 -247.5495058226 0.296E-03 0.8290142003 0.0267112870 1107.9463 + 104 -247.5495513787 0.297E-03 0.8293409373 0.0267182691 1131.7193 + 105 -247.5495408730 0.294E-03 0.8291772614 0.0267205874 1142.5533 + 106 -247.5496078177 0.299E-03 0.8295733557 0.0267320504 1159.7015 + 107 -247.5496429827 0.299E-03 0.8299077850 0.0267366595 1162.3383 + 111 -247.5496606772 0.297E-03 0.8304467454 0.0267226164 1186.1812 + 112 -247.5496578405 0.294E-03 0.8302910908 0.0267264225 1190.7433 + 114 -247.5496326114 0.290E-03 0.8300103905 0.0267253005 1227.6873 + 115 -247.5496653868 0.289E-03 0.8302097895 0.0267310260 1230.2576 + 119 -247.5496844322 0.282E-03 0.8303194358 0.0267332624 1235.0363 + 120 -247.5496935000 0.280E-03 0.8303103872 0.0267364794 1238.2706 + 121 -247.5496900270 0.278E-03 0.8303618043 0.0267335775 1242.3289 + 122 -247.5497000039 0.276E-03 0.8304937004 0.0267338592 1283.9797 + 126 -247.5497259650 0.269E-03 0.8308796965 0.0267308601 1295.1801 + 127 -247.5497200599 0.267E-03 0.8308725094 0.0267296170 1307.0791 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.260803 GB ] [ VIRT MEM : 10.033123 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2567.368284 s ] [ CPU TIME: 182314.522829 s ] <<<<< .. + +* Number of generators 655357 + +.. >>>>> [ RES MEM : 5.260803 GB ] [ VIRT MEM : 10.033123 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2567.370107 s ] [ CPU TIME: 182314.652305 s ] <<<<< .. + +* Number of selectors 655357 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8320029623037971 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.40641662 +# PT2 -0.14330344 0.00026681 +# rPT2 -0.13957272 0.00025986 +# +# E+PT2 -247.54972006 0.00026681 +# E+rPT2 -247.54598933 0.00025986 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 1.909736646595187E-003 + E = -247.406416618364 + Variance = 0.830872509398856 + PT norm = 0.163491947740193 + PT2 = -0.143303441525107 + rPT2 = -0.139572716278694 + E+PT2 = -247.549720059889 +/- 2.668084935269181E-004 + E+rPT2 = -247.545989334643 +/- 2.598624692572645E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.656180459859 + Vee = 287.690347719407 + Vecp = 0.000000000000000E+000 + T = 247.037438770193 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1521 -247.59162130 + -0.1890 -247.57980634 + -0.2423 -247.58277958 + -0.3049 -247.58277480 + -0.3688 -247.58222473 + -0.4276 -247.58211643 + -0.4792 -247.58224888 + =========== =================== + +* Number of unique beta determinants 171297 +* Number of unique alpha determinants 179701 + +.. >>>>> [ RES MEM : 5.566948 GB ] [ VIRT MEM : 10.504654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2623.860914 s ] [ CPU TIME: 186338.459198 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.269270472228527 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.4064166248 0.001910 0.990E-03 + 2 -247.4103615002 0.002285 0.221E-03 + 3 -247.4106022807 0.002487 0.381E-04 + 4 -247.4106937863 0.002762 0.117E-04 + 5 -247.4107122086 0.002836 0.633E-06 + 6 -247.4107137787 0.002818 0.144E-06 + 7 -247.4107140309 0.002804 0.146E-07 + 8 -247.4107140666 0.002800 0.218E-08 + 9 -247.4107140713 0.002799 0.219E-09 + 10 -247.4107140719 0.002798 0.207E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.114414 GB ] [ VIRT MEM : 11.276806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3165.721813 s ] [ CPU TIME: 224652.582095 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.883938 GB ] [ VIRT MEM : 9.810486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3165.854308 s ] [ CPU TIME: 224657.568842 s ] <<<<< .. + +* Energy of state 1 -247.4107140719227 +* S^2 of state 1 0.2798393326452462E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.679043 GB ] [ VIRT MEM : 9.537571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3182.383030 s ] [ CPU TIME: 224933.264443 s ] <<<<< .. + +* Number of generators 1310706 + +.. >>>>> [ RES MEM : 4.679043 GB ] [ VIRT MEM : 9.537571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3182.386396 s ] [ CPU TIME: 224933.506444 s ] <<<<< .. + +* Number of selectors 1310706 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -247.4107140719227 + +.. >>>>> [ RES MEM : 4.854317 GB ] [ VIRT MEM : 9.716309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3183.094083 s ] [ CPU TIME: 224983.380262 s ] <<<<< .. + +* Number of generators 1310706 + +.. >>>>> [ RES MEM : 4.854317 GB ] [ VIRT MEM : 9.716309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3183.097338 s ] [ CPU TIME: 224983.614309 s ] <<<<< .. + +* Number of selectors 1310706 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 2190862 +* Number of fragmented tasks 56967 +* Number of threads for PT2 72 +* Memory (Gb) 14.20688483349979 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5483357939 0.156E-02 0.8053378366 0.0255345190 226.0250 + 4 -247.5480353308 0.110E-02 0.8036008835 0.0254709132 246.0990 + 5 -247.5500492683 0.225E-02 0.8188306303 0.0257141058 320.8970 + 6 -247.5499323662 0.181E-02 0.8157237337 0.0257634636 333.5090 + 7 -247.5512500089 0.205E-02 0.8263327106 0.0259156011 348.2080 + 8 -247.5510676064 0.177E-02 0.8255076389 0.0258563716 401.5060 + 9 -247.5508052143 0.158E-02 0.8223018765 0.0258581621 411.6160 + 10 -247.5512242970 0.147E-02 0.8246101420 0.0259500730 440.5524 + 11 -247.5509305836 0.136E-02 0.8219256089 0.0259379138 452.4042 + 12 -247.5511867164 0.127E-02 0.8236434434 0.0259768191 489.2150 + 13 -247.5519639834 0.141E-02 0.8283240886 0.0261092120 508.2918 + 14 -247.5516709894 0.133E-02 0.8260983314 0.0260676663 571.5305 + 17 -247.5518824772 0.112E-02 0.8292964330 0.0260472995 610.9090 + 18 -247.5517621136 0.106E-02 0.8284785989 0.0260237287 622.3020 + 19 -247.5514809136 0.105E-02 0.8260577248 0.0259855854 635.2100 + 20 -247.5514454094 0.991E-03 0.8254600737 0.0259880544 700.0140 + 23 -247.5514056836 0.888E-03 0.8247426587 0.0259701653 751.7156 + 24 -247.5514461305 0.851E-03 0.8246880677 0.0259860618 779.6871 + 26 -247.5512883476 0.793E-03 0.8235527845 0.0259621823 791.1642 + 27 -247.5512120793 0.767E-03 0.8229701532 0.0259475349 812.2835 + 28 -247.5512633250 0.740E-03 0.8228662333 0.0259751352 843.0601 + 29 -247.5514032439 0.728E-03 0.8239284007 0.0259922633 844.7662 + 30 -247.5515608188 0.721E-03 0.8254241633 0.0260036169 920.6651 + 31 -247.5514338290 0.709E-03 0.8242353982 0.0259991521 924.1291 + 32 -247.5514138956 0.686E-03 0.8237768635 0.0260067919 927.9241 + 33 -247.5512940791 0.676E-03 0.8230945991 0.0259905278 945.6257 + 34 -247.5512105123 0.661E-03 0.8225351347 0.0259733440 1019.4554 + 36 -247.5513762977 0.671E-03 0.8238385557 0.0259890896 1049.7741 + 37 -247.5514464247 0.656E-03 0.8246045545 0.0259957023 1059.4172 + 39 -247.5513929591 0.641E-03 0.8243450503 0.0259774783 1065.5197 + 40 -247.5514225657 0.625E-03 0.8245980656 0.0259787282 1099.0976 + 41 -247.5513236079 0.618E-03 0.8245773077 0.0259439361 1137.8514 + 42 -247.5513046306 0.603E-03 0.8242982119 0.0259451298 1154.3351 + 43 -247.5513630028 0.592E-03 0.8244805688 0.0259591541 1169.1031 + 44 -247.5515302844 0.602E-03 0.8256996781 0.0259821746 1201.5541 + 45 -247.5516868148 0.609E-03 0.8273277792 0.0259874206 1206.8472 + 46 -247.5516248090 0.599E-03 0.8266236257 0.0259877686 1214.4371 + 47 -247.5515232141 0.595E-03 0.8260505666 0.0259667462 1242.7026 + 49 -247.5514205825 0.575E-03 0.8252013854 0.0259512029 1255.8681 + 50 -247.5514793811 0.564E-03 0.8253052149 0.0259721647 1290.5132 + 51 -247.5513847019 0.561E-03 0.8246281517 0.0259593638 1334.6071 + 52 -247.5514074104 0.550E-03 0.8246657426 0.0259646052 1349.2307 + 54 -247.5513921454 0.538E-03 0.8242572937 0.0259662325 1383.8673 + 56 -247.5512759414 0.525E-03 0.8232939729 0.0259525526 1415.1470 + 58 -247.5512918167 0.507E-03 0.8233316275 0.0259570437 1463.0851 + 61 -247.5513277968 0.482E-03 0.8235155916 0.0259653164 1491.2444 + 63 -247.5511965028 0.476E-03 0.8229754009 0.0259329284 1502.3199 + 64 -247.5511947897 0.468E-03 0.8229181031 0.0259329204 1518.1182 + 65 -247.5511595501 0.462E-03 0.8226959204 0.0259276268 1536.7315 + 68 -247.5511548721 0.446E-03 0.8222285034 0.0259382763 1568.2992 + 69 -247.5511588486 0.439E-03 0.8222917904 0.0259348498 1608.1215 + 73 -247.5511467028 0.420E-03 0.8218346644 0.0259444784 1633.7501 + 74 -247.5511724599 0.415E-03 0.8218901786 0.0259509754 1640.4592 + 75 -247.5512343756 0.414E-03 0.8221188335 0.0259656476 1667.4611 + 76 -247.5513050794 0.414E-03 0.8224351865 0.0259790503 1675.3641 + 77 -247.5512788071 0.403E-03 0.8225159017 0.0259679421 1697.2831 + 79 -247.5513975966 0.402E-03 0.8232651722 0.0259878362 1757.3181 + 82 -247.5513556348 0.388E-03 0.8231826713 0.0259743081 1783.9242 + 84 -247.5512537520 0.390E-03 0.8222015714 0.0259661927 1807.6701 + 85 -247.5512545868 0.385E-03 0.8224943465 0.0259594435 1864.4271 + 87 -247.5512190610 0.379E-03 0.8222198695 0.0259545270 1885.2668 + 89 -247.5512685061 0.377E-03 0.8223893222 0.0259647287 1915.2532 + 92 -247.5513176777 0.366E-03 0.8226273867 0.0259737244 1931.0066 + 93 -247.5513488576 0.364E-03 0.8227175882 0.0259816828 1938.3821 + 95 -247.5514125349 0.360E-03 0.8231769896 0.0259909606 1953.5874 + 96 -247.5514689436 0.361E-03 0.8234564911 0.0260035280 2008.2118 + 97 -247.5514600737 0.357E-03 0.8233913351 0.0260012673 2031.5368 + 100 -247.5514408687 0.348E-03 0.8231102782 0.0260038676 2049.0350 + 101 -247.5514385985 0.345E-03 0.8231233991 0.0260022078 2050.4731 + 103 -247.5514853591 0.340E-03 0.8237473018 0.0260023786 2055.9848 + 104 -247.5514889223 0.337E-03 0.8237868349 0.0260024823 2138.9592 + 105 -247.5514884213 0.334E-03 0.8237175762 0.0260053097 2148.5881 + 107 -247.5514112088 0.332E-03 0.8229208313 0.0260015711 2170.4911 + 109 -247.5513730536 0.319E-03 0.8232824109 0.0259732592 2178.9430 + 111 -247.5513539648 0.315E-03 0.8229955594 0.0259733950 2213.6895 + 113 -247.5513538188 0.321E-03 0.8230980511 0.0259719889 2216.9842 + 115 -247.5513526458 0.316E-03 0.8231187672 0.0259700588 2269.7898 + 116 -247.5513739992 0.314E-03 0.8232126527 0.0259747366 2298.5372 + 118 -247.5513535596 0.309E-03 0.8230706607 0.0259730110 2300.0761 + 121 -247.5513636811 0.302E-03 0.8231734221 0.0259740795 2348.4140 + 123 -247.5513443449 0.299E-03 0.8230182402 0.0259709705 2368.7355 + 125 -247.5513496450 0.299E-03 0.8231690033 0.0259698423 2441.1683 + 126 -247.5513247001 0.298E-03 0.8229221916 0.0259678589 2448.7991 + 131 -247.5512930163 0.294E-03 0.8222352517 0.0259757694 2498.5462 + 134 -247.5512356729 0.290E-03 0.8217458477 0.0259685200 2525.8879 + 136 -247.5511955481 0.288E-03 0.8215305642 0.0259621526 2539.8221 + 138 -247.5511730751 0.279E-03 0.8214579898 0.0259552191 2581.0949 + 139 -247.5512029463 0.279E-03 0.8217343925 0.0259577065 2587.2220 + 141 -247.5512005304 0.275E-03 0.8216279288 0.0259609078 2640.3728 + 143 -247.5511761062 0.272E-03 0.8214165844 0.0259582072 2654.6622 + 146 -247.5511476968 0.269E-03 0.8211417311 0.0259560796 2659.5217 + 147 -247.5510964324 0.272E-03 0.8208052600 0.0259470699 2692.6443 + 149 -247.5511030592 0.269E-03 0.8209889411 0.0259443215 2697.9528 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.753929 GB ] [ VIRT MEM : 11.461426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5915.125877 s ] [ CPU TIME: 420449.095394 s ] <<<<< .. + +* Number of generators 1310706 + +.. >>>>> [ RES MEM : 6.753929 GB ] [ VIRT MEM : 11.461426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5915.129159 s ] [ CPU TIME: 420449.331053 s ] <<<<< .. + +* Number of selectors 1310706 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8355765464171276 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.41071407 +# PT2 -0.14041664 0.00026835 +# rPT2 -0.13686519 0.00026157 +# +# E+PT2 -247.55113072 0.00026835 +# E+rPT2 -247.54757926 0.00026157 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.798393326452462E-003 + E = -247.410714071923 + Variance = 0.821164199436964 + PT norm = 0.161085646638986 + PT2 = -0.140416644894547 + rPT2 = -0.136865186883460 + E+PT2 = -247.551130716817 +/- 2.683529362192662E-004 + E+rPT2 = -247.547579258806 +/- 2.615656768751176E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.661745920006 + Vee = 287.683380185918 + Vecp = 0.000000000000000E+000 + T = 247.045674310270 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1396 -247.62794968 + -0.1521 -247.59640408 + -0.1890 -247.58227766 + -0.2423 -247.58375905 + -0.3049 -247.58344433 + -0.3688 -247.58281653 + -0.4276 -247.58262858 + =========== =================== + +* Number of unique beta determinants 346486 +* Number of unique alpha determinants 361354 + +.. >>>>> [ RES MEM : 5.872177 GB ] [ VIRT MEM : 10.850182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6037.489129 s ] [ CPU TIME: 429105.437309 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.544182877987623 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.4107140733 0.002798 0.317E-03 + 2 -247.4120696915 0.003134 0.188E-04 + 3 -247.4120904644 0.003146 0.277E-05 + 4 -247.4120954255 0.003190 0.614E-06 + 5 -247.4120965546 0.003218 0.553E-07 + 6 -247.4120966866 0.003219 0.175E-07 + 7 -247.4120967197 0.003219 0.228E-08 + 8 -247.4120967251 0.003219 0.218E-09 + 9 -247.4120967255 0.003218 0.188E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.289722 GB ] [ VIRT MEM : 13.859863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7100.883366 s ] [ CPU TIME: 503894.765683 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.945953 GB ] [ VIRT MEM : 10.928699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7101.160707 s ] [ CPU TIME: 503901.455995 s ] <<<<< .. + +* Energy of state 1 -247.4120967255493 +* S^2 of state 1 0.3218424822171525E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.629238 GB ] [ VIRT MEM : 10.381134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7133.733655 s ] [ CPU TIME: 504361.699157 s ] <<<<< .. + +* Number of generators 2621406 + +.. >>>>> [ RES MEM : 5.629238 GB ] [ VIRT MEM : 10.381134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7133.740004 s ] [ CPU TIME: 504362.155534 s ] <<<<< .. + +* Number of selectors 2621406 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -247.4120967255493 + +.. >>>>> [ RES MEM : 5.853848 GB ] [ VIRT MEM : 10.485870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7135.408612 s ] [ CPU TIME: 504461.052048 s ] <<<<< .. + +* Number of generators 2621406 + +.. >>>>> [ RES MEM : 5.853848 GB ] [ VIRT MEM : 10.485870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7135.414832 s ] [ CPU TIME: 504461.499011 s ] <<<<< .. + +* Number of selectors 2621406 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 4115243 +* Number of fragmented tasks 57418 +* Number of threads for PT2 72 +* Memory (Gb) 28.40735625334084 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5492291871 0.410E-02 0.8158491666 0.0249494349 355.2193 + 4 -247.5496345695 0.279E-02 0.8123459656 0.0252071863 465.6054 + 5 -247.5494801395 0.208E-02 0.8091276496 0.0252459071 471.4858 + 6 -247.5494791405 0.168E-02 0.8073462553 0.0253015111 550.0000 + 7 -247.5502983043 0.164E-02 0.8136654597 0.0254320467 608.8979 + 8 -247.5500263496 0.144E-02 0.8082243275 0.0254717249 644.8985 + 9 -247.5500585680 0.128E-02 0.8068662917 0.0255187508 684.3636 + 10 -247.5505861848 0.126E-02 0.8108284475 0.0255976832 746.9768 + 11 -247.5502871704 0.118E-02 0.8091083613 0.0255455560 914.4661 + 14 -247.5501333849 0.970E-03 0.8072393850 0.0255405136 917.6259 + 15 -247.5503579551 0.930E-03 0.8092762103 0.0255531767 1010.8747 + 17 -247.5505164042 0.842E-03 0.8096017383 0.0255997264 1051.8309 + 18 -247.5505817721 0.796E-03 0.8107529949 0.0256011470 1117.9953 + 19 -247.5503517315 0.787E-03 0.8099951551 0.0255549104 1172.7810 + 20 -247.5502880376 0.749E-03 0.8090419059 0.0255561371 1178.8629 + 21 -247.5504853639 0.754E-03 0.8112325969 0.0255718139 1257.4070 + 23 -247.5507049200 0.706E-03 0.8123622529 0.0256061973 1327.6219 + 24 -247.5507660929 0.678E-03 0.8128547992 0.0256110360 1376.1489 + 25 -247.5511337686 0.749E-03 0.8155148508 0.0256600224 1412.3849 + 27 -247.5509470192 0.723E-03 0.8152945706 0.0255999701 1476.0929 + 28 -247.5511165566 0.717E-03 0.8158598428 0.0256420731 1542.5129 + 29 -247.5511726051 0.694E-03 0.8165125314 0.0256449727 1568.3679 + 30 -247.5511718877 0.670E-03 0.8161642587 0.0256551400 1628.9444 + 31 -247.5511461234 0.648E-03 0.8163790361 0.0256406123 1663.0179 + 32 -247.5511088012 0.629E-03 0.8157667211 0.0256395481 1722.4489 + 33 -247.5510977295 0.609E-03 0.8153773368 0.0256424438 1752.0242 + 34 -247.5510436579 0.593E-03 0.8147431842 0.0256428143 1828.9909 + 35 -247.5512320661 0.607E-03 0.8157663378 0.0256733629 1854.0158 + 36 -247.5513623887 0.604E-03 0.8163105972 0.0257009828 1916.8141 + 37 -247.5511901276 0.592E-03 0.8155496917 0.0256622852 1969.5461 + 38 -247.5513194610 0.591E-03 0.8167284435 0.0256733976 1977.6889 + 40 -247.5513759184 0.578E-03 0.8170610178 0.0256858355 1992.0159 + 41 -247.5512580244 0.576E-03 0.8160765700 0.0256735908 2077.1770 + 42 -247.5512876293 0.563E-03 0.8157279683 0.0256930264 2156.6299 + 43 -247.5512431237 0.551E-03 0.8156843116 0.0256764764 2177.0248 + 44 -247.5513252626 0.545E-03 0.8161444618 0.0256908663 2199.5309 + 45 -247.5513220012 0.533E-03 0.8160841141 0.0256889918 2219.6979 + 46 -247.5511976738 0.536E-03 0.8153227152 0.0256675347 2261.7390 + 47 -247.5511979597 0.524E-03 0.8153161688 0.0256687768 2266.3339 + 48 -247.5510925574 0.507E-03 0.8147993213 0.0256419633 2311.4925 + 49 -247.5510944647 0.496E-03 0.8146318076 0.0256455497 2344.9819 + 50 -247.5510965110 0.486E-03 0.8145020101 0.0256493690 2426.2447 + 51 -247.5511057617 0.477E-03 0.8145616925 0.0256484230 2455.0209 + 52 -247.5510939410 0.467E-03 0.8144623027 0.0256464191 2461.0049 + 54 -247.5512218695 0.460E-03 0.8153817122 0.0256630758 2525.6658 + 55 -247.5511438629 0.458E-03 0.8150595956 0.0256429641 2556.5591 + 56 -247.5511587676 0.450E-03 0.8151988949 0.0256439185 2612.4339 + 58 -247.5512123162 0.436E-03 0.8155641151 0.0256499226 2656.5387 + 59 -247.5511635394 0.431E-03 0.8150687606 0.0256467201 2669.7101 + 61 -247.5512572482 0.426E-03 0.8156216313 0.0256643690 2718.8320 + 62 -247.5514123451 0.425E-03 0.8164824347 0.0256977717 2724.0084 + 63 -247.5513835723 0.419E-03 0.8161749077 0.0256949893 2780.1953 + 65 -247.5512440331 0.422E-03 0.8154490281 0.0256659767 2796.9783 + 67 -247.5512262678 0.415E-03 0.8155437675 0.0256562813 2810.6529 + 68 -247.5512211598 0.409E-03 0.8155321480 0.0256543504 2849.3853 + 69 -247.5512269238 0.403E-03 0.8156056572 0.0256531955 2881.0551 + 70 -247.5512746139 0.400E-03 0.8158717087 0.0256624286 2899.6349 + 71 -247.5512478419 0.395E-03 0.8156152515 0.0256598822 2945.6709 + 72 -247.5513801003 0.383E-03 0.8167375534 0.0256709880 2954.8257 + 73 -247.5513790922 0.378E-03 0.8168249161 0.0256687057 2999.7089 + 74 -247.5513700239 0.373E-03 0.8168539050 0.0256632233 3078.2838 + 75 -247.5514194527 0.371E-03 0.8171643191 0.0256714895 3079.8059 + 76 -247.5514063361 0.366E-03 0.8171360714 0.0256660408 3106.0579 + 77 -247.5514468426 0.364E-03 0.8173385607 0.0256727635 3109.7273 + 78 -247.5514991960 0.363E-03 0.8178508527 0.0256772110 3193.6318 + 79 -247.5514943960 0.358E-03 0.8178185099 0.0256748940 3217.1862 + 81 -247.5515019673 0.350E-03 0.8179772062 0.0256753100 3219.5829 + 82 -247.5514731212 0.347E-03 0.8176405227 0.0256734030 3310.4653 + 85 -247.5515001974 0.336E-03 0.8177851182 0.0256812458 3320.8269 + 86 -247.5514732144 0.333E-03 0.8175163370 0.0256783901 3365.9889 + 87 -247.5515554246 0.339E-03 0.8182228947 0.0256859676 3438.7184 + 89 -247.5515390778 0.338E-03 0.8181418396 0.0256849217 3486.8919 + 91 -247.5514965365 0.336E-03 0.8178306008 0.0256787591 3507.1954 + 92 -247.5514692190 0.334E-03 0.8175773353 0.0256756508 3533.8794 + 93 -247.5515051297 0.332E-03 0.8178415333 0.0256806219 3544.4090 + 94 -247.5515051088 0.328E-03 0.8178561129 0.0256797099 3551.1528 + 95 -247.5515285171 0.326E-03 0.8180475054 0.0256828274 3577.6224 + 96 -247.5515290331 0.322E-03 0.8179397389 0.0256856109 3640.4519 + 97 -247.5515179658 0.319E-03 0.8177793263 0.0256855713 3675.5210 + 100 -247.5515351681 0.313E-03 0.8181646402 0.0256810234 3721.7540 + 103 -247.5514341362 0.311E-03 0.8173687155 0.0256658977 3776.4952 + 104 -247.5514170156 0.308E-03 0.8173116180 0.0256610926 3852.2492 + 105 -247.5514258923 0.305E-03 0.8172835489 0.0256654666 3858.0589 + 107 -247.5514373406 0.300E-03 0.8175516120 0.0256612819 3863.5500 + 108 -247.5513804054 0.300E-03 0.8171498508 0.0256531485 3894.7972 + 110 -247.5513482341 0.300E-03 0.8169834633 0.0256448224 3903.0987 + 111 -247.5513726142 0.298E-03 0.8171486642 0.0256499201 3969.1291 + 112 -247.5513747847 0.295E-03 0.8171052767 0.0256517761 3973.0949 + 113 -247.5513865592 0.293E-03 0.8171453330 0.0256546006 3982.2200 + 114 -247.5513783301 0.291E-03 0.8171984949 0.0256510922 4064.6579 + 116 -247.5512929129 0.292E-03 0.8167488264 0.0256338933 4083.0508 + 117 -247.5513227873 0.291E-03 0.8170048180 0.0256375557 4117.5779 + 120 -247.5512726300 0.286E-03 0.8167275915 0.0256263278 4175.6299 + 122 -247.5512832629 0.281E-03 0.8168273054 0.0256267088 4217.7279 + 123 -247.5512863709 0.279E-03 0.8167941377 0.0256279703 4296.0879 + 124 -247.5513698881 0.281E-03 0.8173066521 0.0256392915 4381.8877 + 126 -247.5514024101 0.278E-03 0.8174359597 0.0256475420 4393.9639 + 127 -247.5513893781 0.276E-03 0.8173413749 0.0256448108 4411.1859 + 128 -247.5513718988 0.274E-03 0.8170772981 0.0256473986 4451.8684 + 131 -247.5514295415 0.270E-03 0.8175040008 0.0256547846 4471.7343 + 133 -247.5514466871 0.269E-03 0.8176440258 0.0256559860 4530.2321 + 135 -247.5514503459 0.267E-03 0.8175705866 0.0256595884 4541.9271 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.771172 GB ] [ VIRT MEM : 12.156296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11689.467169 s ] [ CPU TIME: 829382.753663 s ] <<<<< .. + +* Number of generators 2621406 + +.. >>>>> [ RES MEM : 7.771172 GB ] [ VIRT MEM : 12.156296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11689.473227 s ] [ CPU TIME: 829383.190649 s ] <<<<< .. + +* Number of selectors 2621406 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8368507545234599 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.41209673 +# PT2 -0.13935362 0.00026719 +# rPT2 -0.13586732 0.00026050 +# +# E+PT2 -247.55145035 0.00026719 +# E+rPT2 -247.54796405 0.00026050 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.218424822171525E-003 + E = -247.412096725549 + Variance = 0.817570586567063 + PT norm = 0.160186105520920 + PT2 = -0.139353620323784 + rPT2 = -0.135867320794910 + E+PT2 = -247.551450345873 +/- 2.671867602838938E-004 + E+rPT2 = -247.547964046344 +/- 2.605023765245418E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.662901902932 + Vee = 287.680567088157 + Vecp = 0.000000000000000E+000 + T = 247.048260737330 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1369 -247.60035590 + -0.1396 -247.62198668 + -0.1521 -247.59781764 + -0.1890 -247.58346810 + -0.2423 -247.58431566 + -0.3049 -247.58385879 + -0.3688 -247.58319940 + =========== =================== + +* Number of unique beta determinants 648050 +* Number of unique alpha determinants 676274 + +.. >>>>> [ RES MEM : 7.328075 GB ] [ VIRT MEM : 12.622009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11988.801656 s ] [ CPU TIME: 850368.848849 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 72 +* Memory(Gb) 8.951067935675383 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.4120967260 0.003218 0.360E-03 + 2 -247.4136513206 0.003641 0.211E-04 + 3 -247.4136763430 0.003702 0.389E-05 + 4 -247.4136849774 0.003795 0.128E-05 + 5 -247.4136879220 0.003846 0.981E-07 + 6 -247.4136881718 0.003847 0.213E-07 + 7 -247.4136882160 0.003843 0.282E-08 + 8 -247.4136882233 0.003841 0.335E-09 + 9 -247.4136882241 0.003840 0.471E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.195751 GB ] [ VIRT MEM : 18.652493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14632.876807 s ] [ CPU TIME: 1035540.295742 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.352158 GB ] [ VIRT MEM : 12.634899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14633.384386 s ] [ CPU TIME: 1035547.266543 s ] <<<<< .. + +* Energy of state 1 -247.4136882240852 +* S^2 of state 1 0.3839692201378463E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.232437 GB ] [ VIRT MEM : 12.120907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14699.745012 s ] [ CPU TIME: 1036405.178875 s ] <<<<< .. + +* Number of generators 5242765 + +.. >>>>> [ RES MEM : 7.232437 GB ] [ VIRT MEM : 12.120907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14699.757208 s ] [ CPU TIME: 1036406.054747 s ] <<<<< .. + +* Number of selectors 5242765 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -247.4136882240852 + +.. >>>>> [ RES MEM : 8.170139 GB ] [ VIRT MEM : 13.057934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14703.331379 s ] [ CPU TIME: 1036589.238858 s ] <<<<< .. + +* Number of generators 5242765 + +.. >>>>> [ RES MEM : 8.170139 GB ] [ VIRT MEM : 13.057934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14703.343073 s ] [ CPU TIME: 1036589.250465 s ] <<<<< .. + +* Number of selectors 5242765 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 7751131 +* Number of fragmented tasks 58080 +* Number of threads for PT2 72 +* Memory (Gb) 37.19838892500847 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5491855867 0.147E-02 0.7898999514 0.0251524774 801.0038 + 4 -247.5503183017 0.159E-02 0.7991534192 0.0252784008 937.7474 + 5 -247.5499592976 0.125E-02 0.7990614079 0.0251569542 1050.2491 + 6 -247.5501605807 0.103E-02 0.7996104556 0.0251908976 1163.2657 + 7 -247.5495767542 0.106E-02 0.7954880711 0.0251049104 1335.8191 + 8 -247.5492375456 0.100E-02 0.7939011802 0.0250298447 1464.3393 + 9 -247.5493769816 0.892E-03 0.7945166340 0.0250404569 1613.9611 + 10 -247.5495236893 0.809E-03 0.7950017754 0.0250652003 1729.8630 + 11 -247.5497548229 0.767E-03 0.7961564429 0.0251184849 1762.4060 + 12 -247.5497336606 0.699E-03 0.7952469071 0.0251429528 1931.5991 + 13 -247.5496440928 0.648E-03 0.7949177450 0.0251139364 2096.0299 + 14 -247.5492637917 0.714E-03 0.7910775260 0.0250900852 2169.9951 + 15 -247.5496155188 0.754E-03 0.7938004178 0.0251439412 2379.4619 + 17 -247.5503366751 0.950E-03 0.7980954750 0.0252567641 2442.3489 + 18 -247.5506748656 0.958E-03 0.8012542941 0.0252766923 2647.2311 + 19 -247.5507114734 0.906E-03 0.8019211080 0.0252670006 2716.8462 + 20 -247.5507254875 0.859E-03 0.8023538453 0.0252634236 2898.1294 + 21 -247.5508503313 0.826E-03 0.8036340119 0.0252685726 2929.7384 + 22 -247.5508897754 0.790E-03 0.8037193744 0.0252842321 3021.0145 + 23 -247.5507239147 0.773E-03 0.8027025338 0.0252492429 3154.2441 + 24 -247.5509927768 0.788E-03 0.8047843833 0.0252806324 3225.6137 + 25 -247.5512533805 0.800E-03 0.8072424208 0.0253070842 3316.3067 + 26 -247.5510684217 0.790E-03 0.8062638050 0.0252748014 3359.8212 + 27 -247.5511364274 0.763E-03 0.8064939250 0.0252891059 3532.2172 + 28 -247.5511063334 0.736E-03 0.8060687732 0.0252917372 3690.3658 + 29 -247.5511555395 0.712E-03 0.8071068826 0.0252784051 3851.5520 + 30 -247.5512068814 0.689E-03 0.8074938503 0.0252850078 3894.8109 + 31 -247.5511097164 0.674E-03 0.8066866054 0.0252711727 3961.9380 + 32 -247.5509864749 0.664E-03 0.8059150469 0.0252504338 4155.6610 + 33 -247.5511155481 0.656E-03 0.8060691929 0.0252909925 4172.6220 + 34 -247.5510180949 0.644E-03 0.8054180030 0.0252758871 4325.9495 + 35 -247.5511373800 0.637E-03 0.8067239939 0.0252841677 4427.7326 + 36 -247.5511991469 0.622E-03 0.8072898071 0.0252930005 4532.8626 + 37 -247.5512040693 0.605E-03 0.8068317984 0.0253118401 4604.6971 + 38 -247.5511925790 0.588E-03 0.8065451635 0.0253206116 4648.2920 + 39 -247.5511725140 0.573E-03 0.8066093232 0.0253056421 4677.3869 + 40 -247.5513675200 0.578E-03 0.8075249847 0.0253500365 4787.8310 + 41 -247.5513509629 0.564E-03 0.8075573513 0.0253411466 4973.6608 + 42 -247.5512811872 0.555E-03 0.8075311037 0.0253187692 5071.0041 + 43 -247.5513162549 0.543E-03 0.8079875639 0.0253211370 5171.8381 + 44 -247.5513946061 0.536E-03 0.8081518268 0.0253394064 5238.0557 + 45 -247.5514608752 0.528E-03 0.8082568596 0.0253592581 5329.9230 + 46 -247.5514333256 0.517E-03 0.8082524819 0.0253514452 5355.4323 + 47 -247.5514844824 0.509E-03 0.8086141941 0.0253587333 5521.8985 + 49 -247.5514811761 0.489E-03 0.8081500345 0.0253691328 5583.5890 + 50 -247.5514738102 0.479E-03 0.8083725256 0.0253591371 5770.0809 + 51 -247.5516657317 0.499E-03 0.8094078859 0.0254000571 5870.3798 + 52 -247.5516356631 0.490E-03 0.8094581033 0.0253889853 5913.1410 + 53 -247.5516444928 0.481E-03 0.8096534143 0.0253855055 5977.3559 + 54 -247.5516374190 0.472E-03 0.8097848561 0.0253784292 6093.3162 + 55 -247.5515527790 0.471E-03 0.8092574479 0.0253633965 6136.3770 + 56 -247.5515751409 0.463E-03 0.8095177316 0.0253615793 6156.2059 + 57 -247.5515611919 0.455E-03 0.8097442457 0.0253498027 6163.5640 + 58 -247.5515215744 0.449E-03 0.8096803558 0.0253359984 6312.0778 + 59 -247.5515565077 0.443E-03 0.8099142424 0.0253385720 6320.4970 + 60 -247.5515777696 0.436E-03 0.8099082894 0.0253457569 6371.6320 + 61 -247.5515674138 0.443E-03 0.8101756493 0.0253328807 6443.5231 + 62 -247.5516010211 0.437E-03 0.8107425758 0.0253296515 6591.4289 + 63 -247.5516610251 0.434E-03 0.8108042648 0.0253475840 6671.5040 + 65 -247.5516286792 0.430E-03 0.8106316162 0.0253438817 6683.0078 + 67 -247.5516087453 0.417E-03 0.8103882608 0.0253413798 6734.6514 + 68 -247.5516081640 0.411E-03 0.8103207493 0.0253420351 6800.7810 + 69 -247.5516133935 0.405E-03 0.8105184244 0.0253400319 6924.3510 + 70 -247.5516085280 0.399E-03 0.8105233387 0.0253383781 6932.4620 + 71 -247.5516290649 0.394E-03 0.8108132155 0.0253387982 7055.8060 + 72 -247.5515815263 0.391E-03 0.8106324538 0.0253270464 7082.2210 + 73 -247.5515730050 0.386E-03 0.8105625614 0.0253242334 7120.7752 + 74 -247.5516172566 0.383E-03 0.8107071140 0.0253335884 7314.1677 + 76 -247.5516500643 0.374E-03 0.8109196337 0.0253386291 7337.7860 + 77 -247.5516972030 0.364E-03 0.8109215386 0.0253592936 7462.7196 + 78 -247.5516725186 0.360E-03 0.8106920385 0.0253567620 7597.6574 + 80 -247.5516066454 0.355E-03 0.8100557775 0.0253523399 7734.0734 + 81 -247.5516113467 0.350E-03 0.8101463632 0.0253525774 7776.0210 + 82 -247.5515161074 0.359E-03 0.8094802564 0.0253379236 7824.6789 + 83 -247.5515040376 0.355E-03 0.8091734785 0.0253433530 7844.4165 + 84 -247.5515135914 0.351E-03 0.8093404379 0.0253429462 7948.8629 + 85 -247.5515101334 0.347E-03 0.8094280750 0.0253404561 7986.0280 + 86 -247.5515032248 0.343E-03 0.8095431601 0.0253358915 8125.0490 + 87 -247.5515346588 0.340E-03 0.8097395553 0.0253417744 8211.5105 + 88 -247.5515170163 0.337E-03 0.8096028046 0.0253403167 8241.1149 + 89 -247.5514989533 0.333E-03 0.8094506208 0.0253383226 8277.9850 + 91 -247.5515281221 0.325E-03 0.8094616075 0.0253487506 8418.4040 + 92 -247.5515394528 0.322E-03 0.8096917528 0.0253465308 8427.6904 + 93 -247.5514713237 0.326E-03 0.8091900712 0.0253363701 8502.7760 + 94 -247.5514669197 0.322E-03 0.8092280166 0.0253330414 8540.7780 + 95 -247.5514670165 0.319E-03 0.8093256253 0.0253303869 8588.8921 + 96 -247.5514669676 0.315E-03 0.8094417435 0.0253277032 8701.5949 + 97 -247.5515005792 0.314E-03 0.8096778097 0.0253336855 8756.7510 + 98 -247.5515331406 0.312E-03 0.8098586917 0.0253390580 8885.9039 + 103 -247.5515263709 0.305E-03 0.8097213779 0.0253363657 9003.1168 + 104 -247.5515262973 0.302E-03 0.8097461518 0.0253347308 9099.0480 + 105 -247.5515481113 0.300E-03 0.8100710766 0.0253328594 9203.4710 + 106 -247.5515800586 0.299E-03 0.8102140258 0.0253389355 9246.8893 + 108 -247.5515067114 0.300E-03 0.8101175525 0.0253144497 9267.5290 + 109 -247.5514725020 0.299E-03 0.8098631971 0.0253115464 9348.5692 + 110 -247.5514443415 0.298E-03 0.8095973671 0.0253099221 9371.9474 + 111 -247.5514090624 0.297E-03 0.8093167557 0.0253048390 9561.4618 + 113 -247.5513837195 0.296E-03 0.8091578524 0.0253010631 9623.1350 + 114 -247.5514134068 0.295E-03 0.8093389260 0.0253063085 9691.6830 + 115 -247.5514059371 0.292E-03 0.8091547750 0.0253080327 9735.7093 + 116 -247.5513526501 0.295E-03 0.8088064431 0.0252992010 9802.0051 + 118 -247.5513003800 0.292E-03 0.8084470765 0.0252922151 9817.4685 + 119 -247.5513064509 0.290E-03 0.8084576885 0.0252935427 9851.8581 + 120 -247.5512997473 0.287E-03 0.8083177021 0.0252952473 9941.2906 + 121 -247.5512745795 0.286E-03 0.8080879313 0.0252939264 9959.0295 + 122 -247.5512427263 0.286E-03 0.8077368373 0.0252948813 10090.0854 + 123 -247.5512499985 0.284E-03 0.8077139207 0.0252974212 10113.8871 + 124 -247.5512701235 0.282E-03 0.8078852645 0.0252993565 10286.4591 + 125 -247.5512691155 0.280E-03 0.8079680245 0.0252971802 10332.5220 + 126 -247.5512436678 0.279E-03 0.8077738567 0.0252948027 10417.3766 + 127 -247.5512507091 0.277E-03 0.8077581281 0.0252969321 10443.6080 + 128 -247.5512347143 0.275E-03 0.8075680017 0.0252959962 10585.4811 + 129 -247.5512367883 0.273E-03 0.8074712364 0.0252985427 10609.9153 + 131 -247.5512597594 0.270E-03 0.8075759820 0.0253029858 10657.0394 + 132 -247.5512723731 0.268E-03 0.8077293996 0.0253031379 10707.5029 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.806641 GB ] [ VIRT MEM : 14.084389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25435.246864 s ] [ CPU TIME: 1803140.741066 s ] <<<<< .. + +* Number of generators 5242765 + +.. >>>>> [ RES MEM : 9.806641 GB ] [ VIRT MEM : 14.084389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25435.258016 s ] [ CPU TIME: 1803140.752132 s ] <<<<< .. + +* Number of selectors 5242765 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8388581946326402 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.41368822 +# PT2 -0.13757533 0.00026646 +# rPT2 -0.13418015 0.00025988 +# +# E+PT2 -247.55126355 0.00026646 +# E+rPT2 -247.54786837 0.00025988 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.839692201378463E-003 + E = -247.413688224085 + Variance = 0.807638870652081 + PT norm = 0.159069586464841 + PT2 = -0.137575327429012 + rPT2 = -0.134180149221924 + E+PT2 = -247.551263551514 +/- 2.664570424019458E-004 + E+rPT2 = -247.547868373307 +/- 2.598812329134677E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.665023300452 + Vee = 287.677385301637 + Vecp = 0.000000000000000E+000 + T = 247.051972422834 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1359 -247.54025953 + -0.1369 -247.56006256 + -0.1396 -247.59815117 + -0.1521 -247.59570634 + -0.1890 -247.58355583 + -0.2423 -247.58432219 + -0.3049 -247.58388908 + =========== =================== + +* Number of unique beta determinants 1148801 +* Number of unique alpha determinants 1199136 + +.. >>>>> [ RES MEM : 10.424614 GB ] [ VIRT MEM : 16.734509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26337.703060 s ] [ CPU TIME: 1865867.693038 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 72 +* Memory(Gb) 17.44880843535066 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.4136882250 0.003840 0.358E-03 + 2 -247.4152835115 0.004319 0.138E-04 + 3 -247.4152999409 0.004322 0.242E-05 + 4 -247.4153045986 0.004341 0.560E-06 + 5 -247.4153062827 0.004353 0.794E-07 + 6 -247.4153064641 0.004352 0.999E-08 + 7 -247.4153064898 0.004350 0.150E-08 + 8 -247.4153064933 0.004350 0.249E-09 + 9 -247.4153064938 0.004350 0.284E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 20.063614 GB ] [ VIRT MEM : 28.707653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34374.633864 s ] [ CPU TIME: 2423330.245070 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.376232 GB ] [ VIRT MEM : 16.674435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34375.600334 s ] [ CPU TIME: 2423337.384376 s ] <<<<< .. + +* Energy of state 1 -247.4153064937787 +* S^2 of state 1 0.4349791498420631E-02 +* Saved determinants 10485760 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.052036 GB ] [ VIRT MEM : 13.335644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34509.087037 s ] [ CPU TIME: 2425008.383178 s ] <<<<< .. + +* Number of generators 10485491 + +.. >>>>> [ RES MEM : 9.052036 GB ] [ VIRT MEM : 13.335644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34509.110106 s ] [ CPU TIME: 2425010.040211 s ] <<<<< .. + +* Number of selectors 10485491 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -247.4153064937787 + +.. >>>>> [ RES MEM : 10.089417 GB ] [ VIRT MEM : 14.374054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34516.883040 s ] [ CPU TIME: 2425417.726938 s ] <<<<< .. + +* Number of generators 10485491 + +.. >>>>> [ RES MEM : 10.089417 GB ] [ VIRT MEM : 14.374054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34516.905002 s ] [ CPU TIME: 2425417.748788 s ] <<<<< .. + +* Number of selectors 10485491 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 14271290 +* Number of fragmented tasks 58586 +* Number of threads for PT2 72 +* Memory (Gb) 36.96243975896388 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5513561508 0.167E-02 0.7942441329 0.0251262980 1505.1221 + 4 -247.5508881608 0.123E-02 0.7890077272 0.0251177343 1924.8091 + 5 -247.5505673532 0.944E-03 0.7922865367 0.0248836665 2188.5631 + 6 -247.5514684617 0.122E-02 0.7960588391 0.0250879595 2532.6901 + 7 -247.5516115887 0.103E-02 0.7994461989 0.0250305280 2925.0650 + 8 -247.5512861923 0.957E-03 0.7979944880 0.0249535643 3149.8138 + 9 -247.5511988423 0.845E-03 0.7994365080 0.0248963430 3509.7746 + 10 -247.5509959795 0.781E-03 0.7991925956 0.0248530212 3581.1210 + 11 -247.5514078645 0.821E-03 0.8030176645 0.0248977114 3811.6902 + 12 -247.5512554403 0.764E-03 0.8010434391 0.0248987687 4164.3150 + 13 -247.5515831886 0.777E-03 0.8041331117 0.0249447496 4482.7180 + 14 -247.5515506221 0.719E-03 0.8045378712 0.0249197054 4742.3381 + 15 -247.5515395922 0.669E-03 0.8042102258 0.0249278558 4991.6020 + 16 -247.5515720928 0.626E-03 0.8049489603 0.0249190467 5053.4552 + 17 -247.5517909935 0.628E-03 0.8050470038 0.0249926289 5294.8372 + 18 -247.5518373931 0.593E-03 0.8056673012 0.0249775286 5583.6531 + 19 -247.5518157268 0.561E-03 0.8050043681 0.0249922901 5926.4236 + 20 -247.5517377396 0.538E-03 0.8044412016 0.0249813175 6280.4361 + 22 -247.5517239606 0.535E-03 0.8048843945 0.0249554906 6592.7501 + 23 -247.5516539459 0.516E-03 0.8045175723 0.0249504431 6767.9757 + 24 -247.5517110085 0.497E-03 0.8051180720 0.0249500270 6973.3681 + 25 -247.5515031548 0.521E-03 0.8036865763 0.0249136754 7238.6740 + 26 -247.5516509790 0.522E-03 0.8054616789 0.0249331890 7375.4239 + 27 -247.5518597012 0.545E-03 0.8063749017 0.0249806985 7665.0291 + 28 -247.5518599727 0.525E-03 0.8071337229 0.0249640840 8023.5380 + 29 -247.5519254249 0.510E-03 0.8069350941 0.0249896315 8248.8464 + 30 -247.5520450684 0.508E-03 0.8074870748 0.0250147048 8592.0542 + 31 -247.5521772251 0.509E-03 0.8077759831 0.0250563707 8819.9865 + 32 -247.5521675290 0.492E-03 0.8077827615 0.0250460031 9105.8040 + 33 -247.5521547755 0.477E-03 0.8077872093 0.0250389298 9310.0712 + 34 -247.5522788468 0.479E-03 0.8088750296 0.0250533706 9613.0391 + 35 -247.5522399252 0.467E-03 0.8083591191 0.0250508656 9775.9789 + 36 -247.5522504007 0.454E-03 0.8083805552 0.0250525143 10018.7102 + 37 -247.5521266114 0.459E-03 0.8074347818 0.0250319016 10257.3033 + 39 -247.5522595306 0.413E-03 0.8073409921 0.0250841133 10562.6289 + 40 -247.5523165768 0.406E-03 0.8081264302 0.0250810322 10713.0580 + 41 -247.5522487078 0.402E-03 0.8075577716 0.0250778685 11049.0759 + 42 -247.5522400463 0.392E-03 0.8073389970 0.0250799407 11376.6913 + 43 -247.5522742520 0.385E-03 0.8077137360 0.0250779096 11617.4141 + 44 -247.5522850123 0.376E-03 0.8080255759 0.0250707316 11653.8521 + 45 -247.5523971804 0.384E-03 0.8085913059 0.0250938381 11883.0369 + 46 -247.5524371274 0.378E-03 0.8088264651 0.0251033950 12001.5361 + 47 -247.5522559185 0.412E-03 0.8074798693 0.0250811355 12281.3731 + 48 -247.5521912476 0.409E-03 0.8066266906 0.0250821052 12563.4690 + 49 -247.5522374846 0.415E-03 0.8067308583 0.0250969976 12589.5143 + 50 -247.5522968966 0.411E-03 0.8072263354 0.0251020707 12859.2236 + 51 -247.5522488334 0.406E-03 0.8069411125 0.0250925230 13167.0023 + 52 -247.5521459624 0.411E-03 0.8062216186 0.0250745764 13259.6651 + 53 -247.5521422084 0.403E-03 0.8064197840 0.0250673102 13410.6120 + 54 -247.5520843842 0.400E-03 0.8057302517 0.0250650114 13738.5168 + 55 -247.5520027836 0.401E-03 0.8052395722 0.0250522830 13950.6634 + 56 -247.5520126383 0.394E-03 0.8051042271 0.0250576550 13968.5281 + 58 -247.5519031897 0.376E-03 0.8042555479 0.0250421477 14278.9390 + 60 -247.5518453943 0.366E-03 0.8034078992 0.0250476479 14381.1605 + 61 -247.5518523515 0.360E-03 0.8034894182 0.0250462263 14524.0360 + 62 -247.5518160175 0.356E-03 0.8033428387 0.0250373648 14588.2000 + 63 -247.5518068578 0.350E-03 0.8032566092 0.0250375078 14911.1946 + 64 -247.5518008494 0.344E-03 0.8032126003 0.0250344971 14949.7523 + 67 -247.5519026607 0.340E-03 0.8042036973 0.0250441832 15233.3911 + 68 -247.5519065135 0.335E-03 0.8042342964 0.0250417800 15345.2270 + 69 -247.5519023372 0.337E-03 0.8041737083 0.0250414302 15671.6029 + 71 -247.5517947576 0.336E-03 0.8033637009 0.0250252841 15821.6531 + 72 -247.5518174622 0.332E-03 0.8034881977 0.0250292242 15898.8667 + 73 -247.5519125019 0.341E-03 0.8039411017 0.0250500294 16047.0811 + 74 -247.5518216229 0.349E-03 0.8032402225 0.0250374392 16274.3283 + 75 -247.5518972477 0.352E-03 0.8037298832 0.0250504002 16478.0045 + 76 -247.5519022798 0.348E-03 0.8039055773 0.0250487451 16630.4230 + 77 -247.5518904452 0.343E-03 0.8038754117 0.0250464752 16806.2740 + 78 -247.5518828844 0.339E-03 0.8037268855 0.0250468992 16987.0310 + 80 -247.5518957037 0.342E-03 0.8040998339 0.0250410902 17273.1830 + 81 -247.5518599517 0.340E-03 0.8038354918 0.0250363532 17288.2561 + 82 -247.5518645893 0.335E-03 0.8041075316 0.0250307640 17504.0839 + 83 -247.5518316570 0.332E-03 0.8035642842 0.0250359319 17522.7442 + 84 -247.5518501835 0.328E-03 0.8037968926 0.0250356286 17747.5414 + 85 -247.5519810917 0.350E-03 0.8047315253 0.0250531629 17842.3869 + 86 -247.5519056215 0.354E-03 0.8044021523 0.0250366858 18065.5635 + 87 -247.5519122460 0.350E-03 0.8043175198 0.0250400176 18312.0461 + 89 -247.5519053654 0.343E-03 0.8041261719 0.0250422005 18473.5921 + 90 -247.5519411262 0.341E-03 0.8043306959 0.0250485125 18507.3325 + 91 -247.5518546009 0.348E-03 0.8037954280 0.0250347337 18741.9095 + 92 -247.5519058677 0.348E-03 0.8041892375 0.0250418211 18800.7661 + 93 -247.5519262253 0.345E-03 0.8042015673 0.0250486416 19035.0313 + 96 -247.5519252798 0.335E-03 0.8042092430 0.0250465262 19385.2920 + 97 -247.5519198321 0.332E-03 0.8041485259 0.0250455077 19470.8054 + 98 -247.5518999620 0.329E-03 0.8041039682 0.0250422095 19586.6102 + 100 -247.5519529189 0.325E-03 0.8045238784 0.0250488476 19764.0512 + 103 -247.5519916677 0.330E-03 0.8046432870 0.0250593568 20006.6710 + 104 -247.5519889303 0.327E-03 0.8045756941 0.0250600831 20267.9314 + 105 -247.5520173119 0.325E-03 0.8048012651 0.0250627319 20529.2421 + 107 -247.5520123633 0.319E-03 0.8047725355 0.0250620896 20549.8732 + 109 -247.5520202487 0.313E-03 0.8047349969 0.0250650485 20754.9251 + 110 -247.5520583077 0.313E-03 0.8050211751 0.0250697133 20813.1994 + 111 -247.5520779776 0.310E-03 0.8052085794 0.0250711403 21051.7760 + 112 -247.5520630186 0.308E-03 0.8051637831 0.0250674451 21154.4132 + 113 -247.5520496588 0.306E-03 0.8051230160 0.0250643801 21264.6704 + 114 -247.5519854078 0.310E-03 0.8048304348 0.0250505268 21537.8051 + 115 -247.5519945768 0.307E-03 0.8049135212 0.0250515690 21629.3419 + 118 -247.5520454480 0.305E-03 0.8053090190 0.0250579536 21958.3571 + 120 -247.5520947373 0.307E-03 0.8057019657 0.0250597050 22030.8728 + 121 -247.5521000612 0.305E-03 0.8057122042 0.0250611116 22110.6815 + 122 -247.5520994377 0.302E-03 0.8058120905 0.0250591520 22245.5118 + 123 -247.5521263452 0.301E-03 0.8059718569 0.0250626506 22418.8141 + 124 -247.5521134846 0.299E-03 0.8060750174 0.0250562199 22720.7536 + 125 -247.5521211911 0.297E-03 0.8060585979 0.0250597770 22854.2859 + 126 -247.5521268742 0.294E-03 0.8060627743 0.0250618996 23022.0053 + 127 -247.5521312202 0.292E-03 0.8060359626 0.0250635968 23036.4860 + 128 -247.5521420577 0.290E-03 0.8060526196 0.0250659716 23305.7320 + 129 -247.5521069602 0.290E-03 0.8058545101 0.0250596010 23341.5974 + 131 -247.5521631527 0.288E-03 0.8062194229 0.0250686753 23550.8461 + 132 -247.5521438170 0.287E-03 0.8060854397 0.0250652832 23577.1738 + 133 -247.5521641324 0.285E-03 0.8061647694 0.0250700789 23637.0671 + 134 -247.5521843961 0.284E-03 0.8062932835 0.0250728039 23763.6761 + 135 -247.5521497337 0.284E-03 0.8060881226 0.0250662908 23808.6760 + 136 -247.5522585169 0.291E-03 0.8069246841 0.0250786631 23958.9634 + 137 -247.5522455735 0.289E-03 0.8069037072 0.0250745620 24225.0245 + 138 -247.5522382802 0.287E-03 0.8067207929 0.0250772842 24419.7428 + 139 -247.5522129595 0.286E-03 0.8064810290 0.0250748916 24425.5797 + 140 -247.5521919931 0.285E-03 0.8063149899 0.0250732786 24434.3934 + 141 -247.5521890447 0.283E-03 0.8063022335 0.0250726775 24512.2850 + 142 -247.5522050180 0.281E-03 0.8063748008 0.0250754735 24699.4307 + 143 -247.5521753457 0.281E-03 0.8061743013 0.0250717068 24901.7248 + 144 -247.5521671621 0.279E-03 0.8062270384 0.0250676549 24940.2392 + 145 -247.5521428071 0.278E-03 0.8060881456 0.0250634720 25000.2399 + 146 -247.5521490504 0.276E-03 0.8062161005 0.0250622733 25164.1952 + 147 -247.5521413178 0.275E-03 0.8061571661 0.0250608652 25287.5830 + 148 -247.5521498609 0.273E-03 0.8062445854 0.0250618219 25410.7941 + 149 -247.5521256915 0.272E-03 0.8060868332 0.0250579632 25487.8889 + 150 -247.5521147450 0.270E-03 0.8060522464 0.0250554532 25499.9675 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.092712 GB ] [ VIRT MEM : 17.534119 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60061.729981 s ] [ CPU TIME: 4243937.778765 s ] <<<<< .. + +* Number of generators 10485491 + +.. >>>>> [ RES MEM : 13.092712 GB ] [ VIRT MEM : 17.534119 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60061.754383 s ] [ CPU TIME: 4243937.802494 s ] <<<<< .. + +* Number of selectors 10485491 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.41530649 +# PT2 -0.13680825 0.00027046 +# rPT2 -0.13346424 0.00026384 +# +# E+PT2 -247.55211475 0.00027046 +# E+rPT2 -247.54877074 0.00026384 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 4.349791498420631E-003 + E = -247.415306493779 + Variance = 0.806052246433628 + PT norm = 0.158289144217316 + PT2 = -0.136808251265291 + rPT2 = -0.133464244145298 + E+PT2 = -247.552114745044 +/- 2.704553723248997E-004 + E+rPT2 = -247.548770737924 +/- 2.638446256606431E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.667014109310 + Vee = 287.674134233594 + Vecp = 0.000000000000000E+000 + T = 247.055596030043 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1342 -247.71699613 + -0.1359 -247.58388381 + -0.1369 -247.58373153 + -0.1396 -247.60183939 + -0.1521 -247.59665552 + -0.1890 -247.58424574 + -0.2423 -247.58467413 + =========== =================== + +Wall time: 16:41:37 + diff --git a/pyridine/cc-pvdz/pyridine.natorb.out b/pyridine/cc-pvdz/pyridine.natorb.out new file mode 100644 index 0000000..a4725a4 --- /dev/null +++ b/pyridine/cc-pvdz/pyridine.natorb.out @@ -0,0 +1,240 @@ +Date: 08/11/2020 09:18:22 +=============== +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 : pyridine + + +Task server running : tcp://172.28.1.106:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031131 s ] [ CPU TIME: 0.020392 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.032804 s ] [ CPU TIME: 0.020932 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042955 s ] [ CPU TIME: 0.021783 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043584 s ] [ CPU TIME: 0.022212 s ] <<<<< .. + +* mo_num 109 + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011028 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.193286 s ] [ CPU TIME: 7.750926 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011028 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.214405 s ] [ CPU TIME: 9.205536 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 10485760 +* Dimension of the psi arrays 10485760 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1148801 +* Number of unique alpha determinants 1199136 + Read psi_coef 10485760 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.220573 GB ] [ VIRT MEM : 7.189819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.740402 s ] [ CPU TIME: 3466.013477 s ] <<<<< .. + +* Number of active MOs 103 +* Number of core MOs 6 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 5 6 + Active MOs: + 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 + Core, Inactive and Active MOs: + 1 2 3 4 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 + +.. >>>>> [ RES MEM : 2.220821 GB ] [ VIRT MEM : 7.189819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.742085 s ] [ CPU TIME: 3466.134518 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 2.0000000000 10.0000000000 + 6 2.0000000000 12.0000000000 + 7 1.9886932681 13.9886932681 + 8 1.9865970204 15.9752902885 + 9 1.9857981226 17.9610884111 + 10 1.9820891142 19.9431775254 + 11 1.9819034854 21.9250810108 + 12 1.9805160624 23.9055970732 + 13 1.9789719133 25.8845689865 + 14 1.9772316920 27.8618006785 + 15 1.9770589663 29.8388596448 + 16 1.9749406079 31.8138002527 + 17 1.9738303755 33.7876306282 + 18 1.9732687889 35.7608994172 + 19 1.9703539808 37.7312533980 + 20 1.9431318488 39.6743852468 + 21 1.9377579522 41.6121431989 + 22 0.0555776344 41.6677208333 + 23 0.0441250941 41.7118459274 + 24 0.0198906363 41.7317365637 + 25 0.0168067621 41.7485433257 + 26 0.0160212546 41.7645645804 + 27 0.0142571920 41.7788217724 + 28 0.0141700306 41.7929918030 + 29 0.0129336317 41.8059254347 + 30 0.0123759416 41.8183013763 + 31 0.0107643940 41.8290657704 + 32 0.0104303597 41.8394961301 + 33 0.0101626979 41.8496588280 + 34 0.0100622904 41.8597211183 + 35 0.0088742770 41.8685953954 + 36 0.0070987006 41.8756940960 + 37 0.0064131539 41.8821072499 + 38 0.0063325727 41.8884398226 + 39 0.0052292683 41.8936690909 + 40 0.0051762747 41.8988453656 + 41 0.0050706450 41.9039160107 + 42 0.0049646662 41.9088806769 + 43 0.0047673284 41.9136480053 + 44 0.0045612739 41.9182092792 + 45 0.0045356568 41.9227449361 + 46 0.0044666467 41.9272115828 + 47 0.0044478819 41.9316594647 + 48 0.0041007246 41.9357601893 + 49 0.0037202220 41.9394804113 + 50 0.0037005850 41.9431809963 + 51 0.0034458822 41.9466268784 + 52 0.0032108638 41.9498377423 + 53 0.0031704170 41.9530081592 + 54 0.0027616441 41.9557698033 + 55 0.0024639463 41.9582337496 + 56 0.0024189844 41.9606527340 + 57 0.0021331807 41.9627859147 + 58 0.0021016248 41.9648875395 + 59 0.0020874566 41.9669749961 + 60 0.0020073375 41.9689823336 + 61 0.0019536971 41.9709360307 + 62 0.0018302747 41.9727663054 + 63 0.0016287611 41.9743950666 + 64 0.0015498234 41.9759448900 + 65 0.0014312726 41.9773761625 + 66 0.0012539145 41.9786300770 + 67 0.0012503020 41.9798803790 + 68 0.0012073728 41.9810877518 + 69 0.0011240206 41.9822117723 + 70 0.0010396421 41.9832514144 + 71 0.0010224981 41.9842739125 + 72 0.0009920823 41.9852659948 + 73 0.0009037088 41.9861697036 + 74 0.0008799148 41.9870496184 + 75 0.0008222494 41.9878718678 + 76 0.0008075281 41.9886793959 + 77 0.0007683358 41.9894477317 + 78 0.0007131168 41.9901608484 + 79 0.0006974720 41.9908583204 + 80 0.0006841278 41.9915424483 + 81 0.0006258114 41.9921682596 + 82 0.0005844949 41.9927527545 + 83 0.0005790270 41.9933317815 + 84 0.0005256374 41.9938574189 + 85 0.0004997455 41.9943571644 + 86 0.0004935186 41.9948506831 + 87 0.0004331508 41.9952838339 + 88 0.0004102320 41.9956940659 + 89 0.0004079810 41.9961020470 + 90 0.0004003687 41.9965024157 + 91 0.0003932076 41.9968956233 + 92 0.0003373083 41.9972329315 + 93 0.0003193542 41.9975522857 + 94 0.0003008719 41.9978531576 + 95 0.0002816449 41.9981348025 + 96 0.0002489761 41.9983837786 + 97 0.0002173121 41.9986010907 + 98 0.0002072008 41.9988082915 + 99 0.0001602845 41.9989685761 + 100 0.0001421619 41.9991107380 + 101 0.0001250366 41.9992357746 + 102 0.0001245411 41.9993603157 + 103 0.0001209028 41.9994812185 + 104 0.0001100323 41.9995912508 + 105 0.0001014843 41.9996927351 + 106 0.0000925504 41.9997852855 + 107 0.0000899994 41.9998752849 + 108 0.0000689420 41.9999442269 + 109 0.0000557731 42.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 2.226627 GB ] [ VIRT MEM : 7.280018 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.777698 s ] [ CPU TIME: 3468.655957 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.226627 GB ] [ VIRT MEM : 7.280018 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.778830 s ] [ CPU TIME: 3468.736379 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:02:20 + diff --git a/pyridine/cc-pvdz/pyridine.nofci.out b/pyridine/cc-pvdz/pyridine.nofci.out new file mode 100644 index 0000000..30ea9b0 --- /dev/null +++ b/pyridine/cc-pvdz/pyridine.nofci.out @@ -0,0 +1,3697 @@ +Date: 08/11/2020 09:20:42 +=============== +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 : pyridine + + +Task server running : tcp://172.28.1.106:41279 +* mo_num 109 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.010463 s ] [ CPU TIME: 3.339663 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.015416 s ] [ CPU TIME: 3.665486 s ] <<<<< .. + +* N_int 2 + MO map initialized: 17973010 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.034475 s ] [ CPU TIME: 4.967711 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.036986 s ] [ CPU TIME: 5.140086 s ] <<<<< .. + + AO map initialized : 22247785 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042200 s ] [ CPU TIME: 5.483190 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011497 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045846 s ] [ CPU TIME: 5.723607 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011536 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051453 s ] [ CPU TIME: 6.064060 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011585 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.074059 s ] [ CPU TIME: 7.585251 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011765 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.078101 s ] [ CPU TIME: 7.859871 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011765 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.079471 s ] [ CPU TIME: 7.956143 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013237 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.168818 s ] [ CPU TIME: 12.397240 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013386 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.173307 s ] [ CPU TIME: 12.698262 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013409 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.176676 s ] [ CPU TIME: 12.924182 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.013420 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.179712 s ] [ CPU TIME: 13.127547 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.409999 +C 6.000000 0.000000 1.193268 -0.698884 +C 6.000000 0.000000 -1.193268 -0.698884 +C 6.000000 0.000000 1.139840 0.691474 +C 6.000000 0.000000 -1.139840 0.691474 +N 7.000000 0.000000 0.000000 1.390566 +H 1.000000 0.000000 0.000000 -2.490528 +H 1.000000 0.000000 2.147235 -1.204542 +H 1.000000 0.000000 -2.147235 -1.204542 +H 1.000000 0.000000 2.053520 1.271833 +H 1.000000 0.000000 -2.053520 1.271833 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 137.213602066040 MB + Number of AO integrals : 11653582 + cpu time : 402.884424000000 s + wall time : 6.49391007423401 s ( x 62.0403453996893 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.149853 GB ] [ VIRT MEM : 5.218872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.603754 s ] [ CPU TIME: 411.397540 s ] <<<<< .. + + Buffers : 44.88361 MB / core + 12.17391 % in 3.82236003875732 s 162.565021514893 MB + Molecular integrals provided: + Size of MO map 190.190143585205 MB + Number of MO integrals: 9942166 + cpu time : 391.983342000000 s + wall time : 6.66493082046509 s ( x 58.8128148001763 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.851589 GB ] [ VIRT MEM : 5.981087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.249851 s ] [ CPU TIME: 803.624036 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.851589 GB ] [ VIRT MEM : 5.981087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.251601 s ] [ CPU TIME: 803.748491 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.851631 GB ] [ VIRT MEM : 5.981087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.276695 s ] [ CPU TIME: 805.526885 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.851631 GB ] [ VIRT MEM : 5.981087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.277510 s ] [ CPU TIME: 805.585121 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.854649 GB ] [ VIRT MEM : 5.984074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.298029 s ] [ CPU TIME: 807.042822 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.854721 GB ] [ VIRT MEM : 5.984074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.362636 s ] [ CPU TIME: 811.592812 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.854721 GB ] [ VIRT MEM : 5.984074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.363431 s ] [ CPU TIME: 811.649598 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.854939 GB ] [ VIRT MEM : 5.987061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.364573 s ] [ CPU TIME: 811.724660 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.866013 GB ] [ VIRT MEM : 6.010521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.367017 s ] [ CPU TIME: 811.895130 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.866013 GB ] [ VIRT MEM : 6.010521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.367791 s ] [ CPU TIME: 811.950799 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.866013 GB ] [ VIRT MEM : 6.010521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.390782 s ] [ CPU TIME: 813.579325 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.866013 GB ] [ VIRT MEM : 6.010521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.391610 s ] [ CPU TIME: 813.638555 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 2.026619 GB ] [ VIRT MEM : 7.905060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.017296 s ] [ CPU TIME: 851.492679 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 2.026619 GB ] [ VIRT MEM : 7.905060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.025556 s ] [ CPU TIME: 851.778664 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.029221 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.055339 s ] [ CPU TIME: 852.810861 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.029221 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.056192 s ] [ CPU TIME: 852.870410 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 2.029430 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.061490 s ] [ CPU TIME: 853.219902 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.029430 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.069221 s ] [ CPU TIME: 853.759366 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 2.029598 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.075748 s ] [ CPU TIME: 854.214976 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.029598 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.076585 s ] [ CPU TIME: 854.273360 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.029598 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.078072 s ] [ CPU TIME: 854.377129 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 2.029598 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.078897 s ] [ CPU TIME: 854.434491 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.029598 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.079259 s ] [ CPU TIME: 854.460180 s ] <<<<< .. + +* Nuclear repulsion energy 206.5219773518949 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.029598 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.080517 s ] [ CPU TIME: 854.547575 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.034874 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.086770 s ] [ CPU TIME: 854.984151 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.034874 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.087589 s ] [ CPU TIME: 855.041212 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.034874 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.088594 s ] [ CPU TIME: 855.111373 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.035496 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.103392 s ] [ CPU TIME: 856.137526 s ] <<<<< .. + +* Energy of state 1 -246.7136359821640 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.036091 GB ] [ VIRT MEM : 7.974533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.244244 s ] [ CPU TIME: 866.055947 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.036091 GB ] [ VIRT MEM : 7.974533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.245120 s ] [ CPU TIME: 866.118783 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.036304 GB ] [ VIRT MEM : 7.977520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.246396 s ] [ CPU TIME: 866.202084 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.036304 GB ] [ VIRT MEM : 7.977520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.246768 s ] [ CPU TIME: 866.229145 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 2.036304 GB ] [ VIRT MEM : 7.977520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.247158 s ] [ CPU TIME: 866.256757 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7136359821640 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 103 + Active MOs: + 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 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.038506 GB ] [ VIRT MEM : 7.988247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.288653 s ] [ CPU TIME: 868.504031 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.038525 GB ] [ VIRT MEM : 7.988247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.068261 s ] [ CPU TIME: 880.899743 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.039017 GB ] [ VIRT MEM : 7.988247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.074977 s ] [ CPU TIME: 881.346143 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.039051 GB ] [ VIRT MEM : 7.988251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.136226 s ] [ CPU TIME: 885.504633 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.2251145689166014E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.71363598 +# PT2 -1.06673610 0.00000000 +# rPT2 -0.68952075 0.00000000 +# +# E+PT2 -247.78037208 0.00000000 +# E+rPT2 -247.40315673 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -246.713635982164 + Variance = 2.60336144166780 + PT norm = 0.739641058492779 + PT2 = -1.06673609968820 + rPT2 = -0.689520746525421 + E+PT2 = -247.780372081852 +/- 0.000000000000000E+000 + E+rPT2 = -247.403156728689 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.039051 GB ] [ VIRT MEM : 7.988251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.138644 s ] [ CPU TIME: 885.670689 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 = 206.521977351895 + Ven = -988.593085531101 + Vee = 288.721578342870 + Vecp = 0.000000000000000E+000 + T = 246.635893854172 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.039085 GB ] [ VIRT MEM : 7.988251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.187714 s ] [ CPU TIME: 889.024680 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.039085 GB ] [ VIRT MEM : 7.988251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.190882 s ] [ CPU TIME: 889.238452 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.039085 GB ] [ VIRT MEM : 7.988251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.199978 s ] [ CPU TIME: 889.866710 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.039322 GB ] [ VIRT MEM : 7.988251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.224933 s ] [ CPU TIME: 891.595876 s ] <<<<< .. + +* Energy of state 1 -246.7452716149713 +* S^2 of state 1 0.2766906972706641E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.039494 GB ] [ VIRT MEM : 7.988251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.292301 s ] [ CPU TIME: 896.297323 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 2.039494 GB ] [ VIRT MEM : 7.988251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.292685 s ] [ CPU TIME: 896.324554 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7452716149713 + +.. >>>>> [ RES MEM : 2.043015 GB ] [ VIRT MEM : 7.991238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.299652 s ] [ CPU TIME: 896.815156 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 2.043015 GB ] [ VIRT MEM : 7.991238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.300044 s ] [ CPU TIME: 896.842807 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6464452855288983E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -247.7307941711 0.00 2.5496123610 0.4454907113 0.4921 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.045723 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.811089 s ] [ CPU TIME: 912.722541 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 2.045723 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.811478 s ] [ CPU TIME: 912.749493 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4226414007234718E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.74527161 +# PT2 -0.98552256 0.00000000 +# rPT2 -0.68179100 0.00000000 +# +# E+PT2 -247.73079417 0.00000000 +# E+rPT2 -247.42706261 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 2.766906972706641E-002 + E = -246.745271614971 + Variance = 2.54961236101089 + PT norm = 0.667450905540308 + PT2 = -0.985522556111853 + rPT2 = -0.681790999003404 + E+PT2 = -247.730794171083 +/- 0.000000000000000E+000 + E+rPT2 = -247.427062613975 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.676604537953 + Vee = 288.712672487678 + Vecp = 0.000000000000000E+000 + T = 246.696683083409 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6895 -249.53564603 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.045742 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.860147 s ] [ CPU TIME: 916.105658 s ] <<<<< .. + +* Energy of state 1 -246.7621469348572 +* S^2 of state 1 0.4017275308794879E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 9 +* Number of unique alpha determinants 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.045914 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.922462 s ] [ CPU TIME: 920.460551 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 2.045914 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.922844 s ] [ CPU TIME: 920.488074 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7621469348572 + +.. >>>>> [ RES MEM : 2.045914 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.927245 s ] [ CPU TIME: 920.799065 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 2.045914 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.927622 s ] [ CPU TIME: 920.826089 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6518604978919029E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -247.7048850310 0.00 2.5095718818 0.4078994629 0.5249 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.045918 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.469836 s ] [ CPU TIME: 938.346235 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 2.045918 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.470231 s ] [ CPU TIME: 938.373343 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6553768057860412E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.76214693 +# PT2 -0.94273810 0.00000000 +# rPT2 -0.66960612 0.00000000 +# +# E+PT2 -247.70488503 0.00000000 +# E+rPT2 -247.43175305 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 4.017275308794879E-002 + E = -246.762146934857 + Variance = 2.50957188182479 + PT norm = 0.638670073587425 + PT2 = -0.942738096177510 + rPT2 = -0.669606119628896 + E+PT2 = -247.704885031035 +/- 0.000000000000000E+000 + E+rPT2 = -247.431753054486 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.736812968094 + Vee = 288.708232282968 + Vecp = 0.000000000000000E+000 + T = 246.744456398374 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6818 -247.68951085 + -0.6895 -248.33336428 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.045959 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.696466 s ] [ CPU TIME: 953.890944 s ] <<<<< .. + +* Energy of state 1 -246.7792702801268 +* S^2 of state 1 0.4138365317600762E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 12 +* Number of unique alpha determinants 12 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.046055 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.773065 s ] [ CPU TIME: 959.159600 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 2.046055 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.773445 s ] [ CPU TIME: 959.186464 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7792702801268 + +.. >>>>> [ RES MEM : 2.046055 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.777814 s ] [ CPU TIME: 959.490743 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 2.046055 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.778204 s ] [ CPU TIME: 959.518054 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6626909226179123E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -247.6845921794 0.00 2.4723363812 0.3730602552 0.5153 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.046055 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.310395 s ] [ CPU TIME: 979.856845 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 2.046055 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.310783 s ] [ CPU TIME: 979.883305 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8858552472373975E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.77927028 +# PT2 -0.90532190 0.00000000 +# rPT2 -0.65934608 0.00000000 +# +# E+PT2 -247.68459218 0.00000000 +# E+rPT2 -247.43861636 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 4.138365317600762E-002 + E = -246.779270280127 + Variance = 2.47233638124366 + PT norm = 0.610786587246271 + PT2 = -0.905321899252912 + rPT2 = -0.659346081754768 + E+PT2 = -247.684592179380 +/- 0.000000000000000E+000 + E+rPT2 = -247.438616361882 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.765166010676 + Vee = 288.695604999947 + Vecp = 0.000000000000000E+000 + T = 246.768313378708 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6696 -247.87967661 + -0.6818 -247.77480009 + -0.6895 -248.12779002 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.047535 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.355045 s ] [ CPU TIME: 982.854836 s ] <<<<< .. + +* Energy of state 1 -246.7964890268228 +* S^2 of state 1 0.8893879309329319E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 20 +* Number of unique alpha determinants 21 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.047600 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.429197 s ] [ CPU TIME: 987.875891 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 2.047600 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.429577 s ] [ CPU TIME: 987.902990 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7964890268228 + +.. >>>>> [ RES MEM : 2.047600 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.434197 s ] [ CPU TIME: 988.224777 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 2.047600 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.434576 s ] [ CPU TIME: 988.251629 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6843517720699310E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -247.6705348711 0.00 2.4362396997 0.3500487166 0.6420 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.047604 GB ] [ VIRT MEM : 7.993649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.094242 s ] [ CPU TIME: 1020.649871 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 2.047604 GB ] [ VIRT MEM : 7.993649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.094627 s ] [ CPU TIME: 1020.674856 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1115710564787652 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.79648903 +# PT2 -0.87404584 0.00000000 +# rPT2 -0.64741800 0.00000000 +# +# E+PT2 -247.67053487 0.00000000 +# E+rPT2 -247.44390703 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 8.893879309329319E-003 + E = -246.796489026823 + Variance = 2.43623969969572 + PT norm = 0.591649149954719 + PT2 = -0.874045844298722 + rPT2 = -0.647418003161145 + E+PT2 = -247.670534871122 +/- 0.000000000000000E+000 + E+rPT2 = -247.443907029984 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.785586599118 + Vee = 288.678819019063 + Vecp = 0.000000000000000E+000 + T = 246.788301201337 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6593 -247.73106759 + -0.6696 -247.79711088 + -0.6818 -247.77066819 + -0.6895 -247.99595247 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.048141 GB ] [ VIRT MEM : 8.005531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.142909 s ] [ CPU TIME: 1023.921331 s ] <<<<< .. + +* Energy of state 1 -246.8133272234295 +* S^2 of state 1 0.1384722060008607E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 30 +* Number of unique alpha determinants 31 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.048332 GB ] [ VIRT MEM : 8.005531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.211118 s ] [ CPU TIME: 1028.568085 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 2.048332 GB ] [ VIRT MEM : 8.005531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.211502 s ] [ CPU TIME: 1028.594796 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.8133272234295 + +.. >>>>> [ RES MEM : 2.048332 GB ] [ VIRT MEM : 8.005531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.216020 s ] [ CPU TIME: 1028.909297 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 2.048332 GB ] [ VIRT MEM : 8.005531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.216402 s ] [ CPU TIME: 1028.936097 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7276734709739685E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5184119845 0.165 2.2291023835 0.2561627722 1.0337 + 77 -247.6551786527 0.00 2.3912737536 0.3295666124 1.2730 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.048622 GB ] [ VIRT MEM : 8.005531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.507350 s ] [ CPU TIME: 1106.029132 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 2.048622 GB ] [ VIRT MEM : 8.005531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.507727 s ] [ CPU TIME: 1106.055273 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1341991707246894 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.81332722 +# PT2 -0.84185143 0.00000000 +# rPT2 -0.63317732 0.00000000 +# +# E+PT2 -247.65517865 0.00000000 +# E+rPT2 -247.44650455 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.384722060008607E-002 + E = -246.813327223429 + Variance = 2.39127375358529 + PT norm = 0.574078925267590 + PT2 = -0.841851429255471 + rPT2 = -0.633177323633905 + E+PT2 = -247.655178652685 +/- 0.000000000000000E+000 + E+rPT2 = -247.446504547063 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.792423917827 + Vee = 288.656391842331 + Vecp = 0.000000000000000E+000 + T = 246.800727500172 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6474 -247.56199685 + -0.6593 -247.63547012 + -0.6696 -247.70163257 + -0.6818 -247.71596964 + -0.6895 -247.87562118 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.049309 GB ] [ VIRT MEM : 8.005600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.602043 s ] [ CPU TIME: 1112.502275 s ] <<<<< .. + +* Energy of state 1 -246.8351664766065 +* S^2 of state 1 0.2274361109032776E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 62 +* Number of unique alpha determinants 62 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.049366 GB ] [ VIRT MEM : 8.005600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.671513 s ] [ CPU TIME: 1117.297992 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 2.049366 GB ] [ VIRT MEM : 8.005600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.671904 s ] [ CPU TIME: 1117.325689 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.8351664766065 + +.. >>>>> [ RES MEM : 2.049366 GB ] [ VIRT MEM : 8.005600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.676773 s ] [ CPU TIME: 1117.670274 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 2.049366 GB ] [ VIRT MEM : 8.005600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.677171 s ] [ CPU TIME: 1117.698517 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8143168687820435E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 68 -247.6228659254 0.102E-01 2.3383558984 0.2955564384 1.2713 + 154 -247.6398621294 0.00 2.3404715251 0.3056241795 1.7831 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.050774 GB ] [ VIRT MEM : 8.005600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.480457 s ] [ CPU TIME: 1231.443440 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 2.050774 GB ] [ VIRT MEM : 8.005600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.480859 s ] [ CPU TIME: 1231.470382 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1629496315209411 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.83516648 +# PT2 -0.80469565 0.00000000 +# rPT2 -0.61633023 0.00000000 +# +# E+PT2 -247.63986213 0.00000000 +# E+rPT2 -247.45149671 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 2.274361109032776E-002 + E = -246.835166476606 + Variance = 2.34047152508529 + PT norm = 0.552832867640325 + PT2 = -0.804695652791374 + rPT2 = -0.616330231470419 + E+PT2 = -247.639862129398 +/- 0.000000000000000E+000 + E+rPT2 = -247.451496708077 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.792252029632 + Vee = 288.623078009383 + Vecp = 0.000000000000000E+000 + T = 246.812030191749 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6332 -247.63412880 + -0.6474 -247.60266986 + -0.6593 -247.62779668 + -0.6696 -247.66806716 + -0.6818 -247.68540084 + -0.6895 -247.79799342 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.059002 GB ] [ VIRT MEM : 8.009670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.600078 s ] [ CPU TIME: 1239.659873 s ] <<<<< .. + +* Energy of state 1 -246.8643960124262 +* S^2 of state 1 0.2498217421411620E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 119 +* Number of unique alpha determinants 119 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.059143 GB ] [ VIRT MEM : 8.009670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.672128 s ] [ CPU TIME: 1244.573014 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 2.059143 GB ] [ VIRT MEM : 8.009670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.672511 s ] [ CPU TIME: 1244.601015 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.8643960124262 + +.. >>>>> [ RES MEM : 2.059143 GB ] [ VIRT MEM : 8.009670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.676985 s ] [ CPU TIME: 1244.921596 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 2.059143 GB ] [ VIRT MEM : 8.009670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.677363 s ] [ CPU TIME: 1244.949126 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9876036643981933E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.4891568796 0.149 2.2226538954 0.2083157075 1.1803 + 209 -247.6136328126 0.354E-02 2.2431545302 0.2747700415 2.2080 + 313 -247.6213341934 0.00 2.2690936069 0.2772580982 3.0926 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.059193 GB ] [ VIRT MEM : 8.009670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.789199 s ] [ CPU TIME: 1455.344816 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 2.059193 GB ] [ VIRT MEM : 8.009670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.789579 s ] [ CPU TIME: 1455.369491 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2011371184460323 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.86439601 +# PT2 -0.75693818 0.00000000 +# rPT2 -0.59262743 0.00000000 +# +# E+PT2 -247.62133419 0.00000000 +# E+rPT2 -247.45702344 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.498217421411620E-002 + E = -246.864396012426 + Variance = 2.26909360693829 + PT norm = 0.526553034555020 + PT2 = -0.756938181008366 + rPT2 = -0.592627427514947 + E+PT2 = -247.621334193435 +/- 0.000000000000000E+000 + E+rPT2 = -247.457023439941 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.796342954503 + Vee = 288.576931677995 + Vecp = 0.000000000000000E+000 + T = 246.833037912187 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6163 -247.59520510 + -0.6332 -247.60991048 + -0.6474 -247.60233409 + -0.6593 -247.61579716 + -0.6696 -247.64142256 + -0.6818 -247.65717239 + -0.6895 -247.73485374 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.070366 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.041910 s ] [ CPU TIME: 1473.238644 s ] <<<<< .. + +* Energy of state 1 -246.9013320604292 +* S^2 of state 1 0.3079236649410045E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 211 +* Number of unique alpha determinants 211 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.070366 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.121960 s ] [ CPU TIME: 1478.476771 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 2.070366 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.122344 s ] [ CPU TIME: 1478.504792 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.9013320604292 + +.. >>>>> [ RES MEM : 2.070366 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.127424 s ] [ CPU TIME: 1478.868973 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 2.070366 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.127802 s ] [ CPU TIME: 1478.896430 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1334177255630493E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.4629328183 0.152 2.0518458440 0.1823106163 1.6430 + 210 -247.5967775689 0.502E-02 2.1568883446 0.2453673094 2.6492 + 349 -247.6046128802 0.470E-02 2.1854877606 0.2477169856 3.6622 + 490 -247.6054926283 0.398E-02 2.1892281837 0.2479280098 4.6987 + 613 -247.6065735212 0.356E-02 2.1931600648 0.2482936907 5.7056 + 627 -247.6046887558 0.00 2.1804835882 0.2481859433 5.7765 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.071388 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.923007 s ] [ CPU TIME: 1880.692366 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 2.071388 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.923393 s ] [ CPU TIME: 1880.716803 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2483121872800674 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.90133206 +# PT2 -0.70335670 0.00000000 +# rPT2 -0.56350314 0.00000000 +# +# E+PT2 -247.60468876 0.00000000 +# E+rPT2 -247.46483520 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 3.079236649410045E-002 + E = -246.901332060429 + Variance = 2.18048358822191 + PT norm = 0.498182640523654 + PT2 = -0.703356695343016 + rPT2 = -0.563503137579551 + E+PT2 = -247.604688755772 +/- 0.000000000000000E+000 + E+rPT2 = -247.464835198009 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.788110247469 + Vee = 288.515071898126 + Vecp = 0.000000000000000E+000 + T = 246.849728937019 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5926 -247.61597880 + -0.6163 -247.60731259 + -0.6332 -247.61107342 + -0.6474 -247.60677227 + -0.6593 -247.61368518 + -0.6696 -247.62943311 + -0.6818 -247.64105316 + =========== =================== + +* Number of unique alpha determinants 351 +* Number of unique beta determinants 351 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.071510 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.007487 s ] [ CPU TIME: 1886.286648 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.071510 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.008369 s ] [ CPU TIME: 1886.348423 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.071510 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.009395 s ] [ CPU TIME: 1886.419719 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.071510 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.010079 s ] [ CPU TIME: 1886.467245 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.071510 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.010389 s ] [ CPU TIME: 1886.489140 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2859026193618774E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -246.9013810082 0.030799 0.219E-01 + 2 -246.9470279636 0.040997 0.198E-02 + 3 -246.9477118964 0.040092 0.837E-04 + 4 -246.9477936757 0.040677 0.237E-05 + 5 -246.9477973259 0.040653 0.838E-07 + 6 -246.9477974553 0.040644 0.161E-08 + 7 -246.9477974578 0.040645 0.337E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.072384 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.039123 s ] [ CPU TIME: 1888.510351 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.072384 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.039484 s ] [ CPU TIME: 1888.536015 s ] <<<<< .. + +* Energy of state 1 -246.9477974578121 +* S^2 of state 1 0.4064454746646683E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.072517 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.286674 s ] [ CPU TIME: 1904.920500 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 2.072517 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.287067 s ] [ CPU TIME: 1904.948654 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.9477974578121 + +.. >>>>> [ RES MEM : 2.072601 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.297042 s ] [ CPU TIME: 1905.652489 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 2.072601 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.297449 s ] [ CPU TIME: 1905.681550 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2027509212493896E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5844061203 0.236E-03 2.0623551346 0.2137886777 2.5426 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.070351 GB ] [ VIRT MEM : 8.143494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.588567 s ] [ CPU TIME: 2128.774934 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 2.070351 GB ] [ VIRT MEM : 8.143494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.588967 s ] [ CPU TIME: 2128.799871 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3071470592303417 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.94779746 +# PT2 -0.63694779 0.00043631 +# rPT2 -0.52472073 0.00035944 +# +# E+PT2 -247.58474525 0.00043631 +# E+rPT2 -247.47251818 0.00035944 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 4.064454746646683E-002 + E = -246.947797457812 + Variance = 2.06379368959526 + PT norm = 0.462471191019884 + PT2 = -0.636947787362742 + rPT2 = -0.524720726865076 + E+PT2 = -247.584745245175 +/- 4.363144254722742E-004 + E+rPT2 = -247.472518184677 +/- 3.594379743800672E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.780216488157 + Vee = 288.437549112354 + Vecp = 0.000000000000000E+000 + T = 246.872892566096 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5635 -247.57646795 + -0.5926 -247.59172984 + -0.6163 -247.59466543 + -0.6332 -247.59924779 + -0.6474 -247.59879601 + -0.6593 -247.60392610 + -0.6696 -247.61462116 + =========== =================== + +* Number of unique alpha determinants 558 +* Number of unique beta determinants 558 + +.. >>>>> [ RES MEM : 2.070427 GB ] [ VIRT MEM : 8.143494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.655665 s ] [ CPU TIME: 2133.167568 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5168076604604721E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -246.9478337393 0.040668 0.249E-01 + 2 -247.0046027610 0.051905 0.197E-02 + 3 -247.0054267305 0.050355 0.868E-04 + 4 -247.0055237548 0.051073 0.232E-05 + 5 -247.0055277833 0.051074 0.948E-07 + 6 -247.0055279508 0.051072 0.235E-08 + 7 -247.0055279552 0.051073 0.548E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.070805 GB ] [ VIRT MEM : 8.143494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.689820 s ] [ CPU TIME: 2135.580023 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.070805 GB ] [ VIRT MEM : 8.143494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.690256 s ] [ CPU TIME: 2135.611535 s ] <<<<< .. + +* Energy of state 1 -247.0055279551626 +* S^2 of state 1 0.5107253414450805E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.070827 GB ] [ VIRT MEM : 8.143494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.817117 s ] [ CPU TIME: 2142.572975 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 2.070827 GB ] [ VIRT MEM : 8.143494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.817508 s ] [ CPU TIME: 2142.601456 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 82 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -247.0055279551626 + +.. >>>>> [ RES MEM : 2.070827 GB ] [ VIRT MEM : 8.143494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.825248 s ] [ CPU TIME: 2143.155601 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 2.070827 GB ] [ VIRT MEM : 8.143494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.825632 s ] [ CPU TIME: 2143.183546 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 82 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3413860201835632E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5655048406 0.111E-02 1.9153500363 0.1774931269 4.2996 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.074425 GB ] [ VIRT MEM : 8.143513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.872403 s ] [ CPU TIME: 2486.445252 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 2.074425 GB ] [ VIRT MEM : 8.143513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.872797 s ] [ CPU TIME: 2486.469286 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 82 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3788665816432877 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.00552796 +# PT2 -0.56056894 0.00070514 +# rPT2 -0.47600370 0.00059877 +# +# E+PT2 -247.56609689 0.00070514 +# E+rPT2 -247.48153165 0.00059877 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 5.107253414450805E-002 + E = -247.005527955163 + Variance = 1.91765581529434 + PT norm = 0.421493399741701 + PT2 = -0.560568937709456 + rPT2 = -0.476003698158571 + E+PT2 = -247.566096892872 +/- 7.051409266585806E-004 + E+rPT2 = -247.481531653321 +/- 5.987661217618410E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.777375305916 + Vee = 288.347877395480 + Vecp = 0.000000000000000E+000 + T = 246.901992603378 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5247 -247.56960033 + -0.5635 -247.57232893 + -0.5926 -247.58064636 + -0.6163 -247.58450874 + -0.6332 -247.58864756 + -0.6474 -247.58971827 + -0.6593 -247.59375275 + =========== =================== + +* Number of unique alpha determinants 971 +* Number of unique beta determinants 971 + +.. >>>>> [ RES MEM : 2.074833 GB ] [ VIRT MEM : 8.143513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.929381 s ] [ CPU TIME: 2490.044535 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.9783223271369934E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.0055795271 0.051141 0.271E-01 + 2 -247.0714474641 0.049020 0.208E-02 + 3 -247.0724529442 0.046651 0.852E-04 + 4 -247.0725630041 0.046941 0.181E-05 + 5 -247.0725664757 0.046905 0.766E-07 + 6 -247.0725666107 0.046904 0.215E-08 + 7 -247.0725666147 0.046906 0.459E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.080704 GB ] [ VIRT MEM : 8.149269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.989224 s ] [ CPU TIME: 2494.173874 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.079494 GB ] [ VIRT MEM : 8.146969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.989815 s ] [ CPU TIME: 2494.216289 s ] <<<<< .. + +* Energy of state 1 -247.0725666146931 +* S^2 of state 1 0.4690569364507951E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.078873 GB ] [ VIRT MEM : 8.145813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.181416 s ] [ CPU TIME: 2503.554312 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.078873 GB ] [ VIRT MEM : 8.145813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.181812 s ] [ CPU TIME: 2503.583126 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -247.0725666146931 + +.. >>>>> [ RES MEM : 2.077469 GB ] [ VIRT MEM : 8.145432 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.188916 s ] [ CPU TIME: 2504.092352 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.077469 GB ] [ VIRT MEM : 8.145432 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.189308 s ] [ CPU TIME: 2504.121110 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6186502575874329E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5534231291 0.811E-03 1.7591089809 0.1419418255 8.1230 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.120750 GB ] [ VIRT MEM : 8.184673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.947553 s ] [ CPU TIME: 3123.598405 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.120750 GB ] [ VIRT MEM : 8.184673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.947953 s ] [ CPU TIME: 3123.627598 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4591352435800656 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.07256661 +# PT2 -0.48075319 0.00041482 +# rPT2 -0.42099856 0.00036326 +# +# E+PT2 -247.55331980 0.00041482 +# E+rPT2 -247.49356518 0.00036326 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.690569364507951E-002 + E = -247.072566614693 + Variance = 1.75841479059080 + PT norm = 0.376743225138285 + PT2 = -0.480753187868154 + rPT2 = -0.420998564000870 + E+PT2 = -247.553319802561 +/- 4.148173186326260E-004 + E+rPT2 = -247.493565178694 +/- 3.632581122164515E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.826000039561 + Vee = 288.276344258144 + Vecp = 0.000000000000000E+000 + T = 246.955111814829 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4760 -247.58566743 + -0.5247 -247.57886312 + -0.5635 -247.57750556 + -0.5926 -247.58094239 + -0.6163 -247.58311619 + -0.6332 -247.58576764 + -0.6474 -247.58671292 + =========== =================== + +* Number of unique alpha determinants 1756 +* Number of unique beta determinants 1757 + +.. >>>>> [ RES MEM : 2.119358 GB ] [ VIRT MEM : 8.182755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.017467 s ] [ CPU TIME: 3128.565354 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1889535039663315E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.0725711103 0.046895 0.267E-01 + 2 -247.1433417598 0.043062 0.175E-02 + 3 -247.1443679693 0.041221 0.925E-04 + 4 -247.1444907387 0.041455 0.247E-05 + 5 -247.1444952371 0.041422 0.148E-06 + 6 -247.1444954910 0.041409 0.887E-08 + 7 -247.1444955066 0.041411 0.328E-09 + 8 -247.1444955072 0.041412 0.960E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.132820 GB ] [ VIRT MEM : 8.194233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.162838 s ] [ CPU TIME: 3139.006034 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.128811 GB ] [ VIRT MEM : 8.187344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.163957 s ] [ CPU TIME: 3139.086708 s ] <<<<< .. + +* Energy of state 1 -247.1444955072245 +* S^2 of state 1 0.4141247377706534E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.127197 GB ] [ VIRT MEM : 8.186665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.509931 s ] [ CPU TIME: 3155.443578 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.127197 GB ] [ VIRT MEM : 8.186665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.510343 s ] [ CPU TIME: 3155.473888 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -247.1444955072245 + +.. >>>>> [ RES MEM : 2.126091 GB ] [ VIRT MEM : 8.186665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.520458 s ] [ CPU TIME: 3156.199545 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.126091 GB ] [ VIRT MEM : 8.186665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.520859 s ] [ CPU TIME: 3156.228749 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 10688 +* Number of fragmented tasks 448 +* Number of threads for PT2 72 +* Memory (Gb) 0.1173535764217377 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5441695272 0.652E-03 1.5730597156 0.1091068506 8.2063 + 7 -247.5448567647 0.685E-03 1.5759156056 0.1092869084 9.3662 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.263412 GB ] [ VIRT MEM : 8.319866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.242419 s ] [ CPU TIME: 3918.869851 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.263412 GB ] [ VIRT MEM : 8.319866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.242824 s ] [ CPU TIME: 3918.899151 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5432742691075813 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.14449551 +# PT2 -0.40036126 0.00068542 +# rPT2 -0.36091768 0.00061789 +# +# E+PT2 -247.54485676 0.00068542 +# E+rPT2 -247.50541319 0.00061789 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.141247377706534E-002 + E = -247.144495507224 + Variance = 1.57591560560715 + PT norm = 0.330585705102413 + PT2 = -0.400361257468074 + rPT2 = -0.360917680024751 + E+PT2 = -247.544856764693 +/- 6.854160098040736E-004 + E+rPT2 = -247.505413187249 +/- 6.178888478739344E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.886449516255 + Vee = 288.216868991696 + Vecp = 0.000000000000000E+000 + T = 247.003107665439 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4210 -247.57658650 + -0.4760 -247.58044748 + -0.5247 -247.57861040 + -0.5635 -247.57790737 + -0.5926 -247.57987948 + -0.6163 -247.58135537 + -0.6332 -247.58321070 + =========== =================== + +* Number of unique alpha determinants 3148 +* Number of unique beta determinants 3146 + +.. >>>>> [ RES MEM : 2.264385 GB ] [ VIRT MEM : 8.315960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.456284 s ] [ CPU TIME: 3934.018920 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3658490255475044E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.1445004629 0.041410 0.241E-01 + 2 -247.2154952650 0.034663 0.145E-02 + 3 -247.2164942903 0.033211 0.869E-04 + 4 -247.2166175499 0.033348 0.198E-05 + 5 -247.2166214471 0.033324 0.119E-06 + 6 -247.2166216524 0.033316 0.657E-08 + 7 -247.2166216644 0.033316 0.228E-09 + 8 -247.2166216649 0.033317 0.760E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.281750 GB ] [ VIRT MEM : 8.339752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.822272 s ] [ CPU TIME: 3960.304913 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.273628 GB ] [ VIRT MEM : 8.325882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.823963 s ] [ CPU TIME: 3960.426716 s ] <<<<< .. + +* Energy of state 1 -247.2166216649161 +* S^2 of state 1 0.3331693228921451E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.277874 GB ] [ VIRT MEM : 8.325882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.286554 s ] [ CPU TIME: 3980.303237 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.277874 GB ] [ VIRT MEM : 8.325882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.287003 s ] [ CPU TIME: 3980.335612 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -247.2166216649161 + +.. >>>>> [ RES MEM : 2.270073 GB ] [ VIRT MEM : 8.315159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.301657 s ] [ CPU TIME: 3981.387621 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.270073 GB ] [ VIRT MEM : 8.315159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.302094 s ] [ CPU TIME: 3981.419159 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21680 +* Number of fragmented tasks 600 +* Number of threads for PT2 72 +* Memory (Gb) 0.2282939016819000 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5427586828 0.153E-02 1.3882765430 0.0820242501 10.6824 + 7 -247.5431852480 0.737E-03 1.3893577507 0.0821571181 12.3892 + 9 -247.5432429811 0.700E-03 1.3902102461 0.0821473639 15.2044 + 12 -247.5435687738 0.602E-03 1.3927151689 0.0821759244 17.6869 + 14 -247.5435402021 0.578E-03 1.3921950823 0.0821865757 19.3291 + 15 -247.5433058673 0.588E-03 1.3913673253 0.0821238920 20.6547 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.484257 GB ] [ VIRT MEM : 8.504631 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.815151 s ] [ CPU TIME: 5515.771869 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.484257 GB ] [ VIRT MEM : 8.504631 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.815591 s ] [ CPU TIME: 5515.803670 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6241049373553819 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.21662166 +# PT2 -0.32682519 0.00062254 +# rPT2 -0.30201280 0.00057527 +# +# E+PT2 -247.54344686 0.00062254 +# E+rPT2 -247.51863446 0.00057527 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 3.331693228921451E-002 + E = -247.216621664916 + Variance = 1.39204495049310 + PT norm = 0.286630036510851 + PT2 = -0.326825193184899 + rPT2 = -0.302012795077810 + E+PT2 = -247.543446858101 +/- 6.225361724479228E-004 + E+rPT2 = -247.518634459994 +/- 5.752735511171908E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.880673402482 + Vee = 288.106232508223 + Vecp = 0.000000000000000E+000 + T = 247.035841877448 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3609 -247.58642160 + -0.4210 -247.58197958 + -0.4760 -247.58228987 + -0.5247 -247.58077097 + -0.5635 -247.57994732 + -0.5926 -247.58094009 + -0.6163 -247.58180114 + =========== =================== + +* Number of unique alpha determinants 5693 +* Number of unique beta determinants 5693 + +.. >>>>> [ RES MEM : 2.487606 GB ] [ VIRT MEM : 8.504631 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.027193 s ] [ CPU TIME: 5530.794332 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7126387208700180E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.2166232884 0.033316 0.206E-01 + 2 -247.2836489856 0.023784 0.111E-02 + 3 -247.2846010262 0.022875 0.991E-04 + 4 -247.2847374707 0.022961 0.256E-05 + 5 -247.2847426914 0.022953 0.189E-06 + 6 -247.2847430246 0.022947 0.129E-07 + 7 -247.2847430489 0.022948 0.713E-09 + 8 -247.2847430504 0.022948 0.291E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.525024 GB ] [ VIRT MEM : 8.555912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.129543 s ] [ CPU TIME: 5609.962389 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.508732 GB ] [ VIRT MEM : 8.528072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.132247 s ] [ CPU TIME: 5610.157069 s ] <<<<< .. + +* Energy of state 1 -247.2847430504125 +* S^2 of state 1 0.2294834734172436E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.492077 GB ] [ VIRT MEM : 8.510323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.872984 s ] [ CPU TIME: 5640.607790 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.492077 GB ] [ VIRT MEM : 8.510323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.873487 s ] [ CPU TIME: 5640.644299 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -247.2847430504125 + +.. >>>>> [ RES MEM : 2.492111 GB ] [ VIRT MEM : 8.510323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.887810 s ] [ CPU TIME: 5641.672378 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.492111 GB ] [ VIRT MEM : 8.510323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.888295 s ] [ CPU TIME: 5641.707403 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 54589 +* Number of fragmented tasks 11271 +* Number of threads for PT2 72 +* Memory (Gb) 0.4501745522022247 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5481551026 0.671E-03 1.2155387459 0.0608291431 12.8263 + 6 -247.5488469704 0.973E-03 1.2221978384 0.0608139026 15.0025 + 7 -247.5486532237 0.944E-03 1.2202679916 0.0608175118 16.4288 + 8 -247.5482313273 0.923E-03 1.2176761439 0.0607423975 18.0742 + 9 -247.5474073366 0.117E-02 1.2139736374 0.0605473158 20.0038 + 11 -247.5470676806 0.110E-02 1.2131099810 0.0604588511 21.7039 + 12 -247.5470880092 0.101E-02 1.2134513612 0.0604552895 23.2887 + 13 -247.5470151033 0.857E-03 1.2128516988 0.0604424722 24.4169 + 14 -247.5469188591 0.798E-03 1.2119390066 0.0604385366 26.6298 + 17 -247.5465170510 0.717E-03 1.2097245996 0.0603585887 28.5361 + 18 -247.5461996707 0.748E-03 1.2082053829 0.0602927361 30.2431 + 19 -247.5463408451 0.665E-03 1.2088974757 0.0603275737 31.8018 + 20 -247.5463257199 0.630E-03 1.2090122566 0.0603140351 33.5130 + 22 -247.5462193035 0.565E-03 1.2085894297 0.0602871750 34.8868 + 24 -247.5463049023 0.532E-03 1.2086065246 0.0603280311 37.2147 + 26 -247.5460974303 0.513E-03 1.2075226280 0.0602879904 38.3399 + 27 -247.5461543006 0.491E-03 1.2076261437 0.0603063071 40.7249 + 28 -247.5461707442 0.474E-03 1.2075965957 0.0603152454 41.7685 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.791595 GB ] [ VIRT MEM : 8.755116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.831494 s ] [ CPU TIME: 8634.354682 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.791595 GB ] [ VIRT MEM : 8.755116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.831993 s ] [ CPU TIME: 8634.390432 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6978898822400867 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.28474305 +# PT2 -0.26142769 0.00047362 +# rPT2 -0.24655657 0.00044668 +# +# E+PT2 -247.54617074 0.00047362 +# E+rPT2 -247.53129962 0.00044668 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 2.294834734172436E-002 + E = -247.284743050412 + Variance = 1.20759659565413 + PT norm = 0.245591623203462 + PT2 = -0.261427693776617 + rPT2 = -0.246556573541508 + E+PT2 = -247.546170744189 +/- 4.736168448728934E-004 + E+rPT2 = -247.531299623954 +/- 4.466755023405442E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.881989637165 + Vee = 288.014298893068 + Vecp = 0.000000000000000E+000 + T = 247.060970341790 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3020 -247.58760853 + -0.3609 -247.58706603 + -0.4210 -247.58441484 + -0.4760 -247.58397680 + -0.5247 -247.58267550 + -0.5635 -247.58184592 + -0.5926 -247.58231086 + =========== =================== + +* Number of unique alpha determinants 10431 +* Number of unique beta determinants 10431 + +.. >>>>> [ RES MEM : 2.795559 GB ] [ VIRT MEM : 8.755116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.326655 s ] [ CPU TIME: 8669.829699 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1395819485187531 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.2847438133 0.022948 0.156E-01 + 2 -247.3407319119 0.013949 0.646E-03 + 3 -247.3415456358 0.013507 0.101E-03 + 4 -247.3416620303 0.013593 0.266E-05 + 5 -247.3416677308 0.013588 0.188E-06 + 6 -247.3416680877 0.013584 0.952E-08 + 7 -247.3416681090 0.013584 0.440E-09 + 8 -247.3416681101 0.013584 0.192E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.865147 GB ] [ VIRT MEM : 8.857666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.780038 s ] [ CPU TIME: 8917.840743 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.832172 GB ] [ VIRT MEM : 8.801994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.785193 s ] [ CPU TIME: 8918.211404 s ] <<<<< .. + +* Energy of state 1 -247.3416681100806 +* S^2 of state 1 0.1358374255142987E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.798660 GB ] [ VIRT MEM : 8.764881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.100176 s ] [ CPU TIME: 8969.740926 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.798660 GB ] [ VIRT MEM : 8.764881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.100783 s ] [ CPU TIME: 8969.784910 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -247.3416681100806 + +.. >>>>> [ RES MEM : 2.809219 GB ] [ VIRT MEM : 8.774670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.129695 s ] [ CPU TIME: 8971.860678 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.809219 GB ] [ VIRT MEM : 8.774670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.130292 s ] [ CPU TIME: 8971.903784 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 121024 +* Number of fragmented tasks 16702 +* Number of threads for PT2 72 +* Memory (Gb) 0.8939358532428742 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5515001806 0.218E-02 1.0518005523 0.0444425497 16.8321 + 4 -247.5504846837 0.180E-02 1.0448877606 0.0443148756 19.5748 + 5 -247.5506649184 0.137E-02 1.0450950637 0.0443757446 20.8489 + 6 -247.5507230806 0.111E-02 1.0459791315 0.0443697866 23.8659 + 7 -247.5500991986 0.108E-02 1.0412825076 0.0442992373 25.5605 + 8 -247.5500995173 0.933E-03 1.0423169264 0.0442582813 28.7933 + 9 -247.5500219457 0.823E-03 1.0415072976 0.0442450352 31.3198 + 11 -247.5503668017 0.624E-03 1.0403672719 0.0444194909 34.3916 + 12 -247.5502932727 0.573E-03 1.0393589136 0.0444190276 36.7172 + 13 -247.5503826286 0.534E-03 1.0409620048 0.0444041048 38.5814 + 14 -247.5502628997 0.494E-03 1.0401607474 0.0443847662 40.6675 + 15 -247.5502993705 0.461E-03 1.0403310545 0.0443862679 43.0580 + 17 -247.5501660356 0.415E-03 1.0395215633 0.0443569019 45.3328 + 18 -247.5503678494 0.441E-03 1.0399473895 0.0444206128 46.7319 + 19 -247.5502166667 0.444E-03 1.0386244329 0.0444037925 48.4157 + 20 -247.5502208148 0.421E-03 1.0387435423 0.0444056005 52.4325 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.554268 GB ] [ VIRT MEM : 9.421658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.599129 s ] [ CPU TIME: 12784.091107 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 3.554268 GB ] [ VIRT MEM : 9.421658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.599706 s ] [ CPU TIME: 12784.132525 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7580672511594249 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.34166811 +# PT2 -0.20883118 0.00043023 +# rPT2 -0.19993853 0.00041191 +# +# E+PT2 -247.55049929 0.00043023 +# E+rPT2 -247.54160664 0.00041191 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 1.358374255142987E-002 + E = -247.341668110081 + Variance = 1.03977031582707 + PT norm = 0.210895465435705 + PT2 = -0.208831175297272 + rPT2 = -0.199938529831382 + E+PT2 = -247.550499285378 +/- 4.302332622279191E-004 + E+rPT2 = -247.541606639912 +/- 4.119126649168151E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.876041372934 + Vee = 287.928085376918 + Vecp = 0.000000000000000E+000 + T = 247.084310534041 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2466 -247.58581205 + -0.3020 -247.58669101 + -0.3609 -247.58671042 + -0.4210 -247.58514194 + -0.4760 -247.58469642 + -0.5247 -247.58367888 + -0.5635 -247.58296443 + =========== =================== + +* Number of unique beta determinants 20572 +* Number of unique alpha determinants 20560 + +.. >>>>> [ RES MEM : 3.549343 GB ] [ VIRT MEM : 9.411980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.355700 s ] [ CPU TIME: 12910.032565 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2781826145946980 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.3416692263 0.013584 0.100E-01 + 2 -247.3808843682 0.006825 0.335E-03 + 3 -247.3815714559 0.006608 0.642E-04 + 4 -247.3816375671 0.006646 0.382E-05 + 5 -247.3816445691 0.006652 0.478E-06 + 6 -247.3816453082 0.006651 0.256E-07 + 7 -247.3816453696 0.006652 0.148E-08 + 8 -247.3816453731 0.006652 0.898E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.686874 GB ] [ VIRT MEM : 9.616093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.856497 s ] [ CPU TIME: 13874.390723 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.621063 GB ] [ VIRT MEM : 9.505245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.865408 s ] [ CPU TIME: 13875.031800 s ] <<<<< .. + +* Energy of state 1 -247.3816453731434 +* S^2 of state 1 0.6652014139622411E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.548573 GB ] [ VIRT MEM : 9.431511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.228004 s ] [ CPU TIME: 13942.117898 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.548573 GB ] [ VIRT MEM : 9.431511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.228773 s ] [ CPU TIME: 13942.173682 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -247.3816453731434 + +.. >>>>> [ RES MEM : 3.562523 GB ] [ VIRT MEM : 9.446053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.284600 s ] [ CPU TIME: 13946.182450 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.562523 GB ] [ VIRT MEM : 9.446053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.285371 s ] [ CPU TIME: 13946.238115 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 243161 +* Number of fragmented tasks 21860 +* Number of threads for PT2 72 +* Memory (Gb) 1.781458455324173 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5543961217 0.771E-03 0.9079594491 0.0347286450 30.0591 + 4 -247.5552495904 0.114E-02 0.9131024115 0.0348555323 36.8652 + 5 -247.5551199599 0.871E-03 0.9129567507 0.0347941720 40.0293 + 6 -247.5554023225 0.762E-03 0.9165223661 0.0347882290 42.1201 + 7 -247.5555689024 0.627E-03 0.9188077522 0.0347619748 48.8840 + 8 -247.5549493401 0.839E-03 0.9139611351 0.0346975873 53.6463 + 9 -247.5551917889 0.778E-03 0.9150713810 0.0347546819 59.8753 + 11 -247.5556211305 0.728E-03 0.9183534108 0.0348040466 61.3090 + 12 -247.5552397857 0.769E-03 0.9165153672 0.0347335231 63.6375 + 13 -247.5554503977 0.738E-03 0.9173728542 0.0347881176 64.7357 + 14 -247.5553743743 0.687E-03 0.9187422638 0.0347105431 70.5851 + 15 -247.5554248753 0.710E-03 0.9197816958 0.0346996460 74.5060 + 16 -247.5554852578 0.666E-03 0.9198394287 0.0347213425 76.8753 + 17 -247.5555183492 0.626E-03 0.9206727663 0.0347016138 78.1239 + 18 -247.5554302600 0.596E-03 0.9202771727 0.0346847690 82.5136 + 19 -247.5553887126 0.565E-03 0.9202806905 0.0346683346 86.5979 + 20 -247.5551982166 0.569E-03 0.9189935196 0.0346387096 90.7844 + 21 -247.5550430375 0.544E-03 0.9178486114 0.0346223025 92.5721 + 22 -247.5551414605 0.528E-03 0.9184644242 0.0346363648 96.9026 + 23 -247.5552585474 0.518E-03 0.9193914248 0.0346516835 98.9031 + 24 -247.5552285856 0.497E-03 0.9194036949 0.0346383830 103.1095 + 26 -247.5552401511 0.461E-03 0.9189824534 0.0346630820 105.8781 + 27 -247.5551885249 0.446E-03 0.9189998076 0.0346433712 110.7150 + 28 -247.5552762560 0.439E-03 0.9193090914 0.0346644620 116.6638 + 30 -247.5551940626 0.432E-03 0.9186923961 0.0346589060 119.0492 + 31 -247.5551266759 0.424E-03 0.9178498388 0.0346638777 122.5340 + 32 -247.5550722368 0.414E-03 0.9177237953 0.0346471741 125.1682 + 33 -247.5549826852 0.411E-03 0.9170590426 0.0346343972 127.7200 + 34 -247.5550799430 0.406E-03 0.9176543699 0.0346506297 130.7636 + 35 -247.5551221476 0.397E-03 0.9182308872 0.0346477069 138.1539 + 37 -247.5550770207 0.376E-03 0.9179195266 0.0346434872 141.9381 + 39 -247.5550624250 0.347E-03 0.9177163508 0.0346442678 143.3851 + 40 -247.5551454248 0.348E-03 0.9184289110 0.0346522827 146.1267 + 41 -247.5551184935 0.340E-03 0.9183281556 0.0346470345 147.6941 + 42 -247.5550962209 0.333E-03 0.9184060262 0.0346360180 150.5170 + 43 -247.5550098249 0.336E-03 0.9179046788 0.0346204224 157.6022 + 44 -247.5548966165 0.348E-03 0.9171698697 0.0346035002 160.1827 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.254364 GB ] [ VIRT MEM : 9.916805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 364.199451 s ] [ CPU TIME: 25440.708906 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 4.254364 GB ] [ VIRT MEM : 9.916805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 364.200238 s ] [ CPU TIME: 25440.764929 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7992111742529991 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.38164537 +# PT2 -0.17323252 0.00031976 +# rPT2 -0.16743742 0.00030906 +# +# E+PT2 -247.55487789 0.00031976 +# E+rPT2 -247.54908279 0.00030906 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 6.652014139622411E-003 + E = -247.381645373143 + Variance = 0.916643492652927 + PT norm = 0.186039158127918 + PT2 = -0.173232520938636 + rPT2 = -0.167437416779673 + E+PT2 = -247.554877894082 +/- 3.197599240920753E-004 + E+rPT2 = -247.549082789923 +/- 3.090630753945256E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.856666972865 + Vee = 287.853674270962 + Vecp = 0.000000000000000E+000 + T = 247.099369976865 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1999 -247.58759800 + -0.2466 -247.58660766 + -0.3020 -247.58683957 + -0.3609 -247.58680753 + -0.4210 -247.58566973 + -0.4760 -247.58524772 + -0.5247 -247.58440831 + =========== =================== + +* Number of unique beta determinants 42100 +* Number of unique alpha determinants 41993 + +.. >>>>> [ RES MEM : 4.336391 GB ] [ VIRT MEM : 9.994713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 370.281901 s ] [ CPU TIME: 25877.137426 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5590648241341114 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.3816456227 0.006652 0.536E-02 + 2 -247.4034730679 0.003578 0.373E-03 + 3 -247.4041637329 0.003588 0.463E-04 + 4 -247.4042752439 0.003721 0.130E-04 + 5 -247.4042986420 0.003773 0.295E-05 + 6 -247.4043028106 0.003782 0.142E-06 + 7 -247.4043031475 0.003778 0.109E-07 + 8 -247.4043031743 0.003776 0.905E-09 + 9 -247.4043031765 0.003775 0.716E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.683060 GB ] [ VIRT MEM : 10.374847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 422.620467 s ] [ CPU TIME: 29590.550036 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.390125 GB ] [ VIRT MEM : 10.007160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 422.694143 s ] [ CPU TIME: 29595.841405 s ] <<<<< .. + +* Energy of state 1 -247.4043031764606 +* S^2 of state 1 0.3775254915747955E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.393482 GB ] [ VIRT MEM : 10.007160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 427.211588 s ] [ CPU TIME: 29695.535533 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 4.393482 GB ] [ VIRT MEM : 10.007160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 427.212772 s ] [ CPU TIME: 29695.620901 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -247.4043031764606 + +.. >>>>> [ RES MEM : 4.432503 GB ] [ VIRT MEM : 10.047207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 427.332351 s ] [ CPU TIME: 29704.208770 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 4.432503 GB ] [ VIRT MEM : 10.047207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 427.333492 s ] [ CPU TIME: 29704.291199 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 462084 +* Number of fragmented tasks 25600 +* Number of threads for PT2 72 +* Memory (Gb) 3.556503659486771 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5566936169 0.290E-03 0.8413522753 0.0290922731 61.8216 + 4 -247.5573434881 0.711E-03 0.8447070651 0.0292168073 71.9156 + 5 -247.5577372617 0.683E-03 0.8465092956 0.0293046885 73.5115 + 6 -247.5576355451 0.560E-03 0.8464418872 0.0292643391 88.9808 + 7 -247.5575960470 0.449E-03 0.8456951415 0.0292741407 100.4267 + 8 -247.5571633325 0.593E-03 0.8442460374 0.0291671141 107.2309 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.067543 GB ] [ VIRT MEM : 10.365002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.876917 s ] [ CPU TIME: 37416.349172 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 5.067543 GB ] [ VIRT MEM : 10.365002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.878063 s ] [ CPU TIME: 37416.432664 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8226841229562539 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.40430318 +# PT2 -0.15286016 0.00059256 +# rPT2 -0.14852802 0.00057577 +# +# E+PT2 -247.55716333 0.00059256 +# E+rPT2 -247.55283120 0.00057577 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 3.775254915747955E-003 + E = -247.404303176461 + Variance = 0.844246037353567 + PT norm = 0.170783822587408 + PT2 = -0.152860156024297 + rPT2 = -0.148528022258343 + E+PT2 = -247.557163332485 +/- 5.925626006331655E-004 + E+rPT2 = -247.552831198719 +/- 5.757690782568283E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.843567391121 + Vee = 287.803836122526 + Vecp = 0.000000000000000E+000 + T = 247.113450740239 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1674 -247.58227390 + -0.1999 -247.58560532 + -0.2466 -247.58587501 + -0.3020 -247.58631286 + -0.3609 -247.58643008 + -0.4210 -247.58561642 + -0.4760 -247.58528927 + =========== =================== + +* Number of unique beta determinants 85505 +* Number of unique alpha determinants 85111 + +.. >>>>> [ RES MEM : 5.006245 GB ] [ VIRT MEM : 10.298454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 554.678008 s ] [ CPU TIME: 38765.053964 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.121860243380070 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.4043032058 0.003775 0.228E-02 + 2 -247.4137995324 0.002992 0.313E-03 + 3 -247.4142852773 0.003089 0.636E-04 + 4 -247.4144422441 0.003262 0.264E-04 + 5 -247.4144929689 0.003334 0.194E-05 + 6 -247.4144984021 0.003332 0.244E-06 + 7 -247.4144990319 0.003317 0.385E-07 + 8 -247.4144991270 0.003307 0.525E-08 + 9 -247.4144991393 0.003304 0.645E-09 + 10 -247.4144991411 0.003303 0.912E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.595734 GB ] [ VIRT MEM : 11.007660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 735.549775 s ] [ CPU TIME: 51578.676806 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.980644 GB ] [ VIRT MEM : 10.273762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 735.623968 s ] [ CPU TIME: 51584.005826 s ] <<<<< .. + +* Energy of state 1 -247.4144991411140 +* S^2 of state 1 0.3302872866403163E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.980450 GB ] [ VIRT MEM : 10.270031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 744.371513 s ] [ CPU TIME: 51742.968728 s ] <<<<< .. + +* Number of generators 655356 + +.. >>>>> [ RES MEM : 4.980450 GB ] [ VIRT MEM : 10.270031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 744.373391 s ] [ CPU TIME: 51743.103986 s ] <<<<< .. + +* Number of selectors 655356 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -247.4144991411140 + +.. >>>>> [ RES MEM : 5.058506 GB ] [ VIRT MEM : 10.348652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 744.655995 s ] [ CPU TIME: 51763.400757 s ] <<<<< .. + +* Number of generators 655356 + +.. >>>>> [ RES MEM : 5.058506 GB ] [ VIRT MEM : 10.348652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 744.657832 s ] [ CPU TIME: 51763.533030 s ] <<<<< .. + +* Number of selectors 655356 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 920858 +* Number of fragmented tasks 27986 +* Number of threads for PT2 72 +* Memory (Gb) 7.106630735546350 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5613773833 0.811E-03 0.8255146575 0.0274879349 132.0671 + 4 -247.5613820823 0.377E-03 0.8266134803 0.0274435317 161.7131 + 5 -247.5623311924 0.105E-02 0.8321006583 0.0276299636 168.4500 + 6 -247.5619127532 0.956E-03 0.8284452448 0.0275856322 179.4331 + 7 -247.5619603931 0.810E-03 0.8291108321 0.0275884412 194.3258 + 8 -247.5615187566 0.834E-03 0.8273570660 0.0274805129 206.6033 + 9 -247.5614089818 0.741E-03 0.8258710479 0.0274988691 216.2160 + 11 -247.5616128534 0.615E-03 0.8259493115 0.0275863116 218.1100 + 12 -247.5616319791 0.561E-03 0.8257049058 0.0276044049 242.9256 + 13 -247.5613595083 0.585E-03 0.8239397140 0.0275552090 255.6411 + 14 -247.5610936162 0.605E-03 0.8219532485 0.0275163207 264.4480 + 16 -247.5608262366 0.558E-03 0.8196839843 0.0274931995 267.6560 + 17 -247.5606964828 0.506E-03 0.8195068972 0.0274477659 280.8521 + 18 -247.5605650406 0.495E-03 0.8185975037 0.0274270146 295.5130 + 19 -247.5604050479 0.495E-03 0.8177809782 0.0273937117 315.2000 + 20 -247.5602496418 0.495E-03 0.8167552876 0.0273696500 331.8430 + 21 -247.5600524136 0.511E-03 0.8155118565 0.0273394005 345.1760 + 23 -247.5598058637 0.491E-03 0.8146479781 0.0272741237 356.4656 + 24 -247.5597939991 0.470E-03 0.8150522240 0.0272541549 372.0270 + 27 -247.5599563867 0.549E-03 0.8149051168 0.0273142184 378.1990 + 28 -247.5599046591 0.532E-03 0.8145364290 0.0273049876 413.0360 + 29 -247.5597198385 0.546E-03 0.8131973824 0.0272838428 429.6783 + 32 -247.5601039148 0.607E-03 0.8154178549 0.0273618579 457.4995 + 34 -247.5601066018 0.594E-03 0.8156485306 0.0273571029 463.4270 + 35 -247.5600397919 0.560E-03 0.8153708044 0.0273408094 471.1211 + 36 -247.5599554367 0.550E-03 0.8147140416 0.0273332950 478.6340 + 37 -247.5601085943 0.557E-03 0.8155299210 0.0273611133 496.6911 + 38 -247.5600271910 0.548E-03 0.8151296154 0.0273455795 498.0907 + 39 -247.5600052003 0.534E-03 0.8151481571 0.0273377665 509.2137 + 42 -247.5598567851 0.496E-03 0.8146273749 0.0273025141 528.4260 + 43 -247.5598033234 0.487E-03 0.8142476271 0.0272952627 550.0150 + 44 -247.5597739965 0.477E-03 0.8141493817 0.0272880517 551.1933 + 47 -247.5599406028 0.458E-03 0.8151727946 0.0273141267 567.3200 + 48 -247.5599149446 0.449E-03 0.8150593251 0.0273086038 588.0414 + 49 -247.5599358842 0.441E-03 0.8152180264 0.0273108014 597.6670 + 50 -247.5600300149 0.430E-03 0.8158626224 0.0273227973 607.5670 + 52 -247.5601129063 0.419E-03 0.8164600281 0.0273356272 618.4610 + 53 -247.5601727248 0.415E-03 0.8168176316 0.0273468738 619.5210 + 54 -247.5601745250 0.407E-03 0.8168526862 0.0273471276 621.7371 + 55 -247.5602057474 0.401E-03 0.8169194816 0.0273556848 636.9952 + 58 -247.5603130007 0.381E-03 0.8174577274 0.0273786142 651.7921 + 59 -247.5602739315 0.376E-03 0.8173183574 0.0273690376 654.2284 + 62 -247.5604005521 0.375E-03 0.8180462782 0.0273933142 660.4262 + 63 -247.5605189242 0.387E-03 0.8184976400 0.0274208727 674.4844 + 67 -247.5603979751 0.379E-03 0.8181568391 0.0273887564 682.6670 + 68 -247.5604041701 0.374E-03 0.8182627583 0.0273880150 700.6431 + 69 -247.5603924647 0.368E-03 0.8181643352 0.0273869350 703.9674 + 70 -247.5604399189 0.366E-03 0.8184310457 0.0273964830 714.8620 + 73 -247.5604210083 0.355E-03 0.8182939478 0.0273925594 722.0640 + 74 -247.5604182251 0.350E-03 0.8182477437 0.0273936991 743.2120 + 78 -247.5605063208 0.337E-03 0.8187359150 0.0274088405 750.2384 + 79 -247.5605090413 0.333E-03 0.8188396423 0.0274065594 773.9089 + 80 -247.5604830206 0.330E-03 0.8185760061 0.0274050706 785.1480 + 83 -247.5605291562 0.319E-03 0.8189151550 0.0274120238 794.5980 + 85 -247.5605737995 0.313E-03 0.8193309011 0.0274159024 810.6105 + 87 -247.5606623733 0.304E-03 0.8198199996 0.0274317545 829.9590 + 91 -247.5606333558 0.295E-03 0.8196876067 0.0274241322 837.2090 + 94 -247.5604940989 0.300E-03 0.8190321955 0.0273938059 860.1877 + 97 -247.5605241566 0.294E-03 0.8191489279 0.0274006041 863.6710 + 98 -247.5605424464 0.292E-03 0.8191821274 0.0274066442 870.5481 + 99 -247.5605838727 0.292E-03 0.8194006722 0.0274145174 873.7210 + 101 -247.5604709123 0.291E-03 0.8188855111 0.0273900078 889.4389 + 104 -247.5604864811 0.285E-03 0.8190432011 0.0273906760 904.1017 + 106 -247.5603871300 0.288E-03 0.8184033023 0.0273756328 914.7623 + 107 -247.5603667287 0.286E-03 0.8181962928 0.0273745903 920.6513 + 109 -247.5604392415 0.288E-03 0.8187506591 0.0273833977 929.8858 + 112 -247.5605042800 0.279E-03 0.8190675251 0.0273972383 940.7555 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.628056 GB ] [ VIRT MEM : 10.338570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1692.403040 s ] [ CPU TIME: 119599.643871 s ] <<<<< .. + +* Number of generators 655356 + +.. >>>>> [ RES MEM : 5.628056 GB ] [ VIRT MEM : 10.338570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1692.404862 s ] [ CPU TIME: 119599.773404 s ] <<<<< .. + +* Number of selectors 655356 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8310708739980212 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.41449914 +# PT2 -0.14604273 0.00027900 +# rPT2 -0.14214741 0.00027156 +# +# E+PT2 -247.56054187 0.00027900 +# E+rPT2 -247.55664656 0.00027156 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 3.302872866403163E-003 + E = -247.414499141114 + Variance = 0.819290725774620 + PT norm = 0.165539601941580 + PT2 = -0.146042731345184 + rPT2 = -0.142147414596788 + E+PT2 = -247.560541872459 +/- 2.789970666002027E-004 + E+rPT2 = -247.556646555711 +/- 2.715555326308579E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.837210786456 + Vee = 287.776357105613 + Vecp = 0.000000000000000E+000 + T = 247.124377187834 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1485 -247.64164522 + -0.1674 -247.59500906 + -0.1999 -247.59028338 + -0.2466 -247.58842112 + -0.3020 -247.58795504 + -0.3609 -247.58765644 + -0.4210 -247.58673577 + =========== =================== + +* Number of unique beta determinants 171965 +* Number of unique alpha determinants 169027 + +.. >>>>> [ RES MEM : 4.901531 GB ] [ VIRT MEM : 9.724304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1740.802438 s ] [ CPU TIME: 122974.661391 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.246417127549648 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.4144991420 0.003303 0.971E-03 + 2 -247.4185191358 0.003671 0.114E-03 + 3 -247.4186837511 0.003819 0.238E-04 + 4 -247.4187318055 0.004008 0.721E-05 + 5 -247.4187466748 0.004119 0.670E-06 + 6 -247.4187484523 0.004136 0.163E-06 + 7 -247.4187487703 0.004136 0.262E-07 + 8 -247.4187488380 0.004132 0.369E-08 + 9 -247.4187488477 0.004130 0.510E-09 + 10 -247.4187488492 0.004129 0.980E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.052242 GB ] [ VIRT MEM : 11.114281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2187.929855 s ] [ CPU TIME: 154493.365947 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.821800 GB ] [ VIRT MEM : 9.647961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2188.091011 s ] [ CPU TIME: 154499.519226 s ] <<<<< .. + +* Energy of state 1 -247.4187488491764 +* S^2 of state 1 0.4128656926851714E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.734509 GB ] [ VIRT MEM : 9.555023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2205.591043 s ] [ CPU TIME: 154788.744631 s ] <<<<< .. + +* Number of generators 1310634 + +.. >>>>> [ RES MEM : 4.734509 GB ] [ VIRT MEM : 9.555023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2205.594335 s ] [ CPU TIME: 154788.981501 s ] <<<<< .. + +* Number of selectors 1310634 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -247.4187488491764 + +.. >>>>> [ RES MEM : 4.914883 GB ] [ VIRT MEM : 9.736698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2206.359102 s ] [ CPU TIME: 154843.043098 s ] <<<<< .. + +* Number of generators 1310634 + +.. >>>>> [ RES MEM : 4.914883 GB ] [ VIRT MEM : 9.736698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2206.362343 s ] [ CPU TIME: 154843.276224 s ] <<<<< .. + +* Number of selectors 1310634 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1749575 +* Number of fragmented tasks 29120 +* Number of threads for PT2 72 +* Memory (Gb) 14.20688288353383 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5608882025 0.266E-02 0.7973677195 0.0266822674 240.4830 + 4 -247.5596548734 0.231E-02 0.7898951594 0.0264488169 257.0659 + 5 -247.5613434759 0.251E-02 0.7996452425 0.0267501734 289.0077 + 6 -247.5613021283 0.202E-02 0.7986722755 0.0267650757 334.9323 + 7 -247.5608354811 0.178E-02 0.7958680790 0.0266881265 387.8699 + 10 -247.5603434630 0.128E-02 0.7958102239 0.0265161759 392.5126 + 11 -247.5610718473 0.137E-02 0.7991376067 0.0266631635 434.8882 + 12 -247.5614967448 0.132E-02 0.8008076681 0.0267681351 484.2889 + 14 -247.5617843656 0.118E-02 0.8022359167 0.0268274191 522.3924 + 15 -247.5615441422 0.111E-02 0.8012120756 0.0267695111 527.3279 + 17 -247.5611687751 0.103E-02 0.7989023696 0.0267132872 552.0819 + 19 -247.5611667827 0.919E-03 0.7995709908 0.0266870736 621.9061 + 20 -247.5609967078 0.888E-03 0.7985569438 0.0266615563 632.5309 + 22 -247.5608077797 0.787E-03 0.7982605466 0.0265963222 640.1081 + 23 -247.5611429717 0.825E-03 0.8002902062 0.0266521181 688.5886 + 24 -247.5609413986 0.815E-03 0.7990415910 0.0266166728 699.9439 + 25 -247.5609643881 0.782E-03 0.7992840555 0.0266158177 713.2867 + 27 -247.5610366735 0.736E-03 0.8002082655 0.0266126210 757.7900 + 29 -247.5611249610 0.689E-03 0.8015006587 0.0266032151 774.5441 + 30 -247.5610243225 0.673E-03 0.8015189080 0.0265664820 811.5204 + 31 -247.5608606844 0.678E-03 0.8005149600 0.0265379449 817.0849 + 32 -247.5607854268 0.660E-03 0.7999397986 0.0265277794 830.2379 + 33 -247.5608494068 0.643E-03 0.8001073581 0.0265458991 856.4234 + 34 -247.5607991337 0.626E-03 0.8000543241 0.0265304618 888.7966 + 35 -247.5608024911 0.607E-03 0.8001424499 0.0265277489 900.8629 + 36 -247.5606942764 0.600E-03 0.7995679853 0.0265058312 930.3444 + 37 -247.5608608518 0.573E-03 0.8001082560 0.0265516447 946.4679 + 39 -247.5608544292 0.543E-03 0.8003306388 0.0265377145 975.2229 + 41 -247.5610506080 0.550E-03 0.8019021948 0.0265624166 983.1999 + 42 -247.5609362492 0.549E-03 0.8014912540 0.0265338614 1044.0489 + 46 -247.5607464523 0.508E-03 0.8001432536 0.0265097331 1052.5659 + 47 -247.5606346156 0.509E-03 0.7994235342 0.0264914670 1082.0469 + 48 -247.5605767958 0.499E-03 0.7994124177 0.0264701009 1134.8441 + 50 -247.5605039233 0.481E-03 0.7993211526 0.0264502177 1136.2886 + 51 -247.5604740395 0.473E-03 0.7989829673 0.0264510880 1154.8291 + 54 -247.5605535247 0.435E-03 0.7999494115 0.0264448392 1197.5079 + 55 -247.5605226547 0.428E-03 0.7999216404 0.0264358716 1221.8492 + 56 -247.5604555992 0.426E-03 0.7992753510 0.0264316303 1222.9634 + 58 -247.5605474007 0.425E-03 0.7998581401 0.0264457535 1235.1442 + 60 -247.5605565809 0.414E-03 0.8001434385 0.0264390524 1264.2247 + 62 -247.5606440427 0.418E-03 0.8004779527 0.0264603489 1267.0644 + 63 -247.5606384917 0.412E-03 0.8004152915 0.0264602600 1276.7629 + 67 -247.5606326549 0.405E-03 0.8003512799 0.0264632419 1289.6536 + 68 -247.5606067320 0.400E-03 0.8002717554 0.0264562199 1307.2399 + 69 -247.5605527967 0.398E-03 0.7999576119 0.0264466802 1331.2883 + 71 -247.5607469769 0.410E-03 0.8012840151 0.0264745835 1337.6748 + 72 -247.5607956586 0.407E-03 0.8016066925 0.0264823317 1342.9749 + 74 -247.5608018892 0.396E-03 0.8017156927 0.0264803988 1389.2179 + 76 -247.5607811283 0.392E-03 0.8016948589 0.0264738699 1434.7781 + 77 -247.5608564342 0.394E-03 0.8021237560 0.0264893835 1446.5374 + 79 -247.5608582730 0.384E-03 0.8021087973 0.0264899944 1465.2769 + 80 -247.5608582456 0.380E-03 0.8021516207 0.0264894074 1467.8959 + 82 -247.5608703569 0.370E-03 0.8021300248 0.0264950577 1474.8612 + 84 -247.5608920878 0.364E-03 0.8022115832 0.0264996134 1510.1039 + 85 -247.5609141182 0.361E-03 0.8023516925 0.0265023283 1513.3584 + 86 -247.5609495105 0.358E-03 0.8026170228 0.0265067637 1517.9342 + 89 -247.5610190493 0.356E-03 0.8030767445 0.0265160011 1520.3539 + 90 -247.5610812100 0.357E-03 0.8034852697 0.0265255214 1548.7389 + 91 -247.5610494339 0.355E-03 0.8031453727 0.0265246802 1577.1529 + 92 -247.5610293949 0.352E-03 0.8029265144 0.0265246557 1582.8560 + 95 -247.5610389143 0.344E-03 0.8028555093 0.0265311138 1587.4509 + 97 -247.5610864606 0.339E-03 0.8031198557 0.0265393168 1624.4439 + 98 -247.5610495257 0.337E-03 0.8029394278 0.0265314027 1675.0949 + 103 -247.5610301515 0.327E-03 0.8027052472 0.0265321716 1712.1771 + 107 -247.5610250211 0.322E-03 0.8025836940 0.0265335659 1714.5539 + 108 -247.5610234217 0.319E-03 0.8025140373 0.0265359678 1719.1259 + 109 -247.5610267497 0.316E-03 0.8025104214 0.0265369589 1751.0539 + 112 -247.5610811866 0.315E-03 0.8028899210 0.0265441536 1761.2133 + 113 -247.5610841909 0.312E-03 0.8029434136 0.0265438272 1772.6443 + 114 -247.5611187201 0.311E-03 0.8031908751 0.0265480527 1802.9628 + 118 -247.5611392381 0.302E-03 0.8034253241 0.0265485966 1807.1108 + 122 -247.5610952627 0.296E-03 0.8030636912 0.0265434709 1862.5029 + 124 -247.5610840860 0.292E-03 0.8028756897 0.0265445184 1885.0811 + 125 -247.5611209454 0.292E-03 0.8031207947 0.0265500142 1905.4739 + 126 -247.5611259054 0.289E-03 0.8032968916 0.0265469095 1917.5007 + 128 -247.5612039696 0.285E-03 0.8038354107 0.0265575699 1947.1639 + 129 -247.5611973457 0.283E-03 0.8038700576 0.0265539064 1953.5164 + 134 -247.5612309339 0.276E-03 0.8042130122 0.0265548341 1992.1639 + 137 -247.5612078058 0.272E-03 0.8040812756 0.0265509405 2004.5066 + 139 -247.5612205880 0.266E-03 0.8041755675 0.0265525866 2052.2181 + 142 -247.5611634662 0.264E-03 0.8039196471 0.0265398661 2063.8864 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.246338 GB ] [ VIRT MEM : 10.613270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4275.645694 s ] [ CPU TIME: 302817.164270 s ] <<<<< .. + +* Number of generators 1310634 + +.. >>>>> [ RES MEM : 6.246338 GB ] [ VIRT MEM : 10.613270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4275.649024 s ] [ CPU TIME: 302817.403657 s ] <<<<< .. + +* Number of selectors 1310634 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8352889510556025 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.41874885 +# PT2 -0.14241862 0.00025900 +# rPT2 -0.13873617 0.00025230 +# +# E+PT2 -247.56116747 0.00025900 +# E+rPT2 -247.55748502 0.00025230 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.128656926851714E-003 + E = -247.418748849176 + Variance = 0.803844432347987 + PT norm = 0.162919658244422 + PT2 = -0.142418615890395 + rPT2 = -0.138736167457859 + E+PT2 = -247.561167465067 +/- 2.589982538513172E-004 + E+rPT2 = -247.557485016634 +/- 2.523014627895472E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.838424738861 + Vee = 287.765619506831 + Vecp = 0.000000000000000E+000 + T = 247.132079030959 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1421 -247.59158541 + -0.1485 -247.62592832 + -0.1674 -247.59766527 + -0.1999 -247.59197701 + -0.2466 -247.58959073 + -0.3020 -247.58881199 + -0.3609 -247.58835169 + =========== =================== + +* Number of unique beta determinants 336403 +* Number of unique alpha determinants 338099 + +.. >>>>> [ RES MEM : 6.257885 GB ] [ VIRT MEM : 11.123440 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4379.584372 s ] [ CPU TIME: 310076.001732 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.475483998656273 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.4187488506 0.004129 0.370E-03 + 2 -247.4203585849 0.004557 0.171E-04 + 3 -247.4203901823 0.004559 0.364E-05 + 4 -247.4203951024 0.004583 0.479E-06 + 5 -247.4203961889 0.004595 0.818E-07 + 6 -247.4203963759 0.004592 0.167E-07 + 7 -247.4203964109 0.004593 0.217E-08 + 8 -247.4203964179 0.004592 0.675E-09 + 9 -247.4203964195 0.004591 0.970E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.418411 GB ] [ VIRT MEM : 13.856853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5276.106879 s ] [ CPU TIME: 372700.504969 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.074730 GB ] [ VIRT MEM : 10.925690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5276.368582 s ] [ CPU TIME: 372707.285472 s ] <<<<< .. + +* Energy of state 1 -247.4203964194879 +* S^2 of state 1 0.4591295057888612E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.056126 GB ] [ VIRT MEM : 10.851761 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5311.375549 s ] [ CPU TIME: 373237.899721 s ] <<<<< .. + +* Number of generators 2620858 + +.. >>>>> [ RES MEM : 6.056126 GB ] [ VIRT MEM : 10.851761 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5311.381874 s ] [ CPU TIME: 373238.353929 s ] <<<<< .. + +* Number of selectors 2620858 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -247.4203964194879 + +.. >>>>> [ RES MEM : 6.320259 GB ] [ VIRT MEM : 11.117706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5313.032957 s ] [ CPU TIME: 373340.033365 s ] <<<<< .. + +* Number of generators 2620858 + +.. >>>>> [ RES MEM : 6.320259 GB ] [ VIRT MEM : 11.117706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5313.039196 s ] [ CPU TIME: 373340.481730 s ] <<<<< .. + +* Number of selectors 2620858 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 3362943 +* Number of fragmented tasks 29383 +* Number of threads for PT2 72 +* Memory (Gb) 28.40734141193330 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5635898679 0.101E-02 0.8126549183 0.0265189240 409.5586 + 4 -247.5621467911 0.163E-02 0.8068642878 0.0261622481 481.5205 + 5 -247.5613313350 0.151E-02 0.8000891653 0.0260824421 518.1852 + 6 -247.5627081848 0.189E-02 0.8069053372 0.0263708646 587.8832 + 7 -247.5617278993 0.190E-02 0.7993497409 0.0262539565 646.9615 + 8 -247.5612621076 0.170E-02 0.7959033520 0.0261970241 677.8512 + 9 -247.5609520246 0.153E-02 0.7935717179 0.0261643799 735.2992 + 11 -247.5608611287 0.119E-02 0.7925924814 0.0261773428 762.8532 + 12 -247.5607929440 0.108E-02 0.7908906472 0.0262077260 818.2148 + 13 -247.5609586725 0.101E-02 0.7925596105 0.0262182553 952.5402 + 14 -247.5607930947 0.948E-03 0.7928612427 0.0261537099 960.7852 + 15 -247.5612920205 0.102E-02 0.7970704964 0.0262000160 997.9266 + 17 -247.5614014987 0.934E-03 0.7975244544 0.0262283380 1052.5486 + 19 -247.5612495859 0.847E-03 0.7973943530 0.0261776216 1140.4771 + 20 -247.5610870737 0.820E-03 0.7969080551 0.0261338774 1170.1671 + 22 -247.5614033788 0.781E-03 0.7990139735 0.0261733981 1222.2683 + 23 -247.5615543309 0.761E-03 0.7998359890 0.0262021160 1229.9736 + 24 -247.5613605686 0.754E-03 0.7984879258 0.0261721727 1301.9952 + 25 -247.5614030827 0.725E-03 0.7994713224 0.0261573279 1326.8532 + 26 -247.5613493858 0.698E-03 0.7996868742 0.0261344841 1356.2160 + 27 -247.5612799884 0.675E-03 0.7993063756 0.0261202015 1362.8633 + 28 -247.5612258748 0.653E-03 0.7986739566 0.0261210244 1423.4461 + 29 -247.5613042967 0.634E-03 0.7991774141 0.0261316338 1505.5172 + 30 -247.5614009857 0.620E-03 0.7996970155 0.0261477253 1518.5421 + 31 -247.5613790401 0.616E-03 0.7997311694 0.0261410387 1554.9473 + 32 -247.5613574385 0.596E-03 0.7991126468 0.0261559993 1602.9607 + 33 -247.5612805160 0.583E-03 0.7982897615 0.0261555833 1637.9708 + 34 -247.5612694290 0.566E-03 0.7984014996 0.0261476256 1653.4703 + 35 -247.5613957031 0.564E-03 0.7987173736 0.0261804999 1751.2113 + 38 -247.5613498770 0.538E-03 0.7983316761 0.0261786760 1769.4492 + 39 -247.5613870561 0.525E-03 0.7986547584 0.0261803385 1799.6373 + 41 -247.5615082104 0.533E-03 0.7996450899 0.0261948660 1907.7222 + 42 -247.5614847469 0.521E-03 0.7993639737 0.0261942765 1923.2812 + 43 -247.5614490887 0.516E-03 0.7990789447 0.0261884084 1991.3185 + 44 -247.5615497803 0.515E-03 0.7995423841 0.0262102635 2016.2052 + 47 -247.5611715294 0.528E-03 0.7974093431 0.0261397723 2101.7888 + 48 -247.5612673885 0.530E-03 0.7975744217 0.0261695476 2150.8044 + 50 -247.5613049993 0.520E-03 0.7977514625 0.0261759230 2189.3453 + 51 -247.5613431932 0.512E-03 0.7975144133 0.0261980117 2191.9943 + 53 -247.5614971089 0.499E-03 0.7984202678 0.0262235111 2234.4662 + 54 -247.5615455596 0.492E-03 0.7986717467 0.0262327112 2295.5592 + 58 -247.5614326584 0.465E-03 0.7980558722 0.0262094215 2349.2432 + 60 -247.5615158405 0.455E-03 0.7984680519 0.0262250065 2368.7035 + 63 -247.5614006520 0.440E-03 0.7977432885 0.0262077066 2443.0398 + 65 -247.5614216863 0.426E-03 0.7979576448 0.0262074982 2454.6322 + 68 -247.5615091512 0.424E-03 0.7982982586 0.0262330332 2501.2502 + 69 -247.5615000548 0.417E-03 0.7982570061 0.0262318949 2509.8941 + 71 -247.5616007368 0.412E-03 0.7988014157 0.0262509418 2579.4952 + 72 -247.5616186253 0.407E-03 0.7989766597 0.0262524408 2596.0850 + 74 -247.5616375044 0.396E-03 0.7991273098 0.0262550938 2612.9596 + 75 -247.5616773345 0.393E-03 0.7992742160 0.0262639640 2664.2792 + 77 -247.5615847217 0.388E-03 0.7985531776 0.0262514473 2710.3525 + 79 -247.5616046528 0.386E-03 0.7985495279 0.0262594309 2789.4329 + 80 -247.5616119873 0.381E-03 0.7986442339 0.0262597300 2834.2372 + 84 -247.5615533493 0.370E-03 0.7985376035 0.0262423649 2842.0252 + 85 -247.5615402792 0.366E-03 0.7983665247 0.0262423365 2896.6062 + 87 -247.5615871700 0.360E-03 0.7986262562 0.0262497278 2933.7323 + 88 -247.5615212478 0.362E-03 0.7982842199 0.0262366859 2951.6823 + 89 -247.5615123277 0.352E-03 0.7981384162 0.0262376364 2969.8102 + 91 -247.5615173736 0.353E-03 0.7982870058 0.0262349602 3019.4448 + 92 -247.5615242526 0.349E-03 0.7982813124 0.0262379053 3026.7922 + 94 -247.5615168067 0.344E-03 0.7981698841 0.0262398938 3075.2523 + 96 -247.5614986226 0.337E-03 0.7980579883 0.0262374083 3088.9876 + 97 -247.5615063593 0.333E-03 0.7981065155 0.0262384599 3120.4405 + 98 -247.5615119078 0.330E-03 0.7979977895 0.0262443360 3136.1583 + 100 -247.5615622902 0.327E-03 0.7982304351 0.0262550306 3151.5680 + 103 -247.5615422339 0.327E-03 0.7981653294 0.0262479358 3249.6365 + 105 -247.5615576099 0.322E-03 0.7982941435 0.0262498894 3288.4332 + 111 -247.5614577391 0.314E-03 0.7977038405 0.0262337680 3303.0074 + 113 -247.5615264227 0.306E-03 0.7980861734 0.0262455151 3378.0055 + 114 -247.5615547946 0.305E-03 0.7981555978 0.0262531823 3394.0143 + 115 -247.5615676546 0.303E-03 0.7982362387 0.0262556818 3450.9438 + 118 -247.5615897633 0.300E-03 0.7982451991 0.0262644932 3452.3847 + 120 -247.5616397993 0.309E-03 0.7984219659 0.0262760934 3543.4552 + 124 -247.5617018339 0.307E-03 0.7988846277 0.0262846002 3620.6532 + 126 -247.5616657390 0.304E-03 0.7985756798 0.0262812082 3641.8484 + 127 -247.5616630367 0.301E-03 0.7985635638 0.0262806368 3654.7963 + 128 -247.5616642860 0.299E-03 0.7985735417 0.0262807048 3670.3238 + 129 -247.5616366727 0.298E-03 0.7983996371 0.0262761760 3689.5972 + 133 -247.5616358193 0.291E-03 0.7985056461 0.0262737251 3725.5202 + 134 -247.5616166126 0.290E-03 0.7983967350 0.0262705286 3742.1840 + 136 -247.5616077108 0.279E-03 0.7983806073 0.0262668057 3752.7219 + 137 -247.5615966700 0.277E-03 0.7983180147 0.0262649982 3803.8813 + 138 -247.5615467072 0.280E-03 0.7980693873 0.0262547276 3845.1591 + 141 -247.5615814467 0.277E-03 0.7983869963 0.0262574856 3869.4157 + 143 -247.5615763066 0.275E-03 0.7983236812 0.0262574589 3899.0774 + 145 -247.5615521722 0.271E-03 0.7982082832 0.0262526911 3904.1343 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.641415 GB ] [ VIRT MEM : 12.748501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9227.993894 s ] [ CPU TIME: 652067.085145 s ] <<<<< .. + +* Number of generators 2620858 + +.. >>>>> [ RES MEM : 8.641415 GB ] [ VIRT MEM : 12.748501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9228.000118 s ] [ CPU TIME: 652067.533332 s ] <<<<< .. + +* Number of selectors 2620858 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8367917378964437 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.42039642 +# PT2 -0.14115575 0.00027096 +# rPT2 -0.13754483 0.00026403 +# +# E+PT2 -247.56155217 0.00027096 +# E+rPT2 -247.55794125 0.00026403 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 4.591295057888612E-003 + E = -247.420396419488 + Variance = 0.798208283163164 + PT norm = 0.162026822236207 + PT2 = -0.141155752683694 + rPT2 = -0.137544830726922 + E+PT2 = -247.561552172172 +/- 2.709581434912149E-004 + E+rPT2 = -247.557941250215 +/- 2.640267312667980E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.839434142805 + Vee = 287.761920338188 + Vecp = 0.000000000000000E+000 + T = 247.135140033235 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1387 -247.61061533 + -0.1421 -247.59549666 + -0.1485 -247.62207194 + -0.1674 -247.59894618 + -0.1999 -247.59296266 + -0.2466 -247.59033998 + -0.3020 -247.58939756 + =========== =================== + +* Number of unique beta determinants 617520 +* Number of unique alpha determinants 620518 + +.. >>>>> [ RES MEM : 7.534760 GB ] [ VIRT MEM : 12.617580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9473.231400 s ] [ CPU TIME: 669180.816588 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 72 +* Memory(Gb) 8.786356057971716 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== diff --git a/pyridine/cc-pvdz/pyridine.scf.out b/pyridine/cc-pvdz/pyridine.scf.out new file mode 100644 index 0000000..4d324f3 --- /dev/null +++ b/pyridine/cc-pvdz/pyridine.scf.out @@ -0,0 +1,367 @@ +Date: 07/11/2020 16:36:27 +=============== +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 : pyridine + + +Task server running : tcp://172.28.1.106:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057356 s ] [ CPU TIME: 0.038356 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.075827 s ] [ CPU TIME: 0.039487 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.085834 s ] [ CPU TIME: 0.040417 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097709 s ] [ CPU TIME: 0.041592 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.098377 s ] [ CPU TIME: 0.042035 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010788 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.118866 s ] [ CPU TIME: 0.119356 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011066 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.169180 s ] [ CPU TIME: 2.646338 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011116 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.173735 s ] [ CPU TIME: 2.899237 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011127 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.177212 s ] [ CPU TIME: 3.115880 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.181958 s ] [ CPU TIME: 3.424425 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.192235 s ] [ CPU TIME: 4.116697 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011311 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.196090 s ] [ CPU TIME: 4.375641 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011326 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.199670 s ] [ CPU TIME: 4.618673 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.011326 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.202505 s ] [ CPU TIME: 4.810199 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.409999 +C 6.000000 0.000000 1.193268 -0.698884 +C 6.000000 0.000000 -1.193268 -0.698884 +C 6.000000 0.000000 1.139840 0.691474 +C 6.000000 0.000000 -1.139840 0.691474 +N 7.000000 0.000000 0.000000 1.390566 +H 1.000000 0.000000 0.000000 -2.490528 +H 1.000000 0.000000 2.147235 -1.204542 +H 1.000000 0.000000 -2.147235 -1.204542 +H 1.000000 0.000000 2.053520 1.271833 +H 1.000000 0.000000 -2.053520 1.271833 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011326 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.207573 s ] [ CPU TIME: 5.157847 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011539 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.216065 s ] [ CPU TIME: 5.738441 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011784 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.217785 s ] [ CPU TIME: 5.857504 s ] <<<<< .. + +* mo_num 109 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.303337 s ] [ CPU TIME: 11.782382 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.304140 s ] [ CPU TIME: 11.839218 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.304973 s ] [ CPU TIME: 11.897844 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.329905 s ] [ CPU TIME: 13.638812 s ] <<<<< .. + + AO map initialized : 22247785 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017246 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.333004 s ] [ CPU TIME: 13.855024 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017246 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.333959 s ] [ CPU TIME: 13.921637 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 137.213602066040 MB + Number of AO integrals : 11653582 + cpu time : 405.540702000000 s + wall time : 6.49633693695068 s ( x 62.4260573205978 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.185471 GB ] [ VIRT MEM : 5.331108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.879195 s ] [ CPU TIME: 422.935156 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.189640 GB ] [ VIRT MEM : 5.437916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.885070 s ] [ CPU TIME: 423.348220 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.189640 GB ] [ VIRT MEM : 5.437916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.885556 s ] [ CPU TIME: 423.383192 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.192295 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.019239 s ] [ CPU TIME: 432.262683 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.192295 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.019605 s ] [ CPU TIME: 432.289195 s ] <<<<< .. + +* Nuclear repulsion energy 206.5219773518949 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.196762 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.067841 s ] [ CPU TIME: 435.752971 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.196777 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.070946 s ] [ CPU TIME: 435.975997 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.196815 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.072642 s ] [ CPU TIME: 436.097516 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.196815 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.073425 s ] [ CPU TIME: 436.153651 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.196815 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.074192 s ] [ CPU TIME: 436.208305 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.196815 GB ] [ VIRT MEM : 5.441067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.074666 s ] [ CPU TIME: 436.242278 s ] <<<<< .. + + Energy of the guess = -233.908091775442 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -245.8574818576 -11.9493900822 0.3760568112 0.0000000000 1 + 2 -246.4944588798 -0.6369770222 0.2091324173 0.0000000000 2 + 3 -246.7062012909 -0.2117424111 0.0390091460 0.0000000000 3 + 4 -246.7129606167 -0.0067593257 0.0302799656 0.0000000000 4 + 5 -246.7150074087 -0.0020467920 0.0040237841 0.0000000000 5 + 6 -246.7151355876 -0.0001281789 0.0023073174 0.0000000000 6 + 7 -246.7151658762 -0.0000302886 0.0013897081 0.0000000000 7 + 8 -246.7151815582 -0.0000156820 0.0006621635 0.0000000000 8 + 9 -246.7151834883 -0.0000019301 0.0005813295 0.0000000000 9 + 10 -246.7151837613 -0.0000002729 0.0004515901 0.0000000000 10 + 11 -246.7151839518 -0.0000001906 0.0005724456 0.5000000000 0 + 12 -246.7151841633 -0.0000002115 0.0003423365 0.2500000000 1 + 13 -246.7151843567 -0.0000001934 0.0002628794 0.1250000000 0 + 14 -246.7151845086 -0.0000001518 0.0001875317 0.0625000000 1 + 15 -246.7151846058 -0.0000000973 0.0001269895 0.0312500000 0 + 16 -246.7151846590 -0.0000000531 0.0000838934 0.0156250000 1 + 17 -246.7151847070 -0.0000000480 0.0000098162 0.0078125000 2 + 18 -246.7151847073 -0.0000000004 0.0000038837 0.0039062500 3 + 19 -246.7151847074 -0.0000000001 0.0000007887 0.0019531250 4 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.200386 GB ] [ VIRT MEM : 5.441067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.505145 s ] [ CPU TIME: 698.799543 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -15.5657835949 + 2 -11.2765238179 + 3 -11.2765081786 + 4 -11.2618852085 + 5 -11.2442166924 + 6 -11.2441674523 + 7 -1.2570176858 + 8 -1.0894217961 + 9 -1.0331309314 + 10 -0.8574275889 + 11 -0.8544883602 + 12 -0.7194124821 + 13 -0.6577051152 + 14 -0.6517671832 + 15 -0.5957980625 + 16 -0.5739404479 + 17 -0.5384059037 + 18 -0.5167292701 + 19 -0.4143704944 + 20 -0.3805938559 + 21 -0.3453263285 + 22 0.1172116686 + 23 0.1316190003 + 24 0.1831564921 + 25 0.2146174936 + 26 0.2292380646 + 27 0.2535164528 + 28 0.2609155512 + 29 0.3417111531 + 30 0.3830812773 + 31 0.4356114711 + 32 0.4671573880 + 33 0.4730777167 + 34 0.5524231498 + 35 0.5764545238 + 36 0.6374023997 + 37 0.6667734640 + 38 0.6875606037 + 39 0.7181870492 + 40 0.7244999715 + 41 0.7270358764 + 42 0.7307671174 + 43 0.7336754903 + 44 0.7899717920 + 45 0.8062117276 + 46 0.8136715408 + 47 0.8485291649 + 48 0.8507704580 + 49 0.8782551681 + 50 0.9450735700 + 51 0.9694645050 + 52 0.9923338909 + 53 1.0575167760 + 54 1.0851179444 + 55 1.0874145531 + 56 1.1395414728 + 57 1.1619368786 + 58 1.1673852882 + 59 1.1937595980 + 60 1.2161905613 + 61 1.2247231411 + 62 1.2456731755 + 63 1.2750713295 + 64 1.3145731732 + 65 1.3470909422 + 66 1.3720722000 + 67 1.4383200099 + 68 1.4997172254 + 69 1.5093346140 + 70 1.5618802212 + 71 1.7436798372 + 72 1.7471093452 + 73 1.7482185565 + 74 1.7693992023 + 75 1.8441205875 + 76 1.8455021256 + 77 1.8894749883 + 78 1.8999878165 + 79 1.9116263465 + 80 1.9227591919 + 81 1.9699688522 + 82 1.9940620263 + 83 2.0217630694 + 84 2.0261693916 + 85 2.0666324297 + 86 2.1316398819 + 87 2.1632623008 + 88 2.1763591810 + 89 2.2226060436 + 90 2.2362683131 + 91 2.2742058559 + 92 2.2756486722 + 93 2.2946976256 + 94 2.3621539812 + 95 2.4289603689 + 96 2.5418393150 + 97 2.6493480566 + 98 2.7336092539 + 99 2.7740917288 + 100 2.7907588375 + 101 2.8051936289 + 102 2.8221597204 + 103 2.9112055197 + 104 3.0515419774 + 105 3.0941454079 + 106 3.2199459899 + 107 3.2723192754 + 108 3.3028320836 + 109 3.9126253208 +======== ================ + + +.. >>>>> [ RES MEM : 0.200634 GB ] [ VIRT MEM : 5.611435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.512743 s ] [ CPU TIME: 699.333682 s ] <<<<< .. + +* SCF energy -246.7151847074139 + +.. >>>>> [ RES MEM : 0.200737 GB ] [ VIRT MEM : 5.611435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.629106 s ] [ CPU TIME: 706.742596 s ] <<<<< .. + +Wall time: 0:00:16 + diff --git a/pyridine/cc-pvdz/slurm-490268.out b/pyridine/cc-pvdz/slurm-490268.out new file mode 100644 index 0000000..ee59b1b --- /dev/null +++ b/pyridine/cc-pvdz/slurm-490268.out @@ -0,0 +1,6816 @@ ++ INPUT=pyridine ++ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc +++ QP_ROOT=/NOT/FOUND +++ case "$(ps -p $$ -ocomm=)" in ++++ ps -p 8678 -ocomm= ++++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]' +++ QP_ROOT=/users/p18005/veril/tmpdir/qp2 ++++ cd /users/p18005/veril/tmpdir/qp2 ++++ pwd -P +++ export QP_ROOT=/tmpdir/veril/qp2 +++ QP_ROOT=/tmpdir/veril/qp2 +++ WD=/users/p18005/veril/tmpdir/Ec/pyridine/cc-pvdz +++ cd /tmpdir/veril/qp2/etc +++ for SCRIPT in '*.rc' +++ source 00.qp_root.rc ++++ export QP_ROOT=/tmpdir/veril/qp2 ++++ QP_ROOT=/tmpdir/veril/qp2 +++ for SCRIPT in '*.rc' +++ source autocomplete.rc +++++ ps -p 8678 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ for SCRIPT in '*.rc' +++ source configure.rc ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 8678 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ complete -F _configure_Complete configure +++ for SCRIPT in '*.rc' +++ source ezfio.rc ++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 8678 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh +++ for SCRIPT in '*.rc' +++ source irpf90.rc ++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 ++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 ++++ export PATH=/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/bin:/olympe1/p18005/veril/git/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ PATH=/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/bin:/olympe1/p18005/veril/git/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 8678 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash +++ for SCRIPT in '*.rc' +++ source libraries.rc ++++ QP_LIB= +++ for SCRIPT in '*.rc' +++ source local.rc +++ for SCRIPT in '*.rc' +++ source ninja.rc ++++ export NINJA=/tmpdir/veril/qp2/bin/ninja ++++ NINJA=/tmpdir/veril/qp2/bin/ninja +++ for SCRIPT in '*.rc' +++ source ocaml.rc ++++ [[ -z /olympe1/p18005/veril/git/qp2/external/opam ]] ++++ source /olympe1/p18005/veril/git/qp2/external/opam/opam-init/init.sh +++ for SCRIPT in '*.rc' +++ source paths.rc ++++ QP_PYTHON= ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ezfio.rc +++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++++ ps -p 8678 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source irpf90.rc +++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 +++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 +++++ export PATH=/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/bin:/olympe1/p18005/veril/git/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ PATH=/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/bin:/olympe1/p18005/veril/git/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++++ ps -p 8678 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ninja.rc +++++ export NINJA=/tmpdir/veril/qp2/bin/ninja +++++ NINJA=/tmpdir/veril/qp2/bin/ninja ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ocaml.rc +++++ [[ -z /olympe1/p18005/veril/git/qp2/external/opam ]] +++++ source /olympe1/p18005/veril/git/qp2/external/opam/opam-init/init.sh ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile +++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile +++++ eval 'value_1=${PYTHONPATH}' ++++++ value_1=/olympe1/p18005/veril/git/qp2/external/ezfio/Python::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile: +++++ [[ -z /olympe1/p18005/veril/git/qp2/external/ezfio/Python::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile: ]] +++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/external/ezfio/Python::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile: ++++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/external/ezfio/Python::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile: ++++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/external/ezfio/Python::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile: +++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml +++++ eval 'value_1=${PATH}' ++++++ value_1=/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/bin:/olympe1/p18005/veril/git/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ [[ -z /olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/bin:/olympe1/p18005/veril/git/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]] +++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/bin:/olympe1/p18005/veril/git/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/bin:/olympe1/p18005/veril/git/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/bin:/olympe1/p18005/veril/git/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib +++++ eval 'value_1=${LD_LIBRARY_PATH}' ++++++ value_1=/olympe1/p18005/veril/git/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib +++++ [[ -z /olympe1/p18005/veril/git/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ]] +++++ echo /tmpdir/veril/qp2/lib:/olympe1/p18005/veril/git/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ++++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/olympe1/p18005/veril/git/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ++++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/olympe1/p18005/veril/git/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib +++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64 +++++ eval 'value_1=${LIBRARY_PATH}' ++++++ value_1=/olympe1/p18005/veril/git/qp2/lib:/olympe1/p18005/veril/git/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ [[ -z /olympe1/p18005/veril/git/qp2/lib:/olympe1/p18005/veril/git/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]] +++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/olympe1/p18005/veril/git/qp2/lib:/olympe1/p18005/veril/git/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/olympe1/p18005/veril/git/qp2/lib:/olympe1/p18005/veril/git/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/olympe1/p18005/veril/git/qp2/lib:/olympe1/p18005/veril/git/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include +++++ eval 'value_1=${C_INCLUDE_PATH}' ++++++ value_1=/olympe1/p18005/veril/git/qp2/include: +++++ [[ -z /olympe1/p18005/veril/git/qp2/include: ]] +++++ echo /tmpdir/veril/qp2/include:/olympe1/p18005/veril/git/qp2/include: ++++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/olympe1/p18005/veril/git/qp2/include: ++++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/olympe1/p18005/veril/git/qp2/include: +++ for SCRIPT in '*.rc' +++ source qp.rc +++++ ps -p 8678 -ocomm= ++++ [[ slurm_script == \z\s\h ]] ++++ source /tmpdir/veril/qp2/etc/ezfio.rc +++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++++ ps -p 8678 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh ++++ complete -F _qp_Complete qp +++ cd /users/p18005/veril/tmpdir/Ec/pyridine/cc-pvdz +++ [[ -z /tmpdir/veril/qp2 ]] ++ set -e ++ qp set_file pyridine ++ case $1 in ++ [[ -d pyridine ]] ++ ezfio set_file pyridine ++ case $1 in ++ shift ++ _ezfio_set_file pyridine ++ _require_first_argument pyridine ++ [[ -z pyridine ]] ++ return 0 ++ [[ ! -d pyridine ]] ++ export EZFIO_FILE=pyridine ++ EZFIO_FILE=pyridine ++ _ezfio_info 'Set file pyridine' ++ : ++ return 0 ++ qp set determinants n_states 1 ++ case $1 in ++ ezfio set determinants n_states 1 ++ case $1 in ++ shift ++ _ezfio_set determinants n_states 1 ++ _require_ezfio_file ++ [[ -z pyridine ]] ++ [[ ! -d pyridine ]] ++ _require_first_argument determinants n_states 1 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_states 1 ++ [[ -z n_states ]] ++ [[ -z 1 ]] ++ echo 1 ++ _ezfio_py set determinants n_states ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states ++ return 0 ++ qp set determinants read_wf True ++ case $1 in ++ ezfio set determinants read_wf True ++ case $1 in ++ shift ++ _ezfio_set determinants read_wf True ++ _require_ezfio_file ++ [[ -z pyridine ]] ++ [[ ! -d pyridine ]] ++ _require_first_argument determinants read_wf True ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants read_wf True ++ [[ -z read_wf ]] ++ [[ -z True ]] ++ echo True ++ _ezfio_py set determinants read_wf ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf ++ return 0 ++ qp set determinants s2_eig False ++ case $1 in ++ ezfio set determinants s2_eig False ++ case $1 in ++ shift ++ _ezfio_set determinants s2_eig False ++ _require_ezfio_file ++ [[ -z pyridine ]] ++ [[ ! -d pyridine ]] ++ _require_first_argument determinants s2_eig False ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants s2_eig False ++ [[ -z s2_eig ]] ++ [[ -z False ]] ++ _ezfio_py set determinants s2_eig ++ echo False ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig ++ return 0 ++ qp set determinants n_det_max 1e7 ++ case $1 in ++ ezfio set determinants n_det_max 1e7 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e7 ++ _require_ezfio_file ++ [[ -z pyridine ]] ++ [[ ! -d pyridine ]] ++ _require_first_argument determinants n_det_max 1e7 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e7 ++ [[ -z n_det_max ]] ++ [[ -z 1e7 ]] ++ echo 1e7 ++ _ezfio_py set determinants n_det_max ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max ++ return 0 ++ qp run scf ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' pyridine +++ qp_run scf pyridine + 0.01 % in 1 seconds + + unset COMMAND ++ qp set_frozen_core ++ case $1 in ++ which qp_set_frozen_core ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' pyridine +++ qp_set_frozen_core pyridine ++ unset COMMAND ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' pyridine +++ qp_run fci pyridine + 0.01 % in 1 seconds + 50.00 % in 1 seconds + 16.67 % in 1 seconds + 9.09 % in 1 seconds + 4.76 % in 0 seconds + 2.44 % in 0 seconds + 1.23 % in 1 seconds + 0.62 % in 0 seconds + 0.31 % in 1 seconds + 0.16 % in 0 seconds + 0.08 % in 1 seconds + 0.04 % in 0 seconds + 0.02 % in 0 seconds +18.88 % in 10 seconds + 0.01 % in 0 seconds + 8.89 % in 10 seconds + 0.00 % in 1 seconds + 4.58 % in 11 seconds + 0.00 % in 1 seconds + 2.10 % in 11 seconds + 4.54 % in 21 seconds + 7.08 % in 31 seconds + 0.00 % in 1 seconds + 0.82 % in 11 seconds + 1.97 % in 21 seconds + 3.11 % in 31 seconds + 4.31 % in 41 seconds + 5.46 % in 51 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 0.00 % in 1 seconds + 0.31 % in 11 seconds + 0.74 % in 21 seconds + 1.29 % in 31 seconds + 1.85 % in 41 seconds + 2.34 % in 51 seconds + 2.85 % in 61 seconds + 3.34 % in 71 seconds + 3.88 % in 81 seconds + 4.40 % in 91 seconds + 4.91 % in 101 seconds + 5.44 % in 111 seconds + 6.01 % in 121 seconds + 6.48 % in 131 seconds + 6.99 % in 141 seconds + 7.47 % in 151 seconds + 7.97 % in 161 seconds + 8.27 % in 173 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 0.00 % in 2 seconds + 0.09 % in 12 seconds + 0.24 % in 22 seconds + 0.48 % in 32 seconds + 0.72 % in 42 seconds + 1.00 % in 52 seconds + 1.23 % in 63 seconds + 1.51 % in 73 seconds + 1.74 % in 83 seconds + 1.99 % in 93 seconds + 2.23 % in 103 seconds + 2.49 % in 113 seconds + 2.73 % in 123 seconds + 2.99 % in 133 seconds + 3.20 % in 143 seconds + 3.43 % in 153 seconds + 3.68 % in 163 seconds + 3.89 % in 173 seconds + 4.15 % in 183 seconds + 4.41 % in 193 seconds + 4.68 % in 203 seconds + 4.91 % in 213 seconds + 5.15 % in 223 seconds + 5.35 % in 233 seconds + 5.52 % in 243 seconds + 5.78 % in 253 seconds + 6.01 % in 263 seconds + 6.28 % in 273 seconds + 6.43 % in 283 seconds + 6.64 % in 293 seconds + 6.87 % in 303 seconds + 7.10 % in 313 seconds + 7.32 % in 323 seconds + 7.52 % in 333 seconds + 7.74 % in 343 seconds + 7.93 % in 353 seconds + 8.13 % in 363 seconds + 8.31 % in 373 seconds + 8.52 % in 383 seconds + 8.73 % in 393 seconds + 8.96 % in 403 seconds + 9.16 % in 413 seconds + 9.40 % in 423 seconds + 9.61 % in 433 seconds + 9.81 % in 444 seconds +10.05 % in 454 seconds +10.27 % in 464 seconds +10.44 % in 474 seconds +10.69 % in 484 seconds +10.85 % in 494 seconds +11.07 % in 504 seconds +11.22 % in 514 seconds +11.50 % in 524 seconds +11.58 % in 534 seconds +11.61 % in 544 seconds + 5.56 % in 2 seconds +27.78 % in 12 seconds +72.22 % in 22 seconds + 5.56 % in 1 seconds +27.78 % in 11 seconds +72.22 % in 21 seconds + 5.56 % in 2 seconds +27.78 % in 12 seconds +72.22 % in 22 seconds + 5.56 % in 2 seconds +27.78 % in 12 seconds +72.22 % in 22 seconds + 5.56 % in 2 seconds +27.78 % in 12 seconds +72.22 % in 22 seconds + 5.56 % in 2 seconds +27.78 % in 12 seconds +72.22 % in 22 seconds + 5.56 % in 1 seconds +27.78 % in 11 seconds +72.22 % in 22 seconds + 5.56 % in 2 seconds +27.78 % in 12 seconds +72.22 % in 22 seconds + 5.56 % in 2 seconds +27.78 % in 12 seconds +72.22 % in 22 seconds + 5.56 % in 1 seconds +27.78 % in 11 seconds +72.22 % in 21 seconds + 0.00 % in 5 seconds + 0.00 % in 15 seconds + 0.08 % in 25 seconds + 0.17 % in 35 seconds + 0.31 % in 46 seconds + 0.35 % in 56 seconds + 0.49 % in 66 seconds + 0.62 % in 76 seconds + 0.67 % in 86 seconds + 0.82 % in 96 seconds + 0.93 % in 106 seconds + 1.01 % in 117 seconds + 1.15 % in 127 seconds + 1.27 % in 138 seconds + 1.39 % in 148 seconds + 1.50 % in 158 seconds + 1.60 % in 168 seconds + 1.73 % in 178 seconds + 1.81 % in 188 seconds + 1.94 % in 198 seconds + 2.05 % in 208 seconds + 2.17 % in 218 seconds + 2.26 % in 228 seconds + 2.38 % in 239 seconds + 2.48 % in 249 seconds + 2.61 % in 259 seconds + 2.67 % in 269 seconds + 2.81 % in 279 seconds + 2.93 % in 290 seconds + 3.07 % in 301 seconds + 3.18 % in 311 seconds + 3.28 % in 321 seconds + 3.36 % in 331 seconds + 3.48 % in 341 seconds + 3.59 % in 351 seconds + 3.69 % in 361 seconds + 3.80 % in 371 seconds + 3.90 % in 381 seconds + 4.00 % in 391 seconds + 4.15 % in 401 seconds + 4.26 % in 412 seconds + 4.38 % in 423 seconds + 4.51 % in 433 seconds + 4.58 % in 443 seconds + 4.67 % in 453 seconds + 4.82 % in 463 seconds + 4.93 % in 473 seconds + 5.02 % in 483 seconds + 5.11 % in 493 seconds + 5.22 % in 503 seconds + 5.30 % in 513 seconds + 5.42 % in 523 seconds + 5.51 % in 533 seconds + 5.63 % in 543 seconds + 5.73 % in 553 seconds + 5.83 % in 563 seconds + 5.94 % in 573 seconds + 6.02 % in 583 seconds + 6.11 % in 593 seconds + 6.23 % in 603 seconds + 6.31 % in 613 seconds + 6.42 % in 624 seconds + 6.57 % in 635 seconds + 6.68 % in 645 seconds + 6.76 % in 655 seconds + 6.83 % in 665 seconds + 6.94 % in 675 seconds + 7.04 % in 685 seconds + 7.14 % in 695 seconds + 7.24 % in 705 seconds + 7.33 % in 715 seconds + 7.42 % in 725 seconds + 7.52 % in 735 seconds + 7.60 % in 745 seconds + 7.72 % in 756 seconds + 7.80 % in 766 seconds + 7.93 % in 776 seconds + 8.01 % in 786 seconds + 8.08 % in 796 seconds + 8.22 % in 806 seconds + 8.30 % in 819 seconds + 8.46 % in 830 seconds + 8.52 % in 841 seconds + 8.65 % in 851 seconds + 8.75 % in 861 seconds + 8.87 % in 871 seconds + 8.94 % in 881 seconds + 9.07 % in 891 seconds + 9.14 % in 901 seconds + 9.21 % in 911 seconds + 9.31 % in 921 seconds + 9.42 % in 931 seconds + 9.56 % in 941 seconds + 9.66 % in 951 seconds + 9.74 % in 961 seconds + 9.82 % in 971 seconds + 9.94 % in 981 seconds +10.02 % in 992 seconds +10.10 % in 1002 seconds +10.19 % in 1012 seconds +10.29 % in 1022 seconds +10.37 % in 1032 seconds +10.44 % in 1042 seconds +10.54 % in 1052 seconds +10.64 % in 1062 seconds +10.74 % in 1072 seconds +10.85 % in 1082 seconds +10.96 % in 1092 seconds +11.01 % in 1102 seconds +11.11 % in 1112 seconds +11.19 % in 1122 seconds +11.29 % in 1132 seconds +11.40 % in 1142 seconds +11.52 % in 1155 seconds +11.62 % in 1165 seconds +11.67 % in 1175 seconds +11.78 % in 1185 seconds +11.86 % in 1195 seconds +11.96 % in 1205 seconds +12.06 % in 1215 seconds +12.15 % in 1225 seconds +12.27 % in 1235 seconds +12.40 % in 1245 seconds +12.48 % in 1256 seconds +12.52 % in 1266 seconds +12.55 % in 1277 seconds +12.59 % in 1287 seconds +12.62 % in 1298 seconds +12.63 % in 1310 seconds + 2.94 % in 3 seconds +11.76 % in 16 seconds +29.41 % in 26 seconds +52.94 % in 37 seconds +76.47 % in 47 seconds + 2.94 % in 3 seconds +11.76 % in 16 seconds +29.41 % in 26 seconds +52.94 % in 37 seconds +76.47 % in 47 seconds + 2.94 % in 2 seconds +11.76 % in 15 seconds +29.41 % in 25 seconds +52.94 % in 35 seconds +76.47 % in 45 seconds + 2.94 % in 2 seconds +11.76 % in 15 seconds +29.41 % in 25 seconds +50.00 % in 35 seconds +73.53 % in 45 seconds + 2.94 % in 3 seconds +11.76 % in 16 seconds +29.41 % in 26 seconds +52.94 % in 37 seconds +76.47 % in 47 seconds + 2.94 % in 3 seconds +11.76 % in 16 seconds +29.41 % in 26 seconds +50.00 % in 36 seconds +73.53 % in 46 seconds + 2.94 % in 2 seconds +11.76 % in 15 seconds +29.41 % in 25 seconds +50.00 % in 35 seconds +73.53 % in 45 seconds + 2.94 % in 2 seconds +11.76 % in 15 seconds +29.41 % in 25 seconds +52.94 % in 36 seconds +76.47 % in 46 seconds + 2.94 % in 2 seconds +11.76 % in 15 seconds +29.41 % in 26 seconds +52.94 % in 36 seconds +76.47 % in 46 seconds + 2.94 % in 3 seconds +11.76 % in 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24781 seconds +11.34 % in 24791 seconds +11.34 % in 24801 seconds +11.34 % in 24813 seconds +11.34 % in 24824 seconds +11.35 % in 24835 seconds +11.35 % in 24845 seconds +11.35 % in 24855 seconds +11.36 % in 24865 seconds +11.36 % in 24875 seconds +11.36 % in 24885 seconds +11.37 % in 24895 seconds +11.37 % in 24905 seconds +11.38 % in 24915 seconds +11.38 % in 24925 seconds +11.39 % in 24936 seconds +11.39 % in 24946 seconds +11.40 % in 24959 seconds +11.40 % in 24969 seconds +11.41 % in 24979 seconds +11.41 % in 24989 seconds +11.41 % in 25000 seconds +11.42 % in 25010 seconds +11.42 % in 25020 seconds +11.42 % in 25030 seconds +11.43 % in 25040 seconds +11.43 % in 25050 seconds +11.44 % in 25060 seconds +11.45 % in 25070 seconds +11.45 % in 25080 seconds +11.46 % in 25090 seconds +11.46 % in 25100 seconds +11.47 % in 25110 seconds +11.48 % in 25121 seconds +11.48 % in 25131 seconds +11.49 % in 25142 seconds +11.49 % in 25152 seconds +11.49 % in 25162 seconds +11.50 % in 25174 seconds +11.51 % in 25184 seconds +11.51 % in 25197 seconds +11.51 % in 25208 seconds +11.51 % in 25218 seconds +11.52 % in 25229 seconds +11.52 % in 25239 seconds +11.52 % in 25249 seconds +11.53 % in 25259 seconds +11.53 % in 25270 seconds +11.54 % in 25280 seconds +11.54 % in 25290 seconds +11.55 % in 25300 seconds +11.56 % in 25310 seconds +11.56 % in 25320 seconds +11.57 % in 25330 seconds +11.57 % in 25340 seconds +11.58 % in 25351 seconds +11.59 % in 25361 seconds +11.59 % in 25372 seconds +11.59 % in 25383 seconds +11.59 % in 25393 seconds +11.59 % in 25403 seconds +11.59 % in 25414 seconds +11.60 % in 25424 seconds +11.60 % in 25434 seconds +11.60 % in 25444 seconds +11.61 % in 25484 seconds +11.63 % in 25495 seconds +11.63 % in 25510 seconds +11.63 % in 25526 seconds +11.63 % in 25538 seconds + + unset COMMAND ++ qp run save_natorb ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' pyridine +++ qp_run save_natorb pyridine ++ unset COMMAND ++ qp set determinants n_det_max 1e8 ++ case $1 in ++ ezfio set determinants n_det_max 1e8 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e8 ++ _require_ezfio_file ++ [[ -z pyridine ]] ++ [[ ! -d pyridine ]] ++ _require_first_argument determinants n_det_max 1e8 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e8 ++ [[ -z n_det_max ]] ++ [[ -z 1e8 ]] ++ echo 1e8 ++ _ezfio_py set determinants n_det_max ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max ++ return 0 ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' pyridine +++ qp_run fci pyridine + 0.01 % in 1 seconds + 50.00 % in 1 seconds + 16.67 % in 0 seconds + 9.09 % in 0 seconds + 4.76 % in 1 seconds + 2.44 % in 1 seconds + 1.23 % in 1 seconds + 0.62 % in 1 seconds + 0.31 % in 1 seconds + 0.16 % in 0 seconds + 0.08 % in 1 seconds + 0.04 % in 1 seconds + 0.02 % in 1 seconds + 0.01 % in 1 seconds + 8.98 % in 11 seconds + 0.00 % in 0 seconds + 4.14 % in 10 seconds + 9.08 % in 20 seconds + 0.00 % in 0 seconds + 1.94 % in 10 seconds + 4.47 % in 20 seconds + 7.01 % in 30 seconds + 9.51 % in 40 seconds + 0.00 % in 0 seconds + 0.80 % in 10 seconds + 1.96 % in 20 seconds + 3.15 % in 30 seconds + 4.39 % in 40 seconds + 5.56 % in 50 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 0.00 % in 1 seconds + 0.33 % in 11 seconds + 0.89 % in 21 seconds + 1.40 % in 31 seconds + 2.03 % in 41 seconds + 2.65 % in 51 seconds + 3.21 % in 61 seconds + 3.78 % in 71 seconds + 4.34 % in 81 seconds + 4.86 % in 91 seconds + 5.47 % in 101 seconds + 6.02 % in 111 seconds + 6.61 % in 121 seconds + 7.12 % in 131 seconds + 7.70 % in 141 seconds + 8.26 % in 151 seconds + 8.40 % in 161 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 0.00 % in 2 seconds + 0.13 % in 13 seconds + 0.35 % in 23 seconds + 0.67 % in 33 seconds + 0.96 % in 43 seconds + 1.26 % in 53 seconds + 1.57 % in 63 seconds + 1.85 % in 73 seconds + 2.01 % in 83 seconds + 2.09 % in 97 seconds + 2.11 % in 108 seconds + 5.56 % in 1 seconds +44.44 % in 11 seconds + 5.56 % in 1 seconds +44.44 % in 11 seconds + 5.56 % in 2 seconds +50.00 % in 12 seconds + 5.56 % in 2 seconds +50.00 % in 12 seconds + 5.56 % in 1 seconds +44.44 % in 11 seconds + 5.56 % in 1 seconds +44.44 % in 11 seconds + 5.56 % in 2 seconds +50.00 % in 12 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 1 seconds +44.44 % in 11 seconds + 5.56 % in 2 seconds +50.00 % in 12 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 0.00 % in 4 seconds + 0.01 % in 14 seconds + 0.11 % in 24 seconds + 0.24 % in 37 seconds + 0.44 % in 47 seconds + 0.46 % in 57 seconds + 0.70 % in 67 seconds + 0.85 % in 77 seconds + 0.94 % in 87 seconds + 1.12 % in 97 seconds + 1.30 % in 107 seconds + 1.46 % in 117 seconds + 1.61 % in 127 seconds + 1.74 % in 139 seconds + 1.94 % in 149 seconds + 2.05 % in 159 seconds + 2.18 % in 169 seconds + 2.32 % in 179 seconds + 2.44 % in 189 seconds + 2.65 % in 199 seconds + 2.74 % in 209 seconds + 2.92 % in 219 seconds + 3.05 % in 229 seconds + 3.19 % in 239 seconds + 3.34 % in 249 seconds + 3.46 % in 259 seconds + 3.66 % in 269 seconds + 3.79 % in 279 seconds + 3.91 % in 290 seconds + 4.04 % in 300 seconds + 4.12 % in 311 seconds + 4.31 % in 321 seconds + 4.38 % in 331 seconds + 4.63 % in 342 seconds + 4.80 % in 352 seconds + 4.91 % in 362 seconds + 5.04 % in 372 seconds + 5.21 % in 382 seconds + 5.31 % in 393 seconds + 5.48 % in 403 seconds + 5.54 % in 414 seconds + 5.70 % in 424 seconds + 5.78 % in 434 seconds + 5.95 % in 444 seconds + 6.05 % in 454 seconds + 6.22 % in 464 seconds + 6.37 % in 474 seconds + 6.49 % in 484 seconds + 6.62 % in 494 seconds + 6.78 % in 504 seconds + 6.84 % in 515 seconds + 6.99 % in 525 seconds + 7.13 % in 535 seconds + 7.23 % in 545 seconds + 7.35 % in 555 seconds + 7.43 % in 565 seconds + 7.55 % in 575 seconds + 7.64 % in 587 seconds + 7.78 % in 597 seconds + 7.90 % in 607 seconds + 7.99 % in 617 seconds + 8.09 % in 628 seconds + 8.21 % in 638 seconds + 8.33 % in 648 seconds + 8.47 % in 658 seconds + 8.62 % in 668 seconds + 8.69 % in 678 seconds + 8.81 % in 688 seconds + 8.92 % in 698 seconds + 9.03 % in 708 seconds + 9.14 % in 718 seconds + 9.25 % in 728 seconds + 9.33 % in 738 seconds + 9.44 % in 748 seconds + 9.53 % in 758 seconds + 9.66 % in 768 seconds + 9.75 % in 778 seconds + 9.84 % in 788 seconds + 9.95 % in 798 seconds +10.05 % in 809 seconds +10.15 % in 819 seconds +10.27 % in 829 seconds +10.43 % in 839 seconds +10.54 % in 849 seconds +10.62 % in 859 seconds +10.72 % in 869 seconds +10.81 % in 879 seconds 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seconds +38.24 % in 24 seconds +64.71 % in 34 seconds +94.12 % in 44 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +38.24 % in 24 seconds +67.65 % in 34 seconds +94.12 % in 44 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +38.24 % in 24 seconds +67.65 % in 34 seconds + 0.00 % in 10 seconds + 0.01 % in 22 seconds + 0.03 % in 32 seconds + 0.06 % in 42 seconds + 0.13 % in 54 seconds + 0.26 % in 68 seconds + 0.29 % in 78 seconds + 0.45 % in 88 seconds + 0.49 % in 100 seconds + 0.50 % in 110 seconds + 0.66 % in 120 seconds + 0.76 % in 135 seconds + 0.78 % in 145 seconds + 0.94 % in 155 seconds + 1.02 % in 166 seconds + 1.04 % in 176 seconds + 1.13 % in 186 seconds + 1.25 % in 196 seconds + 1.34 % in 206 seconds + 1.37 % in 217 seconds + 1.50 % in 227 seconds + 1.57 % in 241 seconds + 1.61 % in 252 seconds + 1.76 % in 262 seconds + 1.83 % in 272 seconds + 1.87 % in 282 seconds + 1.97 % in 293 seconds + 2.08 % in 303 seconds + 2.11 % in 313 seconds + 2.17 % in 323 seconds + 2.26 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185 seconds +75.19 % in 195 seconds +81.95 % in 205 seconds +88.72 % in 216 seconds +94.74 % in 227 seconds + 0.75 % in 5 seconds + 2.26 % in 15 seconds + 3.76 % in 29 seconds + 4.51 % in 40 seconds + 5.26 % in 50 seconds + 6.02 % in 60 seconds + 9.02 % in 71 seconds +12.03 % in 81 seconds +15.79 % in 92 seconds +19.55 % in 102 seconds +24.81 % in 112 seconds +30.08 % in 122 seconds +36.09 % in 132 seconds +41.35 % in 142 seconds +48.87 % in 154 seconds +55.64 % in 164 seconds +61.65 % in 174 seconds +66.92 % in 184 seconds +73.68 % in 194 seconds diff --git a/pyrimidine/cc-pvdz/pyrimidine.fc.out b/pyrimidine/cc-pvdz/pyrimidine.fc.out new file mode 100644 index 0000000..78fc985 --- /dev/null +++ b/pyrimidine/cc-pvdz/pyrimidine.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4, 5, 6) +Inactive +Active : (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) +Virtual +Deleted diff --git a/pyrimidine/cc-pvdz/pyrimidine.fci.out b/pyrimidine/cc-pvdz/pyrimidine.fci.out new file mode 100644 index 0000000..8166950 --- /dev/null +++ b/pyrimidine/cc-pvdz/pyrimidine.fci.out @@ -0,0 +1,4268 @@ +Date: 06/11/2020 23:06:32 +=============== +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 : pyrimidine + + +Task server running : tcp://172.28.1.22:41379 +* mo_num 104 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.030710 s ] [ CPU TIME: 1.891801 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.058077 s ] [ CPU TIME: 3.502086 s ] <<<<< .. + +* N_int 2 + MO map initialized: 14908530 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061667 s ] [ CPU TIME: 3.712942 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063398 s ] [ CPU TIME: 3.814731 s ] <<<<< .. + + AO map initialized : 18638565 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070161 s ] [ CPU TIME: 4.202941 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.073789 s ] [ CPU TIME: 4.427035 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011497 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091642 s ] [ CPU TIME: 5.505088 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011551 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096237 s ] [ CPU TIME: 5.750501 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011719 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.101059 s ] [ CPU TIME: 6.057040 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011719 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102409 s ] [ CPU TIME: 6.143782 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013195 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.348273 s ] [ CPU TIME: 20.116876 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013359 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.352453 s ] [ CPU TIME: 20.403522 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013386 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.364618 s ] [ CPU TIME: 21.239874 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.013397 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.382722 s ] [ CPU TIME: 22.485182 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.278060 +C 6.000000 0.000000 0.000000 -1.378035 +C 6.000000 0.000000 1.181508 -0.650197 +C 6.000000 0.000000 -1.181508 -0.650197 +N 7.000000 0.000000 1.197074 0.685918 +N 7.000000 0.000000 -1.197074 0.685918 +H 1.000000 0.000000 0.000000 2.358968 +H 1.000000 0.000000 0.000000 -2.456022 +H 1.000000 0.000000 2.143958 -1.144884 +H 1.000000 0.000000 -2.143958 -1.144884 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 112.042655944824 MB + Number of AO integrals : 9707418 + cpu time : 401.301711000000 s + wall time : 6.41056394577026 s ( x 62.6000636441326 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.129025 GB ] [ VIRT MEM : 5.191467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.570379 s ] [ CPU TIME: 409.942977 s ] <<<<< .. + + Buffers : 39.22267 MB / core + 60.00000 % in 4.08981394767761 s 152.016578674316 MB + Molecular integrals provided: + Size of MO map 152.270561218262 MB + Number of MO integrals: 7925994 + cpu time : 343.929584000000 s + wall time : 5.66611909866333 s ( x 60.6993213540349 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.726315 GB ] [ VIRT MEM : 5.850025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.182258 s ] [ CPU TIME: 751.575323 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.726315 GB ] [ VIRT MEM : 5.850025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.213033 s ] [ CPU TIME: 753.693627 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.727032 GB ] [ VIRT MEM : 5.850025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.228381 s ] [ CPU TIME: 754.760569 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.727032 GB ] [ VIRT MEM : 5.850025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.229238 s ] [ CPU TIME: 754.820350 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.730049 GB ] [ VIRT MEM : 5.853012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.254548 s ] [ CPU TIME: 756.587104 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.730267 GB ] [ VIRT MEM : 5.853012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.337248 s ] [ CPU TIME: 762.289816 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.730267 GB ] [ VIRT MEM : 5.853012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.338073 s ] [ CPU TIME: 762.347332 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.730511 GB ] [ VIRT MEM : 5.855999 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.339445 s ] [ CPU TIME: 762.437125 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.740421 GB ] [ VIRT MEM : 5.879459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.342220 s ] [ CPU TIME: 762.624033 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.740421 GB ] [ VIRT MEM : 5.879459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.343059 s ] [ CPU TIME: 762.682366 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.740421 GB ] [ VIRT MEM : 5.879459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.371065 s ] [ CPU TIME: 764.610694 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.740421 GB ] [ VIRT MEM : 5.879459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.371897 s ] [ CPU TIME: 764.668696 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.741280 GB ] [ VIRT MEM : 7.772045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.034893 s ] [ CPU TIME: 802.202144 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.741280 GB ] [ VIRT MEM : 7.772045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.054016 s ] [ CPU TIME: 802.419147 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.744469 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.074068 s ] [ CPU TIME: 803.655203 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.744469 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.075283 s ] [ CPU TIME: 803.737149 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.745403 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.090860 s ] [ CPU TIME: 804.627191 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.745403 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.093395 s ] [ CPU TIME: 804.802299 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.745583 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.101417 s ] [ CPU TIME: 805.358093 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.745583 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.102216 s ] [ CPU TIME: 805.413706 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.745583 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.114757 s ] [ CPU TIME: 806.277233 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.745583 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.115566 s ] [ CPU TIME: 806.333466 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.745583 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.115918 s ] [ CPU TIME: 806.358342 s ] <<<<< .. + +* Nuclear repulsion energy 209.2515402214478 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.745583 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.123872 s ] [ CPU TIME: 806.907074 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.751114 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.130722 s ] [ CPU TIME: 807.391326 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.751114 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.131510 s ] [ CPU TIME: 807.446836 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.751114 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.144791 s ] [ CPU TIME: 808.375057 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.752022 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.182871 s ] [ CPU TIME: 811.065755 s ] <<<<< .. + +* Energy of state 1 -262.7136527973146 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.752312 GB ] [ VIRT MEM : 7.841515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.791098 s ] [ CPU TIME: 828.371215 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.752312 GB ] [ VIRT MEM : 7.841515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.791956 s ] [ CPU TIME: 828.432913 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.752708 GB ] [ VIRT MEM : 7.848412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.792947 s ] [ CPU TIME: 828.503391 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.752708 GB ] [ VIRT MEM : 7.848412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.793337 s ] [ CPU TIME: 828.531372 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.752708 GB ] [ VIRT MEM : 7.848412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.793715 s ] [ CPU TIME: 828.558879 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7136527973146 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 98 + Active MOs: + 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 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.755531 GB ] [ VIRT MEM : 7.856148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.866724 s ] [ CPU TIME: 833.123134 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.755768 GB ] [ VIRT MEM : 7.856148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.562113 s ] [ CPU TIME: 846.253867 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.755768 GB ] [ VIRT MEM : 7.856148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.568460 s ] [ CPU TIME: 846.685926 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.755810 GB ] [ VIRT MEM : 7.856155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.686644 s ] [ CPU TIME: 854.999559 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8381088472527319E-12 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.71365280 +# PT2 -1.02117314 0.00000000 +# rPT2 -0.67823433 0.00000000 +# +# E+PT2 -263.73482593 0.00000000 +# E+rPT2 -263.39188712 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.713652797315 + Variance = 2.74669940745046 + PT norm = 0.711079953297450 + PT2 = -1.02117313500374 + rPT2 = -0.678234325375392 + E+PT2 = -263.734825932318 +/- 0.000000000000000E+000 + E+rPT2 = -263.391887122690 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.755810 GB ] [ VIRT MEM : 7.856155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.688430 s ] [ CPU TIME: 855.127595 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 = 209.251540221448 + Ven = -1031.92894765091 + Vee = 297.544291114379 + Vecp = 0.000000000000000E+000 + T = 262.419463517771 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.755844 GB ] [ VIRT MEM : 7.856155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.806349 s ] [ CPU TIME: 863.471406 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.755844 GB ] [ VIRT MEM : 7.856155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.906341 s ] [ CPU TIME: 870.546489 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.755844 GB ] [ VIRT MEM : 7.856155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.941966 s ] [ CPU TIME: 873.062709 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.756081 GB ] [ VIRT MEM : 7.856155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.001342 s ] [ CPU TIME: 877.252498 s ] <<<<< .. + +* Energy of state 1 -262.7376106175882 +* S^2 of state 1 0.2885670916695168E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.756252 GB ] [ VIRT MEM : 7.856155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.179656 s ] [ CPU TIME: 889.886658 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.756252 GB ] [ VIRT MEM : 7.856155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.180047 s ] [ CPU TIME: 889.914979 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7376106175882 + +.. >>>>> [ RES MEM : 1.760277 GB ] [ VIRT MEM : 7.859142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.187103 s ] [ CPU TIME: 890.421173 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.760277 GB ] [ VIRT MEM : 7.859142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.187481 s ] [ CPU TIME: 890.448760 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5893142335116864E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -263.6984385339 0.00 2.7071251552 0.4265541641 0.4411 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.763145 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.646331 s ] [ CPU TIME: 905.813878 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.763145 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.646716 s ] [ CPU TIME: 905.841349 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3434869849211378E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.73761062 +# PT2 -0.96082792 0.00000000 +# rPT2 -0.67353062 0.00000000 +# +# E+PT2 -263.69843853 0.00000000 +# E+rPT2 -263.41114124 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 2.885670916695168E-002 + E = -262.737610617588 + Variance = 2.70712515518122 + PT norm = 0.653111142209468 + PT2 = -0.960827916304250 + rPT2 = -0.673530624002027 + E+PT2 = -263.698438533892 +/- 0.000000000000000E+000 + E+rPT2 = -263.411141241590 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1031.87495500941 + Vee = 297.458613945352 + Vecp = 0.000000000000000E+000 + T = 262.427190225020 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6782 -266.16816974 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.763287 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.745236 s ] [ CPU TIME: 912.634157 s ] <<<<< .. + +* Energy of state 1 -262.7507991872352 +* S^2 of state 1 0.1292031439406759E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 8 +* Number of unique alpha determinants 8 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.763454 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.979724 s ] [ CPU TIME: 929.209206 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.763454 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.980123 s ] [ CPU TIME: 929.237806 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7507991872352 + +.. >>>>> [ RES MEM : 1.763454 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.985398 s ] [ CPU TIME: 929.611338 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.763454 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.985780 s ] [ CPU TIME: 929.638778 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5947294458746910E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -263.6817510229 0.00 2.6830293655 0.3932297998 0.4343 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.763973 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.438378 s ] [ CPU TIME: 946.203605 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.763973 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.438765 s ] [ CPU TIME: 946.231293 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5266427051970547E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.75079919 +# PT2 -0.93095184 0.00000000 +# rPT2 -0.66819690 0.00000000 +# +# E+PT2 -263.68175102 0.00000000 +# E+rPT2 -263.41899609 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 1.292031439406759E-002 + E = -262.750799187235 + Variance = 2.68302936546014 + PT norm = 0.627080377490569 + PT2 = -0.930951835657710 + rPT2 = -0.668196901737834 + E+PT2 = -263.681751022893 +/- 0.000000000000000E+000 + E+rPT2 = -263.418996088973 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1031.84807497565 + Vee = 297.411493212199 + Vecp = 0.000000000000000E+000 + T = 262.434242354770 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6735 -264.40303396 + -0.6782 -265.20747576 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.764015 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.504909 s ] [ CPU TIME: 950.812174 s ] <<<<< .. + +* Energy of state 1 -262.7636514156521 +* S^2 of state 1 0.1053885954034835E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.764111 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.668242 s ] [ CPU TIME: 962.264140 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.764111 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.668629 s ] [ CPU TIME: 962.292066 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7636514156521 + +.. >>>>> [ RES MEM : 1.764111 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.673394 s ] [ CPU TIME: 962.629148 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.764111 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.673775 s ] [ CPU TIME: 962.656556 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6055598706007003E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -263.6676883995 0.00 2.6571535199 0.3692198767 0.4494 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.764618 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.141967 s ] [ CPU TIME: 982.608557 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.764618 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.142359 s ] [ CPU TIME: 982.636364 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7039524685712578E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.76365142 +# PT2 -0.90403698 0.00000000 +# rPT2 -0.66025698 0.00000000 +# +# E+PT2 -263.66768840 0.00000000 +# E+rPT2 -263.42390840 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.053885954034835E-002 + E = -262.763651415652 + Variance = 2.65715351986963 + PT norm = 0.607634657258927 + PT2 = -0.904036983887719 + rPT2 = -0.660256982293546 + E+PT2 = -263.667688399540 +/- 0.000000000000000E+000 + E+rPT2 = -263.423908397946 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1031.82312141154 + Vee = 297.366353139150 + Vecp = 0.000000000000000E+000 + T = 262.441576635287 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6682 -263.83239948 + -0.6735 -264.04217730 + -0.6782 -264.52742067 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.765526 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.246825 s ] [ CPU TIME: 989.893634 s ] <<<<< .. + +* Energy of state 1 -262.7742213662553 +* S^2 of state 1 0.5696213366822306E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 21 +* Number of unique alpha determinants 22 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.765575 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.363894 s ] [ CPU TIME: 998.109911 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.765575 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.364290 s ] [ CPU TIME: 998.138059 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7742213662553 + +.. >>>>> [ RES MEM : 1.765575 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.368868 s ] [ CPU TIME: 998.465816 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.765575 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.369254 s ] [ CPU TIME: 998.493585 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6272207200527191E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -263.6570240477 0.00 2.6298680708 0.3541244581 0.6536 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.765755 GB ] [ VIRT MEM : 7.861614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.041442 s ] [ CPU TIME: 1031.686299 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.765755 GB ] [ VIRT MEM : 7.861614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.041830 s ] [ CPU TIME: 1031.711522 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8500795518527554E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.77422137 +# PT2 -0.88280268 0.00000000 +# rPT2 -0.65193615 0.00000000 +# +# E+PT2 -263.65702405 0.00000000 +# E+rPT2 -263.42615751 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 5.696213366822306E-003 + E = -262.774221366255 + Variance = 2.62986807082266 + PT norm = 0.595083572359820 + PT2 = -0.882802681437508 + rPT2 = -0.651936146756451 + E+PT2 = -263.657024047693 +/- 0.000000000000000E+000 + E+rPT2 = -263.426157513012 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1031.88927179986 + Vee = 297.385955784733 + Vecp = 0.000000000000000E+000 + T = 262.477554427427 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6603 -263.60237532 + -0.6682 -263.71285230 + -0.6735 -263.86114784 + -0.6782 -264.18482539 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.766422 GB ] [ VIRT MEM : 7.873497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.205632 s ] [ CPU TIME: 1055.359760 s ] <<<<< .. + +* Energy of state 1 -262.7845206669198 +* S^2 of state 1 0.9717375664210768E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 38 +* Number of unique alpha determinants 37 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.766598 GB ] [ VIRT MEM : 7.873497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.762020 s ] [ CPU TIME: 1072.713636 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.766598 GB ] [ VIRT MEM : 7.873497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.762407 s ] [ CPU TIME: 1072.741878 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7845206669198 + +.. >>>>> [ RES MEM : 1.766598 GB ] [ VIRT MEM : 7.873497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.767339 s ] [ CPU TIME: 1073.090740 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.766598 GB ] [ VIRT MEM : 7.873497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.767719 s ] [ CPU TIME: 1073.118114 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6705424189567566E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 72 -263.6339122571 0.972E-02 2.5963464141 0.3315820501 1.0348 + 78 -263.6484153134 0.00 2.6052165829 0.3408315277 1.1127 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.767410 GB ] [ VIRT MEM : 7.873497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.897479 s ] [ CPU TIME: 1138.816082 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.767410 GB ] [ VIRT MEM : 7.873497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.897870 s ] [ CPU TIME: 1138.842939 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9909295736144659E-01 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.78452067 +# PT2 -0.86389465 0.00000000 +# rPT2 -0.64429768 0.00000000 +# +# E+PT2 -263.64841531 0.00000000 +# E+rPT2 -263.42881835 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 9.717375664210768E-003 + E = -262.784520666920 + Variance = 2.60521658288380 + PT norm = 0.583807783187408 + PT2 = -0.863894646529711 + rPT2 = -0.644297682949794 + E+PT2 = -263.648415313450 +/- 0.000000000000000E+000 + E+rPT2 = -263.428818349870 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1031.92682936887 + Vee = 297.393191203269 + Vecp = 0.000000000000000E+000 + T = 262.497577277230 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6519 -263.65325759 + -0.6603 -263.62657405 + -0.6682 -263.68449684 + -0.6735 -263.78847317 + -0.6782 -264.02195752 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.768475 GB ] [ VIRT MEM : 7.873566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.961666 s ] [ CPU TIME: 1143.163380 s ] <<<<< .. + +* Energy of state 1 -262.7988642254120 +* S^2 of state 1 0.1229662513181010E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 63 +* Number of unique alpha determinants 64 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.768543 GB ] [ VIRT MEM : 7.873566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.111121 s ] [ CPU TIME: 1153.680835 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.768543 GB ] [ VIRT MEM : 7.873566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.111505 s ] [ CPU TIME: 1153.708900 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7988642254120 + +.. >>>>> [ RES MEM : 1.768543 GB ] [ VIRT MEM : 7.873566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.116165 s ] [ CPU TIME: 1154.042939 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.768543 GB ] [ VIRT MEM : 7.873566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.116543 s ] [ CPU TIME: 1154.070435 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7571858167648315E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 16 -263.5963218749 0.371E-01 2.5669607167 0.3004588522 1.0053 + 154 -263.6375319970 0.00 2.5702868580 0.3222622104 1.5650 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.769123 GB ] [ VIRT MEM : 7.873566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.696389 s ] [ CPU TIME: 1255.036970 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.769123 GB ] [ VIRT MEM : 7.873566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.696786 s ] [ CPU TIME: 1255.063747 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1184349401150850 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.79886423 +# PT2 -0.83866777 0.00000000 +# rPT2 -0.63426737 0.00000000 +# +# E+PT2 -263.63753200 0.00000000 +# E+rPT2 -263.43313159 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.229662513181010E-002 + E = -262.798864225412 + Variance = 2.57028685795179 + PT norm = 0.567681433865612 + PT2 = -0.838667771611369 + rPT2 = -0.634267367730149 + E+PT2 = -263.637531997023 +/- 0.000000000000000E+000 + E+rPT2 = -263.433131593142 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1031.89367283276 + Vee = 297.348019769427 + Vecp = 0.000000000000000E+000 + T = 262.495248616470 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6443 -263.70587970 + -0.6519 -263.68452351 + -0.6603 -263.65861765 + -0.6682 -263.68418813 + -0.6735 -263.75293627 + -0.6782 -263.91973694 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.776272 GB ] [ VIRT MEM : 7.877636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.830797 s ] [ CPU TIME: 1264.331959 s ] <<<<< .. + +* Energy of state 1 -262.8192059853714 +* S^2 of state 1 0.2075740838587365E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 123 +* Number of unique alpha determinants 123 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.776409 GB ] [ VIRT MEM : 7.877636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.032688 s ] [ CPU TIME: 1278.326023 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.776409 GB ] [ VIRT MEM : 7.877636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.033090 s ] [ CPU TIME: 1278.354738 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8192059853714 + +.. >>>>> [ RES MEM : 1.776409 GB ] [ VIRT MEM : 7.877636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.037829 s ] [ CPU TIME: 1278.690209 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.776409 GB ] [ VIRT MEM : 7.877636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.038202 s ] [ CPU TIME: 1278.716758 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9304726123809814E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4575591552 0.200 2.5442518869 0.2163134548 1.1668 + 215 -263.6205477163 0.373E-02 2.5160787170 0.2988244520 2.2065 + 313 -263.6243636294 0.00 2.5246500904 0.3002661241 2.7646 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.776478 GB ] [ VIRT MEM : 7.877636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.821082 s ] [ CPU TIME: 1465.084467 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.776478 GB ] [ VIRT MEM : 7.877636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.821467 s ] [ CPU TIME: 1465.109145 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1456351063224420 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.81920599 +# PT2 -0.80515764 0.00000000 +# rPT2 -0.61922527 0.00000000 +# +# E+PT2 -263.62436363 0.00000000 +# E+rPT2 -263.43843126 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.075740838587365E-002 + E = -262.819205985371 + Variance = 2.52465009037307 + PT norm = 0.547965440580697 + PT2 = -0.805157644052598 + rPT2 = -0.619225271771180 + E+PT2 = -263.624363629424 +/- 0.000000000000000E+000 + E+rPT2 = -263.438431257143 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1031.87941917645 + Vee = 297.304715675468 + Vecp = 0.000000000000000E+000 + T = 262.503957294158 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6343 -263.65659805 + -0.6443 -263.67445024 + -0.6519 -263.67347064 + -0.6603 -263.66288457 + -0.6682 -263.67677589 + -0.6735 -263.72119414 + -0.6782 -263.83532338 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.787762 GB ] [ VIRT MEM : 8.014523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.049412 s ] [ CPU TIME: 1481.200444 s ] <<<<< .. + +* Energy of state 1 -262.8472000215241 +* S^2 of state 1 0.2582096315161109E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 218 +* Number of unique alpha determinants 218 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.787762 GB ] [ VIRT MEM : 8.014523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.229579 s ] [ CPU TIME: 1493.525169 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.787762 GB ] [ VIRT MEM : 8.014523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.229962 s ] [ CPU TIME: 1493.553199 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8472000215241 + +.. >>>>> [ RES MEM : 1.787762 GB ] [ VIRT MEM : 8.014523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.234590 s ] [ CPU TIME: 1493.884863 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.787762 GB ] [ VIRT MEM : 8.014523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.234980 s ] [ CPU TIME: 1493.912701 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1277046203613281E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4777132404 0.153 2.4508231951 0.2041775125 1.7676 + 272 -263.6061406743 0.351E-02 2.4567288578 0.2720446906 2.7884 + 416 -263.6063549339 0.314E-02 2.4630522844 0.2714929975 3.7983 + 564 -263.6079833613 0.252E-02 2.4651989248 0.2723667975 4.8504 + 628 -263.6092069621 0.00 2.4626872266 0.2733368968 5.2115 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.786060 GB ] [ VIRT MEM : 8.010612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.511188 s ] [ CPU TIME: 1859.602310 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.786060 GB ] [ VIRT MEM : 8.010612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.511571 s ] [ CPU TIME: 1859.626050 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1824464683463175 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.84720002 +# PT2 -0.76200694 0.00000000 +# rPT2 -0.59843310 0.00000000 +# +# E+PT2 -263.60920696 0.00000000 +# E+rPT2 -263.44563312 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.582096315161109E-002 + E = -262.847200021524 + Variance = 2.46268722656938 + PT norm = 0.522816312666502 + PT2 = -0.762006940621014 + rPT2 = -0.598433095390439 + E+PT2 = -263.609206962145 +/- 0.000000000000000E+000 + E+rPT2 = -263.445633116915 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1031.96647041545 + Vee = 297.313260937794 + Vecp = 0.000000000000000E+000 + T = 262.554469234682 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6192 -263.65291451 + -0.6343 -263.65433127 + -0.6443 -263.66296175 + -0.6519 -263.66468585 + -0.6603 -263.66059828 + -0.6682 -263.66896610 + -0.6735 -263.69708749 + =========== =================== + +* Number of unique alpha determinants 355 +* Number of unique beta determinants 356 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.786133 GB ] [ VIRT MEM : 8.010612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.593849 s ] [ CPU TIME: 1865.106914 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.786133 GB ] [ VIRT MEM : 8.010612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.594814 s ] [ CPU TIME: 1865.175410 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.786133 GB ] [ VIRT MEM : 8.010612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.596091 s ] [ CPU TIME: 1865.265223 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.786133 GB ] [ VIRT MEM : 8.010612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.596849 s ] [ CPU TIME: 1865.318836 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.786133 GB ] [ VIRT MEM : 8.010612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.597203 s ] [ CPU TIME: 1865.343657 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2873796969652176E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -262.8472389257 0.025914 0.193E-01 + 2 -262.8840698592 0.032425 0.191E-02 + 3 -262.8845579173 0.031700 0.647E-04 + 4 -262.8846172558 0.032142 0.273E-05 + 5 -262.8846202762 0.032062 0.105E-06 + 6 -262.8846203962 0.032045 0.393E-08 + 7 -262.8846204011 0.032041 0.120E-09 + 8 -262.8846204013 0.032041 0.278E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.788078 GB ] [ VIRT MEM : 8.040333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.648253 s ] [ CPU TIME: 1868.941009 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.788078 GB ] [ VIRT MEM : 8.040333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.648909 s ] [ CPU TIME: 1868.987961 s ] <<<<< .. + +* Energy of state 1 -262.8846204012801 +* S^2 of state 1 0.3204086108493060E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.788254 GB ] [ VIRT MEM : 8.040333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.812674 s ] [ CPU TIME: 1879.567757 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.788254 GB ] [ VIRT MEM : 8.040333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.813075 s ] [ CPU TIME: 1879.596207 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 56 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8846204012801 + +.. >>>>> [ RES MEM : 1.788254 GB ] [ VIRT MEM : 8.040333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.824007 s ] [ CPU TIME: 1880.366665 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.788254 GB ] [ VIRT MEM : 8.040333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.824387 s ] [ CPU TIME: 1880.394667 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 56 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1970357298851013E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5937166479 0.275E-03 2.3760047129 0.2434223937 2.5640 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.789886 GB ] [ VIRT MEM : 8.084145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.955337 s ] [ CPU TIME: 2095.285549 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.789886 GB ] [ VIRT MEM : 8.084145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.955723 s ] [ CPU TIME: 2095.309561 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 56 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2306697663758066 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.88462040 +# PT2 -0.70897067 0.00042131 +# rPT2 -0.57021147 0.00033885 +# +# E+PT2 -263.59359107 0.00042131 +# E+rPT2 -263.45483187 0.00033885 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.204086108493060E-002 + E = -262.884620401280 + Variance = 2.37626700552522 + PT norm = 0.493302049092735 + PT2 = -0.708970670915666 + rPT2 = -0.570211470571023 + E+PT2 = -263.593591072196 +/- 4.213120086404726E-004 + E+rPT2 = -263.454831871851 +/- 3.388531428328891E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.13366841006 + Vee = 297.370265579564 + Vecp = 0.000000000000000E+000 + T = 262.627242207768 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5984 -263.64069061 + -0.6192 -263.64541490 + -0.6343 -263.64808657 + -0.6443 -263.65361484 + -0.6519 -263.65587250 + -0.6603 -263.65474468 + -0.6682 -263.66031375 + =========== =================== + +* Number of unique alpha determinants 621 +* Number of unique beta determinants 622 + +.. >>>>> [ RES MEM : 1.790016 GB ] [ VIRT MEM : 8.084145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.047130 s ] [ CPU TIME: 2101.352844 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5357142537832260E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -262.8847054399 0.032117 0.221E-01 + 2 -262.9308516099 0.038561 0.178E-02 + 3 -262.9313997875 0.037511 0.626E-04 + 4 -262.9314625809 0.037937 0.318E-05 + 5 -262.9314663951 0.037901 0.186E-06 + 6 -262.9314666249 0.037886 0.572E-08 + 7 -262.9314666331 0.037884 0.198E-09 + 8 -262.9314666333 0.037883 0.634E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.793697 GB ] [ VIRT MEM : 8.084145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.095997 s ] [ CPU TIME: 2104.826537 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.793697 GB ] [ VIRT MEM : 8.084145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.096391 s ] [ CPU TIME: 2104.855782 s ] <<<<< .. + +* Energy of state 1 -262.9314666333426 +* S^2 of state 1 0.3788326262742023E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.793728 GB ] [ VIRT MEM : 8.084145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.290648 s ] [ CPU TIME: 2116.491470 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.793728 GB ] [ VIRT MEM : 8.084145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.291052 s ] [ CPU TIME: 2116.520518 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 72 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9314666333426 + +.. >>>>> [ RES MEM : 1.793728 GB ] [ VIRT MEM : 8.084145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.300446 s ] [ CPU TIME: 2117.193098 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.793728 GB ] [ VIRT MEM : 8.084145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.300828 s ] [ CPU TIME: 2117.220857 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 72 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3356699347496032E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5758519470 0.113E-02 2.2572292420 0.2100154528 4.4731 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.811550 GB ] [ VIRT MEM : 8.084160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.482696 s ] [ CPU TIME: 2462.964454 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.811550 GB ] [ VIRT MEM : 8.084160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.483092 s ] [ CPU TIME: 2462.991415 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 72 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2900571520884093 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.93146663 +# PT2 -0.64520292 0.00051773 +# rPT2 -0.53312037 0.00042779 +# +# E+PT2 -263.57666955 0.00051773 +# E+rPT2 -263.46458700 0.00042779 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 3.788326262742023E-002 + E = -262.931466633343 + Variance = 2.26080771521577 + PT norm = 0.458517978320604 + PT2 = -0.645202918046381 + rPT2 = -0.533120365939183 + E+PT2 = -263.576669551389 +/- 5.177325577879984E-004 + E+rPT2 = -263.464586999282 +/- 4.277937420095884E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.16554933955 + Vee = 297.315327280905 + Vecp = 0.000000000000000E+000 + T = 262.667215203852 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5702 -263.60480005 + -0.5984 -263.61884747 + -0.6192 -263.62699993 + -0.6343 -263.63200001 + -0.6443 -263.63729431 + -0.6519 -263.64035624 + -0.6603 -263.64121922 + =========== =================== + +* Number of unique alpha determinants 1085 +* Number of unique beta determinants 1085 + +.. >>>>> [ RES MEM : 1.811596 GB ] [ VIRT MEM : 8.084160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.655217 s ] [ CPU TIME: 2474.603659 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1011999696493149E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -262.9314792523 0.037883 0.246E-01 + 2 -262.9886186694 0.043001 0.177E-02 + 3 -262.9892455104 0.041619 0.541E-04 + 4 -262.9893105354 0.041894 0.231E-05 + 5 -262.9893139516 0.041877 0.149E-06 + 6 -262.9893141673 0.041868 0.507E-08 + 7 -262.9893141749 0.041867 0.176E-09 + 8 -262.9893141752 0.041867 0.583E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.818096 GB ] [ VIRT MEM : 8.084160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.730884 s ] [ CPU TIME: 2479.961216 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.818096 GB ] [ VIRT MEM : 8.084160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.731297 s ] [ CPU TIME: 2479.990834 s ] <<<<< .. + +* Energy of state 1 -262.9893141752248 +* S^2 of state 1 0.4186708565401461E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.818115 GB ] [ VIRT MEM : 8.084160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.161894 s ] [ CPU TIME: 2504.256612 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.818115 GB ] [ VIRT MEM : 8.084160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.162327 s ] [ CPU TIME: 2504.288009 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 88 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9893141752248 + +.. >>>>> [ RES MEM : 1.818363 GB ] [ VIRT MEM : 8.084160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.171059 s ] [ CPU TIME: 2504.913874 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.818363 GB ] [ VIRT MEM : 8.084160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.171447 s ] [ CPU TIME: 2504.942258 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 88 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6129335761070252E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5630079107 0.301E-03 2.1190964261 0.1760741341 8.0587 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.867226 GB ] [ VIRT MEM : 8.123390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.934377 s ] [ CPU TIME: 3194.718010 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.867226 GB ] [ VIRT MEM : 8.123390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.934774 s ] [ CPU TIME: 3194.746831 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 88 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3609604505135418 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.98931418 +# PT2 -0.57400449 0.00028411 +# rPT2 -0.48802721 0.00024155 +# +# E+PT2 -263.56331867 0.00028411 +# E+rPT2 -263.47734139 0.00024155 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.186708565401461E-002 + E = -262.989314175225 + Variance = 2.11986816108661 + PT norm = 0.419729823481138 + PT2 = -0.574004492334621 + rPT2 = -0.488027213231478 + E+PT2 = -263.563318667559 +/- 2.841100571054424E-004 + E+rPT2 = -263.477341388456 +/- 2.415546241742233E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.14201135130 + Vee = 297.204178831007 + Vecp = 0.000000000000000E+000 + T = 262.696978123619 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5331 -263.61537762 + -0.5702 -263.61104162 + -0.5984 -263.61606014 + -0.6192 -263.62094735 + -0.6343 -263.62466681 + -0.6443 -263.62857476 + -0.6519 -263.63116435 + =========== =================== + +* Number of unique alpha determinants 1839 +* Number of unique beta determinants 1839 + +.. >>>>> [ RES MEM : 1.867908 GB ] [ VIRT MEM : 8.123390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.049990 s ] [ CPU TIME: 3202.813975 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1913759112358093E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -262.9893182689 0.041867 0.269E-01 + 2 -263.0562937663 0.046648 0.179E-02 + 3 -263.0570645391 0.045172 0.599E-04 + 4 -263.0571442507 0.045533 0.188E-05 + 5 -263.0571471400 0.045516 0.112E-06 + 6 -263.0571472900 0.045511 0.503E-08 + 7 -263.0571472976 0.045513 0.215E-09 + 8 -263.0571472979 0.045513 0.742E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.881256 GB ] [ VIRT MEM : 8.132568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.215818 s ] [ CPU TIME: 3214.617934 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.878674 GB ] [ VIRT MEM : 8.127979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.216641 s ] [ CPU TIME: 3214.677639 s ] <<<<< .. + +* Energy of state 1 -263.0571472979269 +* S^2 of state 1 0.4551288418914795E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.879658 GB ] [ VIRT MEM : 8.127979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.688102 s ] [ CPU TIME: 3239.268101 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.879658 GB ] [ VIRT MEM : 8.127979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.688513 s ] [ CPU TIME: 3239.298121 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -263.0571472979269 + +.. >>>>> [ RES MEM : 1.877880 GB ] [ VIRT MEM : 8.124073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.697106 s ] [ CPU TIME: 3239.914450 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.877880 GB ] [ VIRT MEM : 8.124073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.697510 s ] [ CPU TIME: 3239.943972 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 10747 +* Number of fragmented tasks 507 +* Number of threads for PT2 72 +* Memory (Gb) 0.1167822659015656 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5515261207 0.205E-02 1.9454930989 0.1411594386 7.8092 + 8 -263.5519751161 0.669E-03 1.9487910108 0.1412379636 9.3988 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.013165 GB ] [ VIRT MEM : 8.252670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.750731 s ] [ CPU TIME: 4024.379916 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.013165 GB ] [ VIRT MEM : 8.252670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.751148 s ] [ CPU TIME: 4024.410037 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4422466050463137 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.05714730 +# PT2 -0.49434211 0.00062057 +# rPT2 -0.43320903 0.00054383 +# +# E+PT2 -263.55148941 0.00062057 +# E+rPT2 -263.49035633 0.00054383 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.551288418914795E-002 + E = -263.057147297927 + Variance = 1.94679075334044 + PT norm = 0.375655171219211 + PT2 = -0.494342108130400 + rPT2 = -0.433209032423676 + E+PT2 = -263.551489406057 +/- 6.205722781815032E-004 + E+rPT2 = -263.490356330351 +/- 5.438288823841195E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.12502257895 + Vee = 297.088572601963 + Vecp = 0.000000000000000E+000 + T = 262.727762457607 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4880 -263.59320889 + -0.5331 -263.60211234 + -0.5702 -263.60389087 + -0.5984 -263.60808534 + -0.6192 -263.61211037 + -0.6343 -263.61535563 + -0.6443 -263.61856527 + =========== =================== + +* Number of unique alpha determinants 3148 +* Number of unique beta determinants 3148 + +.. >>>>> [ RES MEM : 2.014282 GB ] [ VIRT MEM : 8.248764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.881655 s ] [ CPU TIME: 4033.581815 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3658490255475044E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.0571766094 0.045505 0.270E-01 + 2 -263.1332758141 0.045776 0.175E-02 + 3 -263.1341518698 0.044191 0.553E-04 + 4 -263.1342352196 0.044486 0.140E-05 + 5 -263.1342378077 0.044505 0.751E-07 + 6 -263.1342379255 0.044502 0.357E-08 + 7 -263.1342379312 0.044504 0.153E-09 + 8 -263.1342379314 0.044504 0.538E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.032219 GB ] [ VIRT MEM : 8.272556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.303096 s ] [ CPU TIME: 4063.727452 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.024113 GB ] [ VIRT MEM : 8.258686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.304614 s ] [ CPU TIME: 4063.836989 s ] <<<<< .. + +* Energy of state 1 -263.1342379314102 +* S^2 of state 1 0.4450406669268327E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.019970 GB ] [ VIRT MEM : 8.249405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.928456 s ] [ CPU TIME: 4095.110907 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.019970 GB ] [ VIRT MEM : 8.249405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.928871 s ] [ CPU TIME: 4095.141986 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -263.1342379314102 + +.. >>>>> [ RES MEM : 2.019817 GB ] [ VIRT MEM : 8.245499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.940321 s ] [ CPU TIME: 4095.962752 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.019817 GB ] [ VIRT MEM : 8.245499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.940714 s ] [ CPU TIME: 4095.992242 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21978 +* Number of fragmented tasks 749 +* Number of threads for PT2 72 +* Memory (Gb) 0.2277225911617279 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5466873176 0.177E-02 1.7451202560 0.1088275265 10.5543 + 6 -263.5472906037 0.109E-02 1.7465149472 0.1089850635 13.9862 + 10 -263.5453229506 0.980E-03 1.7382243264 0.1084758333 16.4731 + 15 -263.5458725918 0.733E-03 1.7408731513 0.1085961805 19.4358 + 19 -263.5462744832 0.668E-03 1.7429993552 0.1086777397 20.9911 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.234798 GB ] [ VIRT MEM : 8.432049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.270132 s ] [ CPU TIME: 5685.245197 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.234798 GB ] [ VIRT MEM : 8.432049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.270562 s ] [ CPU TIME: 5685.276353 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5308863573555943 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.13423793 +# PT2 -0.41203655 0.00066765 +# rPT2 -0.37164682 0.00060220 +# +# E+PT2 -263.54627448 0.00066765 +# E+rPT2 -263.50588475 0.00060220 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 4.450406669268327E-002 + E = -263.134237931410 + Variance = 1.74299935523867 + PT norm = 0.329663069932539 + PT2 = -0.412036551772700 + rPT2 = -0.371646815866091 + E+PT2 = -263.546274483183 +/- 6.676505741175300E-004 + E+rPT2 = -263.505884747276 +/- 6.022043649147619E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.11551530474 + Vee = 296.970153273968 + Vecp = 0.000000000000000E+000 + T = 262.759583877910 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4332 -263.59962872 + -0.4880 -263.59695270 + -0.5331 -263.60024898 + -0.5702 -263.60162437 + -0.5984 -263.60442344 + -0.6192 -263.60730548 + -0.6343 -263.60977752 + =========== =================== + +* Number of unique alpha determinants 5512 +* Number of unique beta determinants 5513 + +.. >>>>> [ RES MEM : 2.236305 GB ] [ VIRT MEM : 8.432049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.539395 s ] [ CPU TIME: 5704.255941 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7073212414979935E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.1342400694 0.044509 0.259E-01 + 2 -263.2154069991 0.040047 0.152E-02 + 3 -263.2163059612 0.038659 0.531E-04 + 4 -263.2163935854 0.038841 0.125E-05 + 5 -263.2163960139 0.038840 0.653E-07 + 6 -263.2163961237 0.038835 0.269E-08 + 7 -263.2163961286 0.038836 0.107E-09 + 8 -263.2163961288 0.038836 0.482E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.275913 GB ] [ VIRT MEM : 8.485794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.813762 s ] [ CPU TIME: 5795.721081 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.259613 GB ] [ VIRT MEM : 8.457954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.816416 s ] [ CPU TIME: 5795.912059 s ] <<<<< .. + +* Energy of state 1 -263.2163961288073 +* S^2 of state 1 0.3883628627300276E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.244690 GB ] [ VIRT MEM : 8.440205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.670085 s ] [ CPU TIME: 5833.936620 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.244690 GB ] [ VIRT MEM : 8.440205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.670571 s ] [ CPU TIME: 5833.972075 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -263.2163961288073 + +.. >>>>> [ RES MEM : 2.250397 GB ] [ VIRT MEM : 8.445110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.688314 s ] [ CPU TIME: 5835.245705 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.250397 GB ] [ VIRT MEM : 8.445110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.688792 s ] [ CPU TIME: 5835.280316 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 58301 +* Number of fragmented tasks 14092 +* Number of threads for PT2 72 +* Memory (Gb) 0.4496032416820526 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5449777102 0.941E-03 1.5027694138 0.0796379491 12.4397 + 7 -263.5453779222 0.683E-03 1.5091439948 0.0795210958 18.5732 + 8 -263.5453770538 0.588E-03 1.5104116927 0.0794673387 21.2044 + 12 -263.5455795211 0.535E-03 1.5105724705 0.0795430126 23.4867 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.554752 GB ] [ VIRT MEM : 8.702076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.410737 s ] [ CPU TIME: 7739.478170 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.554752 GB ] [ VIRT MEM : 8.702076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.411225 s ] [ CPU TIME: 7739.513126 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6223141584769433 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.21639613 +# PT2 -0.32942259 0.00048364 +# rPT2 -0.30511766 0.00044796 +# +# E+PT2 -263.54581872 0.00048364 +# E+rPT2 -263.52151379 0.00044796 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 3.883628627300276E-002 + E = -263.216396128807 + Variance = 1.51001774031065 + PT norm = 0.282236737346097 + PT2 = -0.329422590396471 + rPT2 = -0.305117657438281 + E+PT2 = -263.545818719204 +/- 4.836449673914953E-004 + E+rPT2 = -263.521513786246 +/- 4.479614446134457E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.15401724090 + Vee = 296.865209022797 + Vecp = 0.000000000000000E+000 + T = 262.820871867851 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3716 -263.59319207 + -0.4332 -263.59587508 + -0.4880 -263.59567519 + -0.5331 -263.59777728 + -0.5702 -263.59900423 + -0.5984 -263.60105988 + -0.6192 -263.60321618 + =========== =================== + +* Number of unique alpha determinants 10412 +* Number of unique beta determinants 10411 + +.. >>>>> [ RES MEM : 2.559380 GB ] [ VIRT MEM : 8.702076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.024337 s ] [ CPU TIME: 7783.284101 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1395258195698261 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.2163965654 0.038836 0.227E-01 + 2 -263.2962539255 0.028891 0.119E-02 + 3 -263.2970732350 0.027781 0.488E-04 + 4 -263.2971590728 0.027753 0.145E-05 + 5 -263.2971619048 0.027727 0.120E-06 + 6 -263.2971621053 0.027719 0.656E-08 + 7 -263.2971621173 0.027720 0.274E-09 + 8 -263.2971621179 0.027721 0.100E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.629097 GB ] [ VIRT MEM : 8.804626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.114113 s ] [ CPU TIME: 8076.997008 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.596138 GB ] [ VIRT MEM : 8.748955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.118998 s ] [ CPU TIME: 8077.348197 s ] <<<<< .. + +* Energy of state 1 -263.2971621178602 +* S^2 of state 1 0.2772053116162439E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.563297 GB ] [ VIRT MEM : 8.711842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.589683 s ] [ CPU TIME: 8137.342928 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.563297 GB ] [ VIRT MEM : 8.711842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.590270 s ] [ CPU TIME: 8137.385391 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -263.2971621178602 + +.. >>>>> [ RES MEM : 2.572094 GB ] [ VIRT MEM : 8.721630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.617236 s ] [ CPU TIME: 8139.321549 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.572094 GB ] [ VIRT MEM : 8.721630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.617798 s ] [ CPU TIME: 8139.362353 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 138266 +* Number of fragmented tasks 23619 +* Number of threads for PT2 72 +* Memory (Gb) 0.8933645427227020 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5489661454 0.318E-03 1.2617268406 0.0554650921 15.6283 + 5 -263.5493076498 0.555E-03 1.2588990956 0.0556467625 17.9670 + 6 -263.5499437227 0.806E-03 1.2622925048 0.0557858400 21.3845 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.340675 GB ] [ VIRT MEM : 9.391182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.387885 s ] [ CPU TIME: 9678.413643 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 3.340675 GB ] [ VIRT MEM : 9.391182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.388482 s ] [ CPU TIME: 9678.456384 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7090593406584754 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.29716212 +# PT2 -0.25278160 0.00080551 +# rPT2 -0.23942508 0.00076295 +# +# E+PT2 -263.54994372 0.00080551 +# E+rPT2 -263.53658719 0.00076295 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 2.772053116162439E-002 + E = -263.297162117860 + Variance = 1.26229250479739 + PT norm = 0.236190262254209 + PT2 = -0.252781604867607 + rPT2 = -0.239425075895607 + E+PT2 = -263.549943722728 +/- 8.055120508798644E-004 + E+rPT2 = -263.536587193756 +/- 7.629502313578019E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.21733368619 + Vee = 296.779759171362 + Vecp = 0.000000000000000E+000 + T = 262.888872175523 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3051 -263.59152417 + -0.3716 -263.59224470 + -0.4332 -263.59391305 + -0.4880 -263.59425367 + -0.5331 -263.59576676 + -0.5702 -263.59680832 + -0.5984 -263.59836857 + =========== =================== + +* Number of unique beta determinants 20807 +* Number of unique alpha determinants 20806 + +.. >>>>> [ RES MEM : 3.335640 GB ] [ VIRT MEM : 9.381508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.487376 s ] [ CPU TIME: 9828.653564 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2788768410682678 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.2971633272 0.027721 0.173E-01 + 2 -263.3646236494 0.015268 0.730E-03 + 3 -263.3652221622 0.014703 0.416E-04 + 4 -263.3652944490 0.014646 0.120E-05 + 5 -263.3652968144 0.014624 0.933E-07 + 6 -263.3652969849 0.014618 0.486E-08 + 7 -263.3652969948 0.014617 0.216E-09 + 8 -263.3652969953 0.014618 0.952E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.474621 GB ] [ VIRT MEM : 9.585621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.037870 s ] [ CPU TIME: 10932.792079 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.408821 GB ] [ VIRT MEM : 9.474773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.046683 s ] [ CPU TIME: 10933.425430 s ] <<<<< .. + +* Energy of state 1 -263.3652969952648 +* S^2 of state 1 0.1461769174611982E-01 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.337044 GB ] [ VIRT MEM : 9.401039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.563521 s ] [ CPU TIME: 11006.188466 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.337044 GB ] [ VIRT MEM : 9.401039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.564320 s ] [ CPU TIME: 11006.246110 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -263.3652969952648 + +.. >>>>> [ RES MEM : 3.353443 GB ] [ VIRT MEM : 9.418568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.617249 s ] [ CPU TIME: 11010.011779 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.353443 GB ] [ VIRT MEM : 9.418568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.618009 s ] [ CPU TIME: 11010.066372 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 296194 +* Number of fragmented tasks 35759 +* Number of threads for PT2 72 +* Memory (Gb) 1.780887144804001 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5583195582 0.221E-02 1.0530481908 0.0387807768 26.4377 + 4 -263.5582318646 0.148E-02 1.0541089319 0.0386989964 32.8457 + 5 -263.5587009539 0.128E-02 1.0598633633 0.0387320237 36.6217 + 6 -263.5580446600 0.124E-02 1.0551527959 0.0386121414 42.5948 + 8 -263.5580773969 0.984E-03 1.0564613684 0.0385821722 44.7116 + 9 -263.5583816785 0.919E-03 1.0608188688 0.0385618645 49.2527 + 10 -263.5584848418 0.826E-03 1.0623112977 0.0385468251 50.4675 + 11 -263.5586104733 0.735E-03 1.0620744160 0.0385890693 52.1142 + 12 -263.5589906349 0.774E-03 1.0640477827 0.0386712821 64.1867 + 13 -263.5592355449 0.753E-03 1.0657427301 0.0387006039 68.6207 + 17 -263.5597214977 0.702E-03 1.0689076776 0.0387799527 72.7761 + 18 -263.5598842594 0.682E-03 1.0702513605 0.0388071947 76.4992 + 19 -263.5596017285 0.705E-03 1.0678672140 0.0387735793 78.9057 + 20 -263.5595197615 0.674E-03 1.0668813436 0.0387839836 83.8907 + 21 -263.5596560011 0.690E-03 1.0679658410 0.0388279073 93.5837 + 23 -263.5594971862 0.652E-03 1.0672292117 0.0387995348 97.9109 + 24 -263.5593268459 0.648E-03 1.0661619704 0.0387664793 99.9199 + 27 -263.5595479492 0.605E-03 1.0666236238 0.0388282993 107.0479 + 29 -263.5598207145 0.595E-03 1.0677522859 0.0388882893 111.8107 + 30 -263.5598356135 0.575E-03 1.0674952275 0.0389054063 119.1037 + 33 -263.5600209288 0.532E-03 1.0690947884 0.0389187471 121.4717 + 34 -263.5597556002 0.581E-03 1.0673288818 0.0388726774 123.3668 + 35 -263.5599440712 0.595E-03 1.0684215260 0.0389056857 125.9247 + 36 -263.5599122493 0.579E-03 1.0677181276 0.0389149985 129.1420 + 37 -263.5599509874 0.564E-03 1.0675675878 0.0389334451 135.4019 + 39 -263.5599065275 0.536E-03 1.0669495362 0.0389386442 138.5767 + 40 -263.5599880044 0.529E-03 1.0673937064 0.0389532833 140.9007 + 41 -263.5598378279 0.537E-03 1.0662055302 0.0389328359 143.4048 + 42 -263.5598096171 0.525E-03 1.0662478489 0.0389237697 147.8997 + 43 -263.5599259099 0.517E-03 1.0666111725 0.0389540066 151.0437 + 45 -263.5599600341 0.494E-03 1.0669777186 0.0389570445 154.3587 + 47 -263.5598117079 0.488E-03 1.0657161350 0.0389409410 161.4604 + 50 -263.5597415260 0.461E-03 1.0645485912 0.0389547302 167.5961 + 51 -263.5597314411 0.452E-03 1.0644166859 0.0389548084 171.2809 + 53 -263.5596990653 0.437E-03 1.0642674365 0.0389506243 173.7368 + 54 -263.5596223861 0.435E-03 1.0638105353 0.0389425249 175.5185 + 55 -263.5596227885 0.427E-03 1.0638057587 0.0389444992 180.4345 + 58 -263.5594808319 0.420E-03 1.0630144269 0.0389170880 187.3288 + 62 -263.5593651552 0.411E-03 1.0620836835 0.0388990527 190.2709 + 63 -263.5593476185 0.405E-03 1.0618462694 0.0388999748 194.4054 + 67 -263.5592424998 0.378E-03 1.0607400822 0.0388939864 198.6218 + 69 -263.5591939834 0.371E-03 1.0608183426 0.0388768314 201.2679 + 70 -263.5592403667 0.368E-03 1.0612309232 0.0388815446 205.0041 + 71 -263.5591655169 0.371E-03 1.0609697478 0.0388629893 207.9417 + 74 -263.5591601548 0.358E-03 1.0606784420 0.0388711243 215.9330 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.869820 GB ] [ VIRT MEM : 9.705269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 381.354897 s ] [ CPU TIME: 26482.157866 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.869820 GB ] [ VIRT MEM : 9.705269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 381.355692 s ] [ CPU TIME: 26482.214714 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7773530731505408 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.36529700 +# PT2 -0.19389839 0.00035522 +# rPT2 -0.18664180 0.00034193 +# +# E+PT2 -263.55919538 0.00035522 +# E+rPT2 -263.55193880 0.00034193 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 1.461769174611982E-002 + E = -263.365296995265 + Variance = 1.06085925900761 + PT norm = 0.197179469890746 + PT2 = -0.193898386971853 + rPT2 = -0.186641801626891 + E+PT2 = -263.559195382237 +/- 3.552237901991948E-004 + E+rPT2 = -263.551938796892 +/- 3.419296530462351E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.29772346671 + Vee = 296.728916095839 + Vecp = 0.000000000000000E+000 + T = 262.951970154158 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2394 -263.60622211 + -0.3051 -263.59900274 + -0.3716 -263.59686009 + -0.4332 -263.59674040 + -0.4880 -263.59643242 + -0.5331 -263.59713234 + -0.5702 -263.59769359 + =========== =================== + +* Number of unique beta determinants 45157 +* Number of unique alpha determinants 45021 + +.. >>>>> [ RES MEM : 3.960327 GB ] [ VIRT MEM : 9.793434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 389.208198 s ] [ CPU TIME: 27045.662543 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5680956766009331 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3652971392 0.014618 0.996E-02 + 2 -263.4074027907 0.004145 0.260E-03 + 3 -263.4077308625 0.003954 0.338E-04 + 4 -263.4077704097 0.003937 0.155E-05 + 5 -263.4077732055 0.003941 0.167E-06 + 6 -263.4077735031 0.003940 0.831E-08 + 7 -263.4077735208 0.003940 0.330E-09 + 8 -263.4077735216 0.003941 0.160E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.205227 GB ] [ VIRT MEM : 10.166172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 449.674574 s ] [ CPU TIME: 31338.660234 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.926956 GB ] [ VIRT MEM : 9.798485 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 449.710906 s ] [ CPU TIME: 31341.269972 s ] <<<<< .. + +* Energy of state 1 -263.4077735216149 +* S^2 of state 1 0.3940570017706717E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.907780 GB ] [ VIRT MEM : 9.775120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 454.360876 s ] [ CPU TIME: 31444.818437 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 3.907780 GB ] [ VIRT MEM : 9.775120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 454.362049 s ] [ CPU TIME: 31444.903212 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -263.4077735216149 + +.. >>>>> [ RES MEM : 3.937126 GB ] [ VIRT MEM : 9.804909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 454.475997 s ] [ CPU TIME: 31453.084996 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 3.937126 GB ] [ VIRT MEM : 9.804909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 454.477122 s ] [ CPU TIME: 31453.167099 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 574116 +* Number of fragmented tasks 46237 +* Number of threads for PT2 72 +* Memory (Gb) 3.555932348966599 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5623574325 0.420E-02 0.8933830841 0.0291357238 63.0464 + 4 -263.5626152295 0.290E-02 0.8966561632 0.0291138565 64.7426 + 6 -263.5617627962 0.193E-02 0.8916560004 0.0289286465 83.6954 + 7 -263.5617203327 0.162E-02 0.8930706712 0.0288569262 88.1903 + 9 -263.5619460910 0.131E-02 0.8954008044 0.0288906882 101.5795 + 10 -263.5613823192 0.117E-02 0.8918680018 0.0287997311 107.2565 + 12 -263.5613093300 0.961E-03 0.8913614401 0.0287743608 123.3903 + 13 -263.5612027842 0.889E-03 0.8896369765 0.0287853245 129.5979 + 16 -263.5616385467 0.818E-03 0.8937522113 0.0288387796 131.4654 + 17 -263.5616882504 0.769E-03 0.8945504190 0.0288353813 134.4170 + 18 -263.5614889175 0.752E-03 0.8927301823 0.0288124516 148.4330 + 19 -263.5616288548 0.725E-03 0.8942411611 0.0288192176 155.9739 + 20 -263.5620408668 0.804E-03 0.8972143486 0.0288838630 159.4326 + 21 -263.5619965335 0.766E-03 0.8966599153 0.0288797780 167.3179 + 22 -263.5620745567 0.723E-03 0.8969689304 0.0289064595 176.8439 + 24 -263.5621491486 0.671E-03 0.8979047753 0.0289019245 186.1683 + 25 -263.5620148856 0.657E-03 0.8967977788 0.0288824800 189.5834 + 26 -263.5622248955 0.666E-03 0.8984471126 0.0289136033 192.8755 + 27 -263.5625834425 0.736E-03 0.9013621013 0.0289624579 200.8504 + 28 -263.5626154967 0.709E-03 0.9018145600 0.0289636337 205.7814 + 29 -263.5626708670 0.686E-03 0.9020921089 0.0289734365 211.4194 + 30 -263.5629718797 0.729E-03 0.9046047094 0.0290105686 219.6574 + 31 -263.5627558514 0.738E-03 0.9031232961 0.0289820744 240.8296 + 34 -263.5628534862 0.680E-03 0.9031996849 0.0290043636 245.8774 + 35 -263.5629135013 0.630E-03 0.9030626457 0.0290412644 247.9374 + 36 -263.5629992173 0.618E-03 0.9035947656 0.0290494972 252.8169 + 37 -263.5630288450 0.602E-03 0.9037605920 0.0290522762 257.8389 + 39 -263.5629580419 0.591E-03 0.9038256549 0.0290275003 267.9084 + 40 -263.5629607191 0.576E-03 0.9041399856 0.0290198122 269.2951 + 41 -263.5630398689 0.567E-03 0.9046211304 0.0290347169 272.9570 + 42 -263.5630350110 0.553E-03 0.9043142342 0.0290389585 284.4802 + 43 -263.5630850245 0.543E-03 0.9047403900 0.0290455320 297.2615 + 45 -263.5631543980 0.523E-03 0.9052574527 0.0290559682 301.5494 + 46 -263.5629704875 0.544E-03 0.9038328232 0.0290342475 313.1195 + 49 -263.5630555442 0.521E-03 0.9043598171 0.0290495646 320.1055 + 50 -263.5629349976 0.525E-03 0.9036598192 0.0290272339 321.5504 + 51 -263.5629458209 0.515E-03 0.9036460756 0.0290303551 324.4994 + 52 -263.5630073274 0.508E-03 0.9040399422 0.0290385125 333.7691 + 53 -263.5630729367 0.503E-03 0.9047051969 0.0290464055 340.9713 + 55 -263.5630609271 0.486E-03 0.9047895986 0.0290401771 361.4501 + 62 -263.5635572348 0.447E-03 0.9082797735 0.0291183200 367.0354 + 63 -263.5635739212 0.440E-03 0.9086906064 0.0291125253 380.0083 + 64 -263.5635560054 0.433E-03 0.9085930856 0.0291077858 385.5113 + 69 -263.5636537007 0.412E-03 0.9091371234 0.0291242442 398.5924 + 70 -263.5637837458 0.408E-03 0.9099210995 0.0291524093 401.1466 + 71 -263.5638015026 0.403E-03 0.9101747573 0.0291501999 406.5044 + 73 -263.5638177650 0.392E-03 0.9103495512 0.0291474469 410.2225 + 75 -263.5637099333 0.391E-03 0.9095685403 0.0291322350 414.8734 + 77 -263.5636747861 0.391E-03 0.9092608165 0.0291270364 428.3384 + 78 -263.5636537499 0.387E-03 0.9091500319 0.0291235194 432.5618 + 80 -263.5636399312 0.377E-03 0.9088996275 0.0291255374 439.6334 + 81 -263.5637262110 0.383E-03 0.9095786564 0.0291351967 443.7324 + 83 -263.5636387646 0.390E-03 0.9093914837 0.0291086016 446.4894 + 84 -263.5636377337 0.385E-03 0.9092938713 0.0291106638 458.0984 + 86 -263.5636799035 0.378E-03 0.9095087648 0.0291182282 462.6104 + 87 -263.5637248475 0.377E-03 0.9099880514 0.0291223868 468.8424 + 89 -263.5637658059 0.371E-03 0.9101218052 0.0291309104 472.0816 + 90 -263.5637295144 0.368E-03 0.9099257203 0.0291239691 475.3204 + 91 -263.5637600470 0.366E-03 0.9101970425 0.0291261845 482.9726 + 92 -263.5637972288 0.363E-03 0.9104689351 0.0291308570 487.3774 + 93 -263.5638342355 0.361E-03 0.9106392971 0.0291386179 498.1021 + 97 -263.5639292807 0.349E-03 0.9115456219 0.0291418852 504.3234 + 98 -263.5639042401 0.346E-03 0.9114472962 0.0291363273 507.7794 + 100 -263.5638328638 0.344E-03 0.9108957056 0.0291267837 512.3534 + 103 -263.5639644863 0.347E-03 0.9117614166 0.0291465750 520.5754 + 104 -263.5639376085 0.345E-03 0.9115594415 0.0291422838 529.6685 + 107 -263.5639181429 0.339E-03 0.9112446090 0.0291440163 533.3776 + 108 -263.5639608895 0.339E-03 0.9115144748 0.0291501341 538.4614 + 111 -263.5639390585 0.335E-03 0.9114148262 0.0291457717 553.2584 + 114 -263.5639741748 0.322E-03 0.9117308827 0.0291461267 560.6324 + 115 -263.5640255827 0.323E-03 0.9122540546 0.0291494149 564.8807 + 117 -263.5640473178 0.320E-03 0.9123594699 0.0291540484 569.6749 + 120 -263.5641016366 0.314E-03 0.9127518370 0.0291606635 573.5854 + 121 -263.5641132981 0.312E-03 0.9129518282 0.0291615748 579.5514 + 122 -263.5641077065 0.309E-03 0.9129363844 0.0291606872 581.4064 + 123 -263.5641496056 0.309E-03 0.9132159156 0.0291673789 593.2296 + 125 -263.5642141901 0.304E-03 0.9136427734 0.0291796849 610.6363 + 128 -263.5642309189 0.299E-03 0.9139623220 0.0291767728 612.3713 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.443657 GB ] [ VIRT MEM : 10.000847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1069.493291 s ] [ CPU TIME: 75462.298037 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 4.443657 GB ] [ VIRT MEM : 10.000847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1069.507218 s ] [ CPU TIME: 75463.284775 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8203514589085539 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.40777352 +# PT2 -0.15644030 0.00029922 +# rPT2 -0.15200531 0.00029074 +# +# E+PT2 -263.56421382 0.00029922 +# E+rPT2 -263.55977883 0.00029074 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 3.940570017706717E-003 + E = -263.407773521615 + Variance = 0.913717268420197 + PT norm = 0.170811542158150 + PT2 = -0.156440302575004 + rPT2 = -0.152005307125190 + E+PT2 = -263.564213824190 +/- 2.992213147277656E-004 + E+rPT2 = -263.559778828740 +/- 2.907385571041747E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.34413895225 + Vee = 296.697928486868 + Vecp = 0.000000000000000E+000 + T = 262.986896722324 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1866 -263.59418550 + -0.2394 -263.60095954 + -0.3051 -263.59850997 + -0.3716 -263.59719790 + -0.4332 -263.59704318 + -0.4880 -263.59677350 + -0.5331 -263.59724664 + =========== =================== + +* Number of unique beta determinants 94189 +* Number of unique alpha determinants 93744 + +.. >>>>> [ RES MEM : 4.596561 GB ] [ VIRT MEM : 10.145309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1093.992342 s ] [ CPU TIME: 77214.762216 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.147514127194881 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4077735271 0.003941 0.304E-02 + 2 -263.4206194418 0.001715 0.408E-03 + 3 -263.4211163127 0.001789 0.572E-04 + 4 -263.4212879978 0.002017 0.211E-04 + 5 -263.4213191043 0.002059 0.676E-06 + 6 -263.4213207211 0.002044 0.777E-07 + 7 -263.4213208798 0.002034 0.944E-08 + 8 -263.4213209003 0.002031 0.122E-08 + 9 -263.4213209027 0.002030 0.931E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.179981 GB ] [ VIRT MEM : 10.872612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1305.967515 s ] [ CPU TIME: 92256.997708 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.594200 GB ] [ VIRT MEM : 10.138714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1306.081160 s ] [ CPU TIME: 92264.497021 s ] <<<<< .. + +* Energy of state 1 -263.4213209026512 +* S^2 of state 1 0.2030105163081824E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.595703 GB ] [ VIRT MEM : 10.138714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1315.193036 s ] [ CPU TIME: 92433.559866 s ] <<<<< .. + +* Number of generators 655357 + +.. >>>>> [ RES MEM : 4.595703 GB ] [ VIRT MEM : 10.138714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1315.194954 s ] [ CPU TIME: 92433.696997 s ] <<<<< .. + +* Number of selectors 655357 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -263.4213209026512 + +.. >>>>> [ RES MEM : 4.674252 GB ] [ VIRT MEM : 10.217335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1315.504651 s ] [ CPU TIME: 92455.635768 s ] <<<<< .. + +* Number of generators 655357 + +.. >>>>> [ RES MEM : 4.674252 GB ] [ VIRT MEM : 10.217335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1315.506562 s ] [ CPU TIME: 92455.773571 s ] <<<<< .. + +* Number of selectors 655357 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 1141567 +* Number of fragmented tasks 50476 +* Number of threads for PT2 72 +* Memory (Gb) 7.106059452109039 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5663622463 0.284E-02 0.8658696469 0.0263873405 118.0902 + 4 -263.5665640586 0.194E-02 0.8689536896 0.0263879918 147.1731 + 5 -263.5652917267 0.200E-02 0.8628740728 0.0260932535 152.9341 + 6 -263.5660773495 0.181E-02 0.8680587198 0.0261794569 170.7111 + 7 -263.5659155487 0.153E-02 0.8694065324 0.0260857319 194.4410 + 8 -263.5661198302 0.133E-02 0.8703488884 0.0261336211 199.5263 + 9 -263.5662957584 0.118E-02 0.8705292494 0.0261958200 212.5869 + 10 -263.5664050358 0.116E-02 0.8722380342 0.0262167064 228.2061 + 11 -263.5662157089 0.106E-02 0.8710885306 0.0261629021 232.9463 + 12 -263.5666636671 0.107E-02 0.8736964250 0.0262447592 247.9350 + 13 -263.5663240266 0.104E-02 0.8715166240 0.0261795486 255.9442 + 14 -263.5664681824 0.975E-03 0.8721790225 0.0262139686 276.5899 + 15 -263.5665244349 0.908E-03 0.8730238013 0.0262170374 281.0571 + 18 -263.5669033661 0.788E-03 0.8733533229 0.0263264589 293.7911 + 19 -263.5669937645 0.751E-03 0.8737533462 0.0263496542 329.2761 + 20 -263.5667790192 0.744E-03 0.8717140278 0.0263340278 333.9318 + 22 -263.5669263296 0.648E-03 0.8729048889 0.0263453775 341.8935 + 23 -263.5668994188 0.620E-03 0.8735252276 0.0263179800 367.2961 + 24 -263.5669336844 0.594E-03 0.8742336153 0.0263079708 396.3311 + 27 -263.5669319572 0.554E-03 0.8752053150 0.0262913823 415.0761 + 28 -263.5670217866 0.541E-03 0.8751467123 0.0263207760 425.3486 + 29 -263.5669437518 0.528E-03 0.8746293362 0.0263055509 435.3661 + 30 -263.5670475094 0.520E-03 0.8750589405 0.0263292650 445.4972 + 31 -263.5669143217 0.521E-03 0.8743914351 0.0262990024 449.1321 + 32 -263.5670159413 0.514E-03 0.8752997856 0.0263041104 462.5672 + 33 -263.5671501042 0.516E-03 0.8760541026 0.0263254743 489.5491 + 35 -263.5672451836 0.542E-03 0.8768487875 0.0263420370 500.8652 + 36 -263.5671771656 0.531E-03 0.8764910201 0.0263345333 531.9279 + 38 -263.5670719380 0.539E-03 0.8760074580 0.0263129101 535.7121 + 39 -263.5671219057 0.527E-03 0.8762236680 0.0263233476 542.4021 + 41 -263.5672375327 0.513E-03 0.8770678753 0.0263399659 547.7187 + 42 -263.5671756831 0.504E-03 0.8765272097 0.0263331904 579.6931 + 43 -263.5672492749 0.498E-03 0.8770133296 0.0263472735 598.5501 + 44 -263.5671770997 0.492E-03 0.8763868314 0.0263381093 601.8717 + 46 -263.5672086976 0.470E-03 0.8761236478 0.0263572567 609.9081 + 47 -263.5672763967 0.465E-03 0.8761848814 0.0263789446 627.6101 + 48 -263.5672373148 0.457E-03 0.8755347682 0.0263829319 630.8121 + 50 -263.5672541809 0.441E-03 0.8757879771 0.0263795819 634.1271 + 51 -263.5672603058 0.432E-03 0.8758875665 0.0263762584 645.1527 + 52 -263.5673278118 0.429E-03 0.8765147906 0.0263832178 675.4421 + 54 -263.5672626049 0.416E-03 0.8764887220 0.0263663025 687.4661 + 55 -263.5671219795 0.389E-03 0.8756230640 0.0263496420 695.9631 + 56 -263.5670642748 0.387E-03 0.8752414107 0.0263412773 700.1474 + 59 -263.5671057614 0.368E-03 0.8756465574 0.0263420632 719.2811 + 60 -263.5671487785 0.364E-03 0.8757198003 0.0263548732 730.8621 + 61 -263.5670695631 0.367E-03 0.8754308764 0.0263362024 738.8171 + 62 -263.5670301551 0.363E-03 0.8751266243 0.0263307041 751.3081 + 64 -263.5672540222 0.385E-03 0.8768844168 0.0263630200 758.1331 + 67 -263.5671721694 0.374E-03 0.8764476077 0.0263437492 759.6080 + 68 -263.5671393189 0.370E-03 0.8762257953 0.0263363247 777.4871 + 70 -263.5672132622 0.372E-03 0.8762800378 0.0263578494 791.6601 + 73 -263.5671899716 0.354E-03 0.8757882317 0.0263638950 816.7069 + 75 -263.5672335262 0.355E-03 0.8759703158 0.0263725589 829.1401 + 76 -263.5672758065 0.353E-03 0.8762151600 0.0263809388 830.9434 + 77 -263.5672632685 0.348E-03 0.8761503550 0.0263773367 847.4862 + 79 -263.5672943076 0.341E-03 0.8761836838 0.0263879412 859.3931 + 80 -263.5672867310 0.336E-03 0.8762077187 0.0263848203 875.6171 + 82 -263.5672310286 0.331E-03 0.8758790028 0.0263733416 892.9791 + 83 -263.5671804254 0.331E-03 0.8756314717 0.0263621707 903.2185 + 86 -263.5673253691 0.321E-03 0.8758984599 0.0264041621 928.8011 + 89 -263.5672882507 0.320E-03 0.8754341910 0.0264033195 935.9421 + 91 -263.5672551278 0.314E-03 0.8752702389 0.0263963943 962.1741 + 92 -263.5672298126 0.312E-03 0.8750369121 0.0263939421 973.5971 + 96 -263.5673281902 0.309E-03 0.8756999141 0.0264041569 1004.9571 + 98 -263.5672845643 0.305E-03 0.8755079179 0.0263950919 1008.6551 + 100 -263.5672632977 0.299E-03 0.8752996644 0.0263925655 1011.2862 + 101 -263.5672396784 0.297E-03 0.8752071620 0.0263858947 1019.6291 + 104 -263.5673051378 0.296E-03 0.8758241590 0.0263933127 1052.6951 + 105 -263.5673171139 0.294E-03 0.8759571679 0.0263941544 1062.1341 + 106 -263.5673501582 0.293E-03 0.8761698224 0.0263990772 1063.6635 + 111 -263.5674493352 0.276E-03 0.8767801234 0.0264148169 1087.4181 + 112 -263.5675079351 0.280E-03 0.8770338461 0.0264281490 1099.7431 + 114 -263.5674802594 0.277E-03 0.8767567217 0.0264262973 1108.9405 + 115 -263.5674923425 0.275E-03 0.8768951359 0.0264272389 1131.1478 + 120 -263.5674735717 0.265E-03 0.8766240509 0.0264269902 1143.5900 + 121 -263.5674692959 0.263E-03 0.8765621322 0.0264269963 1146.2813 + 123 -263.5674160502 0.263E-03 0.8761423136 0.0264192215 1184.6784 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.000114 GB ] [ VIRT MEM : 10.153706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2503.404571 s ] [ CPU TIME: 177478.838591 s ] <<<<< .. + +* Number of generators 655357 + +.. >>>>> [ RES MEM : 5.000114 GB ] [ VIRT MEM : 10.153706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2503.406411 s ] [ CPU TIME: 177478.971006 s ] <<<<< .. + +* Number of selectors 655357 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8325478923405926 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42132090 +# PT2 -0.14609515 0.00026272 +# rPT2 -0.14233477 0.00025596 +# +# E+PT2 -263.56741605 0.00026272 +# E+rPT2 -263.56365568 0.00025596 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.030105163081824E-003 + E = -263.421320902651 + Variance = 0.876142313577171 + PT norm = 0.162539907450190 + PT2 = -0.146095147506219 + rPT2 = -0.142334773593519 + E+PT2 = -263.567416050157 +/- 2.627210257375419E-004 + E+rPT2 = -263.563655676245 +/- 2.559587936691616E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.35740285526 + Vee = 296.682046210029 + Vecp = 0.000000000000000E+000 + T = 263.002495521134 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1520 -263.62071667 + -0.1866 -263.59923395 + -0.2394 -263.60203824 + -0.3051 -263.59966849 + -0.3716 -263.59831533 + -0.4332 -263.59798817 + -0.4880 -263.59764128 + =========== =================== + +* Number of unique beta determinants 179449 +* Number of unique alpha determinants 172129 + +.. >>>>> [ RES MEM : 4.334179 GB ] [ VIRT MEM : 9.625465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2552.665030 s ] [ CPU TIME: 180982.534183 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.268526025116444 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4213209167 0.002030 0.885E-03 + 2 -263.4249049852 0.002421 0.182E-03 + 3 -263.4251035940 0.002596 0.305E-04 + 4 -263.4251769833 0.002849 0.972E-05 + 5 -263.4251931439 0.002938 0.535E-06 + 6 -263.4251945644 0.002932 0.117E-06 + 7 -263.4251947765 0.002924 0.868E-08 + 8 -263.4251948010 0.002921 0.128E-08 + 9 -263.4251948035 0.002919 0.128E-09 + 10 -263.4251948039 0.002919 0.167E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.533703 GB ] [ VIRT MEM : 11.057472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3030.148518 s ] [ CPU TIME: 214546.733076 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.303440 GB ] [ VIRT MEM : 9.591152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3030.291372 s ] [ CPU TIME: 214553.042280 s ] <<<<< .. + +* Energy of state 1 -263.4251948038586 +* S^2 of state 1 0.2918797681064917E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.211452 GB ] [ VIRT MEM : 9.419052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3048.359655 s ] [ CPU TIME: 214857.010910 s ] <<<<< .. + +* Number of generators 1310709 + +.. >>>>> [ RES MEM : 4.211452 GB ] [ VIRT MEM : 9.419052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3048.363050 s ] [ CPU TIME: 214857.254987 s ] <<<<< .. + +* Number of selectors 1310709 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -263.4251948038586 + +.. >>>>> [ RES MEM : 4.313416 GB ] [ VIRT MEM : 9.521561 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3049.074751 s ] [ CPU TIME: 214906.838714 s ] <<<<< .. + +* Number of generators 1310709 + +.. >>>>> [ RES MEM : 4.313416 GB ] [ VIRT MEM : 9.521561 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3049.078102 s ] [ CPU TIME: 214907.079782 s ] <<<<< .. + +* Number of selectors 1310709 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 2111371 +* Number of fragmented tasks 52091 +* Number of threads for PT2 72 +* Memory (Gb) 14.20631360422820 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5657000089 0.361E-02 0.8498840028 0.0251649392 263.9564 + 5 -263.5672711200 0.265E-02 0.8598550151 0.0254509051 298.7065 + 6 -263.5676814566 0.218E-02 0.8616835329 0.0255337682 361.3896 + 8 -263.5687088257 0.172E-02 0.8678712219 0.0256971218 378.6524 + 9 -263.5687064481 0.138E-02 0.8673493901 0.0256990923 439.1375 + 11 -263.5695793975 0.137E-02 0.8732597354 0.0258397326 444.5285 + 13 -263.5691548646 0.118E-02 0.8702692127 0.0257838909 481.1955 + 15 -263.5696558020 0.110E-02 0.8728209968 0.0258973036 503.1985 + 16 -263.5696458118 0.103E-02 0.8724529435 0.0258974495 536.3515 + 17 -263.5698450446 0.987E-03 0.8725000444 0.0259694848 552.7134 + 18 -263.5696056053 0.961E-03 0.8700385813 0.0259627586 576.6144 + 19 -263.5693018915 0.959E-03 0.8682682877 0.0259069811 578.4425 + 20 -263.5686604360 0.929E-03 0.8658066026 0.0257388961 611.1975 + 21 -263.5685960246 0.885E-03 0.8647882116 0.0257464737 627.2024 + 22 -263.5687656186 0.861E-03 0.8668646655 0.0257499125 633.0664 + 23 -263.5684559945 0.880E-03 0.8644231328 0.0257064509 685.7385 + 24 -263.5685569684 0.848E-03 0.8647989698 0.0257347121 713.3163 + 26 -263.5681040356 0.843E-03 0.8619047819 0.0256646851 715.9675 + 27 -263.5679836560 0.820E-03 0.8604927450 0.0256623538 750.6305 + 28 -263.5679906491 0.790E-03 0.8601722056 0.0256743622 771.6164 + 29 -263.5682551448 0.807E-03 0.8620317485 0.0257127465 784.8809 + 30 -263.5683723204 0.789E-03 0.8621703214 0.0257466168 809.2034 + 31 -263.5683273942 0.764E-03 0.8620516841 0.0257327537 842.9244 + 32 -263.5683390310 0.728E-03 0.8621504008 0.0257308340 847.1365 + 33 -263.5683629709 0.706E-03 0.8621667229 0.0257401772 879.2352 + 34 -263.5683967275 0.686E-03 0.8624463338 0.0257453511 909.5709 + 35 -263.5683458371 0.668E-03 0.8621287088 0.0257413514 935.1093 + 38 -263.5683097328 0.622E-03 0.8620933227 0.0257303269 956.1315 + 39 -263.5683474201 0.607E-03 0.8623776526 0.0257324350 968.5678 + 40 -263.5682626140 0.597E-03 0.8618226188 0.0257187999 976.9775 + 41 -263.5683060844 0.584E-03 0.8622975136 0.0257157642 1036.6277 + 42 -263.5683502693 0.572E-03 0.8625761854 0.0257238254 1049.5910 + 43 -263.5682857794 0.562E-03 0.8624220293 0.0257065398 1072.6926 + 45 -263.5683046876 0.537E-03 0.8624534153 0.0257073317 1075.1218 + 46 -263.5682269746 0.513E-03 0.8621848898 0.0256873302 1102.9497 + 47 -263.5680839051 0.522E-03 0.8612718365 0.0256597919 1153.6317 + 48 -263.5680950556 0.511E-03 0.8609793039 0.0256721503 1161.0992 + 50 -263.5680189920 0.494E-03 0.8602283036 0.0256681481 1164.0755 + 51 -263.5680721211 0.487E-03 0.8604387160 0.0256810129 1208.0806 + 52 -263.5680945460 0.478E-03 0.8608670071 0.0256755399 1216.6175 + 53 -263.5681114397 0.469E-03 0.8608698123 0.0256772775 1239.1062 + 55 -263.5682320827 0.460E-03 0.8616936847 0.0256983119 1256.1515 + 56 -263.5682015399 0.453E-03 0.8615013432 0.0256905561 1273.1017 + 59 -263.5680661458 0.435E-03 0.8610009124 0.0256567335 1288.3305 + 60 -263.5681298278 0.432E-03 0.8613447463 0.0256682338 1302.8129 + 61 -263.5681409852 0.425E-03 0.8615993349 0.0256659674 1318.0086 + 62 -263.5681248655 0.419E-03 0.8615895851 0.0256618431 1329.9705 + 64 -263.5681720159 0.407E-03 0.8620697179 0.0256669124 1409.8845 + 71 -263.5681068474 0.416E-03 0.8610088301 0.0256794739 1453.0487 + 74 -263.5680938113 0.400E-03 0.8609356903 0.0256725982 1501.6656 + 77 -263.5681938023 0.397E-03 0.8618842117 0.0256823603 1517.6123 + 78 -263.5682374892 0.395E-03 0.8621602374 0.0256893035 1543.6677 + 80 -263.5682426046 0.386E-03 0.8623274292 0.0256842393 1559.5628 + 81 -263.5682457697 0.381E-03 0.8623994619 0.0256828786 1569.4056 + 82 -263.5682212132 0.377E-03 0.8622207213 0.0256796780 1594.2206 + 83 -263.5681910430 0.374E-03 0.8620650283 0.0256734901 1630.3146 + 85 -263.5681991650 0.368E-03 0.8622357618 0.0256713903 1658.8287 + 89 -263.5681083176 0.358E-03 0.8614362506 0.0256672687 1662.2555 + 91 -263.5680694359 0.354E-03 0.8611428173 0.0256607471 1712.8216 + 92 -263.5680989711 0.351E-03 0.8613315690 0.0256662036 1737.4464 + 94 -263.5680291341 0.348E-03 0.8608310204 0.0256557915 1742.4821 + 95 -263.5680368754 0.344E-03 0.8610142809 0.0256543202 1753.2569 + 96 -263.5680114502 0.342E-03 0.8608662407 0.0256505257 1787.8936 + 97 -263.5680081680 0.338E-03 0.8608412985 0.0256497080 1828.2247 + 101 -263.5679622346 0.323E-03 0.8604746647 0.0256441388 1835.5096 + 103 -263.5679990193 0.318E-03 0.8606581181 0.0256499220 1869.3312 + 105 -263.5679545116 0.317E-03 0.8601737785 0.0256472605 1919.0876 + 111 -263.5680639020 0.316E-03 0.8614396325 0.0256537440 1940.6743 + 114 -263.5681705315 0.324E-03 0.8619619197 0.0256754997 2009.0746 + 120 -263.5682712029 0.303E-03 0.8621781508 0.0257024658 2034.5167 + 122 -263.5682753474 0.299E-03 0.8624488965 0.0256976894 2059.3316 + 123 -263.5682502086 0.297E-03 0.8621134885 0.0256971823 2094.2496 + 125 -263.5682236094 0.295E-03 0.8620174117 0.0256916588 2129.3234 + 126 -263.5681800259 0.296E-03 0.8616923576 0.0256853454 2138.0263 + 127 -263.5681851893 0.294E-03 0.8617483986 0.0256853378 2143.3855 + 128 -263.5681896920 0.291E-03 0.8616956100 0.0256883152 2158.5907 + 131 -263.5682067746 0.293E-03 0.8618947527 0.0256886325 2228.9285 + 134 -263.5681591542 0.286E-03 0.8617963050 0.0256771285 2234.2997 + 135 -263.5681645727 0.284E-03 0.8617542641 0.0256801803 2241.6870 + 137 -263.5681858732 0.280E-03 0.8618265527 0.0256854943 2259.7283 + 141 -263.5682075128 0.274E-03 0.8617472329 0.0256941614 2281.2399 + 142 -263.5682034744 0.272E-03 0.8617694770 0.0256923046 2297.2288 + 143 -263.5681991955 0.266E-03 0.8620119615 0.0256825913 2322.9486 + 144 -263.5682040415 0.264E-03 0.8619803937 0.0256848426 2338.2889 + 146 -263.5681820921 0.267E-03 0.8618664163 0.0256806859 2363.3618 + 147 -263.5681903020 0.265E-03 0.8620088755 0.0256798093 2367.9032 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.503368 GB ] [ VIRT MEM : 10.618267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5423.103754 s ] [ CPU TIME: 384637.531371 s ] <<<<< .. + +* Number of generators 1310709 + +.. >>>>> [ RES MEM : 5.503368 GB ] [ VIRT MEM : 10.618267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5423.107016 s ] [ CPU TIME: 384637.765640 s ] <<<<< .. + +* Number of selectors 1310709 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8361664781536537 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42519480 +# PT2 -0.14299550 0.00026539 +# rPT2 -0.13941534 0.00025874 +# +# E+PT2 -263.56819030 0.00026539 +# E+rPT2 -263.56461014 0.00025874 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.918797681064917E-003 + E = -263.425194803859 + Variance = 0.862008875480227 + PT norm = 0.160249210052863 + PT2 = -0.142995498152385 + rPT2 = -0.139415338834474 + E+PT2 = -263.568190302011 +/- 2.653886592198111E-004 + E+rPT2 = -263.564610142693 +/- 2.587441585645457E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.35937984097 + Vee = 296.673211638009 + Vecp = 0.000000000000000E+000 + T = 263.009433177653 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1423 -263.61018995 + -0.1520 -263.61878642 + -0.1866 -263.60087745 + -0.2394 -263.60257149 + -0.3051 -263.60028787 + -0.3716 -263.59895479 + -0.4332 -263.59856486 + =========== =================== + +* Number of unique beta determinants 351938 +* Number of unique alpha determinants 346703 + +.. >>>>> [ RES MEM : 5.667099 GB ] [ VIRT MEM : 11.065617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5529.110933 s ] [ CPU TIME: 392127.593987 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.516366552561522 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4251948048 0.002919 0.298E-03 + 2 -263.4265078010 0.003288 0.148E-04 + 3 -263.4265246544 0.003287 0.218E-05 + 4 -263.4265284470 0.003314 0.406E-06 + 5 -263.4265292496 0.003335 0.491E-07 + 6 -263.4265293566 0.003337 0.111E-07 + 7 -263.4265293790 0.003336 0.185E-08 + 8 -263.4265293833 0.003335 0.168E-09 + 9 -263.4265293837 0.003335 0.206E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.816830 GB ] [ VIRT MEM : 13.795952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6450.621694 s ] [ CPU TIME: 456803.207083 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.473171 GB ] [ VIRT MEM : 10.864788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6450.900334 s ] [ CPU TIME: 456809.983439 s ] <<<<< .. + +* Energy of state 1 -263.4265293836891 +* S^2 of state 1 0.3334994753252447E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.225407 GB ] [ VIRT MEM : 10.502522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6488.262892 s ] [ CPU TIME: 457338.604278 s ] <<<<< .. + +* Number of generators 2621416 + +.. >>>>> [ RES MEM : 5.225407 GB ] [ VIRT MEM : 10.502522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6488.269027 s ] [ CPU TIME: 457339.044783 s ] <<<<< .. + +* Number of selectors 2621416 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -263.4265293836891 + +.. >>>>> [ RES MEM : 5.559986 GB ] [ VIRT MEM : 10.839287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6489.918822 s ] [ CPU TIME: 457440.832746 s ] <<<<< .. + +* Number of generators 2621416 + +.. >>>>> [ RES MEM : 5.559986 GB ] [ VIRT MEM : 10.839287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6489.924905 s ] [ CPU TIME: 457441.270044 s ] <<<<< .. + +* Number of selectors 2621416 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 3977396 +* Number of fragmented tasks 52443 +* Number of threads for PT2 72 +* Memory (Gb) 28.40678521364927 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5682634906 0.373E-02 0.8669947721 0.0250796877 349.1513 + 4 -263.5695002121 0.285E-02 0.8710756581 0.0253717673 401.3762 + 5 -263.5683735374 0.242E-02 0.8600424372 0.0252934709 485.4617 + 6 -263.5684432637 0.195E-02 0.8590289202 0.0253496547 504.7831 + 7 -263.5681696892 0.166E-02 0.8558116860 0.0253679739 576.3706 + 8 -263.5687931800 0.157E-02 0.8612895530 0.0254167003 610.6137 + 9 -263.5683702490 0.139E-02 0.8579752879 0.0253791028 672.5648 + 10 -263.5683164959 0.124E-02 0.8576346000 0.0253743894 680.2181 + 11 -263.5682993348 0.112E-02 0.8543594399 0.0254641249 764.3007 + 12 -263.5685281515 0.104E-02 0.8550476838 0.0255285065 833.5217 + 13 -263.5682826891 0.991E-03 0.8536396687 0.0254855696 848.8137 + 14 -263.5677680692 0.106E-02 0.8508251914 0.0253890848 906.2750 + 15 -263.5682222099 0.108E-02 0.8540202046 0.0254502838 941.0227 + 16 -263.5681661635 0.101E-02 0.8539233198 0.0254471400 984.1937 + 17 -263.5680029687 0.967E-03 0.8531966749 0.0254063323 1041.0517 + 19 -263.5678140074 0.890E-03 0.8522585611 0.0253516364 1121.4057 + 20 -263.5677266995 0.887E-03 0.8523295149 0.0253189980 1134.4944 + 21 -263.5675566901 0.861E-03 0.8521745398 0.0252593562 1166.3864 + 22 -263.5675107754 0.821E-03 0.8518796103 0.0252491654 1176.6322 + 23 -263.5675790157 0.788E-03 0.8528150663 0.0252502241 1231.3947 + 24 -263.5679198956 0.829E-03 0.8555498357 0.0252958225 1302.3537 + 25 -263.5678713536 0.796E-03 0.8554465369 0.0252753824 1360.1196 + 28 -263.5682645199 0.757E-03 0.8587563749 0.0253340977 1428.1593 + 29 -263.5682442218 0.730E-03 0.8582649823 0.0253424556 1468.5257 + 30 -263.5683002316 0.708E-03 0.8585495529 0.0253419753 1549.6867 + 31 -263.5682105323 0.690E-03 0.8580490162 0.0253249587 1589.0078 + 32 -263.5683535567 0.689E-03 0.8588974967 0.0253510546 1607.7697 + 33 -263.5681955436 0.686E-03 0.8581829977 0.0253195164 1623.4648 + 34 -263.5682998266 0.674E-03 0.8588646839 0.0253400929 1733.5438 + 36 -263.5685628844 0.664E-03 0.8605791028 0.0253834698 1744.6037 + 37 -263.5686352975 0.650E-03 0.8612000781 0.0253941915 1841.6338 + 38 -263.5686663463 0.633E-03 0.8610761837 0.0254095326 1847.6032 + 40 -263.5688686525 0.617E-03 0.8619907352 0.0254551210 1856.9981 + 41 -263.5687284610 0.618E-03 0.8605067250 0.0254474178 1928.8358 + 43 -263.5685704000 0.604E-03 0.8591129275 0.0254258324 1983.1077 + 44 -263.5685991551 0.591E-03 0.8589077546 0.0254413785 1999.0311 + 45 -263.5687520408 0.598E-03 0.8597630957 0.0254713183 2054.7307 + 47 -263.5687184207 0.574E-03 0.8595795023 0.0254597906 2156.5147 + 49 -263.5686734732 0.557E-03 0.8599069134 0.0254330414 2177.4296 + 50 -263.5686628482 0.545E-03 0.8600140561 0.0254263002 2207.6957 + 51 -263.5686463436 0.535E-03 0.8600607567 0.0254180053 2273.3157 + 52 -263.5686369186 0.524E-03 0.8600585223 0.0254130522 2279.7815 + 53 -263.5686176914 0.507E-03 0.8597237283 0.0254180777 2305.3980 + 54 -263.5686244362 0.497E-03 0.8597314205 0.0254237189 2327.5465 + 55 -263.5684900504 0.507E-03 0.8586873084 0.0254069116 2368.6888 + 58 -263.5686628315 0.493E-03 0.8603832266 0.0254250294 2418.9378 + 59 -263.5685953638 0.489E-03 0.8594473103 0.0254256734 2428.6737 + 60 -263.5685579399 0.482E-03 0.8594108874 0.0254156150 2439.6977 + 61 -263.5684995639 0.478E-03 0.8591759723 0.0253999360 2501.1436 + 63 -263.5684923102 0.463E-03 0.8589006099 0.0254043999 2577.3334 + 68 -263.5684635190 0.442E-03 0.8585567762 0.0254060036 2620.1297 + 69 -263.5685090962 0.438E-03 0.8589861686 0.0254098978 2629.3767 + 70 -263.5685453345 0.434E-03 0.8593007402 0.0254150750 2668.6760 + 71 -263.5685861296 0.429E-03 0.8596491253 0.0254193093 2703.6638 + 72 -263.5686243318 0.425E-03 0.8600022655 0.0254250469 2731.0578 + 74 -263.5686567379 0.417E-03 0.8605923473 0.0254202428 2777.1237 + 76 -263.5685720415 0.411E-03 0.8599789769 0.0254061820 2822.7601 + 77 -263.5686350745 0.410E-03 0.8603107115 0.0254190480 2884.0376 + 78 -263.5687111519 0.412E-03 0.8609453564 0.0254287384 2958.9047 + 80 -263.5687343230 0.414E-03 0.8612139481 0.0254289692 2972.4328 + 82 -263.5686189129 0.412E-03 0.8602560051 0.0254123008 3003.9267 + 83 -263.5685991237 0.408E-03 0.8602525211 0.0254067154 3055.2869 + 84 -263.5686678068 0.395E-03 0.8603331430 0.0254278875 3058.3138 + 85 -263.5686535403 0.390E-03 0.8601384282 0.0254282218 3065.1987 + 86 -263.5686315789 0.387E-03 0.8600284339 0.0254247560 3079.3440 + 87 -263.5685908978 0.384E-03 0.8595718270 0.0254232981 3166.5786 + 89 -263.5685481225 0.378E-03 0.8592525879 0.0254168694 3188.0308 + 91 -263.5684426631 0.378E-03 0.8585966533 0.0253984304 3239.6940 + 93 -263.5684206446 0.370E-03 0.8583149065 0.0253988457 3272.9921 + 95 -263.5684153439 0.367E-03 0.8582049199 0.0253994328 3300.4917 + 97 -263.5683623600 0.363E-03 0.8578042239 0.0253936641 3363.4077 + 100 -263.5684042234 0.335E-03 0.8581413029 0.0253974681 3408.3803 + 101 -263.5683745488 0.333E-03 0.8581441437 0.0253869131 3416.3236 + 103 -263.5683037137 0.331E-03 0.8574609839 0.0253802092 3483.6557 + 105 -263.5683037795 0.328E-03 0.8577218706 0.0253741505 3544.4185 + 106 -263.5683505298 0.328E-03 0.8581100102 0.0253802758 3575.1087 + 111 -263.5683866048 0.317E-03 0.8583392115 0.0253871361 3650.7184 + 113 -263.5684382613 0.313E-03 0.8586285964 0.0253974720 3727.2042 + 115 -263.5684833556 0.316E-03 0.8589772273 0.0254052897 3745.0898 + 119 -263.5685193488 0.299E-03 0.8591391894 0.0254160256 3759.5825 + 120 -263.5684984927 0.297E-03 0.8588616104 0.0254158828 3857.9098 + 123 -263.5685442557 0.294E-03 0.8589901050 0.0254272355 3912.1572 + 124 -263.5685389157 0.292E-03 0.8589098403 0.0254268907 3952.6114 + 125 -263.5685780259 0.292E-03 0.8591163100 0.0254342228 3960.6907 + 126 -263.5685832676 0.290E-03 0.8590692237 0.0254368663 4028.1467 + 131 -263.5686807815 0.275E-03 0.8598600998 0.0254487737 4088.0172 + 132 -263.5687116596 0.274E-03 0.8601579993 0.0254520747 4100.8978 + 135 -263.5686939131 0.272E-03 0.8599259748 0.0254517459 4116.7470 + 136 -263.5687045404 0.270E-03 0.8601583769 0.0254503850 4177.9826 + 137 -263.5687183188 0.268E-03 0.8602029753 0.0254534026 4187.1201 + 138 -263.5687455955 0.268E-03 0.8603331364 0.0254582324 4191.5560 + 139 -263.5687781206 0.268E-03 0.8605758229 0.0254625978 4208.0732 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.458645 GB ] [ VIRT MEM : 12.135681 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10709.971821 s ] [ CPU TIME: 758095.093792 s ] <<<<< .. + +* Number of generators 2621416 + +.. >>>>> [ RES MEM : 7.458645 GB ] [ VIRT MEM : 12.135681 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10709.978106 s ] [ CPU TIME: 758095.545506 s ] <<<<< .. + +* Number of selectors 2621416 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8371092622499617 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42652938 +# PT2 -0.14224874 0.00026774 +# rPT2 -0.13871665 0.00026109 +# +# E+PT2 -263.56877812 0.00026774 +# E+rPT2 -263.56524603 0.00026109 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.334994753252447E-003 + E = -263.426529383689 + Variance = 0.860575822879668 + PT norm = 0.159570040329906 + PT2 = -0.142248736919768 + rPT2 = -0.138716650640387 + E+PT2 = -263.568778120609 +/- 2.677399509279447E-004 + E+rPT2 = -263.565246034329 +/- 2.610918735699847E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.35943986623 + Vee = 296.669756745391 + Vecp = 0.000000000000000E+000 + T = 263.011613515707 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1394 -263.69149514 + -0.1423 -263.62147979 + -0.1520 -263.62046420 + -0.1866 -263.60220286 + -0.2394 -263.60316096 + -0.3051 -263.60084963 + -0.3716 -263.59950263 + =========== =================== + +* Number of unique beta determinants 653112 +* Number of unique alpha determinants 652098 + +.. >>>>> [ RES MEM : 6.806442 GB ] [ VIRT MEM : 12.521751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10975.514174 s ] [ CPU TIME: 776681.819823 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 72 +* Memory(Gb) 8.882643792778254 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4265293852 0.003335 0.343E-03 + 2 -263.4280757242 0.003768 0.171E-04 + 3 -263.4280960526 0.003813 0.304E-05 + 4 -263.4281025845 0.003890 0.832E-06 + 5 -263.4281046851 0.003940 0.935E-07 + 6 -263.4281048929 0.003945 0.154E-07 + 7 -263.4281049261 0.003943 0.183E-08 + 8 -263.4281049310 0.003942 0.320E-09 + 9 -263.4281049316 0.003941 0.369E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.635464 GB ] [ VIRT MEM : 18.513897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13290.642971 s ] [ CPU TIME: 938321.694919 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.791737 GB ] [ VIRT MEM : 12.496304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13291.167058 s ] [ CPU TIME: 938325.803727 s ] <<<<< .. + +* Energy of state 1 -263.4281049316221 +* S^2 of state 1 0.3940782449031950E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.704727 GB ] [ VIRT MEM : 12.048893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13364.127230 s ] [ CPU TIME: 939360.614071 s ] <<<<< .. + +* Number of generators 5242763 + +.. >>>>> [ RES MEM : 6.704727 GB ] [ VIRT MEM : 12.048893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13364.138993 s ] [ CPU TIME: 939361.458706 s ] <<<<< .. + +* Number of selectors 5242763 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.4281049316221 + +.. >>>>> [ RES MEM : 7.680553 GB ] [ VIRT MEM : 13.024982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13367.840760 s ] [ CPU TIME: 939556.101597 s ] <<<<< .. + +* Number of generators 5242763 + +.. >>>>> [ RES MEM : 7.680553 GB ] [ VIRT MEM : 13.024982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13367.851937 s ] [ CPU TIME: 939556.112688 s ] <<<<< .. + +* Number of selectors 5242763 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 7512179 +* Number of fragmented tasks 52953 +* Number of threads for PT2 72 +* Memory (Gb) 33.15245627988130 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5700417314 0.216E-02 0.8577317234 0.0254191275 749.0432 + 4 -263.5681229096 0.255E-02 0.8439253939 0.0250963963 822.2576 + 5 -263.5678615096 0.201E-02 0.8417925314 0.0250771584 1017.0966 + 6 -263.5681387701 0.164E-02 0.8404270227 0.0252200795 1094.9272 + 7 -263.5683123169 0.139E-02 0.8404288700 0.0252924789 1253.1687 + 8 -263.5685772570 0.123E-02 0.8440811461 0.0252957551 1413.2756 + 9 -263.5686516264 0.106E-02 0.8467072553 0.0252374381 1508.4296 + 10 -263.5689338057 0.990E-03 0.8499412303 0.0252483962 1592.2591 + 11 -263.5687540262 0.912E-03 0.8486507101 0.0252201227 1636.4417 + 12 -263.5686051716 0.844E-03 0.8477756250 0.0251954618 1819.1876 + 13 -263.5688811431 0.825E-03 0.8508404570 0.0251940038 1912.9311 + 14 -263.5687639033 0.772E-03 0.8510644700 0.0251453513 2047.5184 + 15 -263.5686724151 0.723E-03 0.8511941086 0.0251178306 2149.2786 + 16 -263.5686322795 0.677E-03 0.8514357032 0.0250930836 2170.1577 + 17 -263.5685602229 0.640E-03 0.8514956741 0.0250644592 2233.2756 + 18 -263.5686511203 0.609E-03 0.8530121113 0.0250511447 2406.9865 + 19 -263.5686311317 0.576E-03 0.8527647070 0.0250492660 2496.4677 + 20 -263.5688919970 0.533E-03 0.8530372314 0.0251454136 2622.7452 + 21 -263.5689911845 0.516E-03 0.8538448495 0.0251509697 2638.4656 + 22 -263.5690862505 0.501E-03 0.8544188720 0.0251667493 2729.8834 + 23 -263.5690579790 0.480E-03 0.8538939618 0.0251751467 2788.2007 + 24 -263.5692674340 0.506E-03 0.8549962894 0.0252150458 2950.9566 + 25 -263.5692358297 0.486E-03 0.8544406284 0.0252176313 3018.1665 + 26 -263.5695449573 0.561E-03 0.8568673133 0.0252674281 3137.6170 + 27 -263.5696612481 0.553E-03 0.8572729379 0.0253009111 3203.0894 + 28 -263.5697012672 0.534E-03 0.8574402277 0.0253125941 3334.1566 + 29 -263.5696402513 0.519E-03 0.8569414160 0.0253093530 3490.8082 + 30 -263.5696669269 0.502E-03 0.8570061338 0.0253160630 3550.3626 + 31 -263.5697190533 0.498E-03 0.8575210334 0.0253193895 3687.4445 + 32 -263.5697777386 0.486E-03 0.8575600474 0.0253361107 3724.6436 + 33 -263.5698103578 0.472E-03 0.8575569770 0.0253461152 3798.4612 + 34 -263.5698140507 0.458E-03 0.8580962228 0.0253349667 3992.2967 + 35 -263.5696748232 0.466E-03 0.8569389403 0.0253172357 4036.9306 + 36 -263.5698448405 0.484E-03 0.8580630457 0.0253416638 4126.3756 + 37 -263.5696719132 0.502E-03 0.8572439378 0.0253026934 4130.8705 + 38 -263.5697514831 0.495E-03 0.8572139785 0.0253287323 4250.2976 + 39 -263.5696887203 0.486E-03 0.8566394345 0.0253236578 4307.8097 + 40 -263.5697419818 0.477E-03 0.8569298360 0.0253337112 4412.6195 + 41 -263.5697312548 0.465E-03 0.8570105374 0.0253307904 4523.4326 + 42 -263.5696749861 0.468E-03 0.8567586611 0.0253198355 4606.5646 + 43 -263.5697189040 0.459E-03 0.8568947264 0.0253307526 4717.8538 + 44 -263.5698038308 0.456E-03 0.8572470271 0.0253500880 4744.7063 + 45 -263.5696754413 0.464E-03 0.8568233571 0.0253173429 4827.4716 + 46 -263.5697196295 0.456E-03 0.8568309239 0.0253293886 4898.1577 + 47 -263.5697424315 0.447E-03 0.8570421091 0.0253322470 4987.8508 + 48 -263.5697705667 0.438E-03 0.8570048672 0.0253421117 5037.6747 + 49 -263.5697735309 0.429E-03 0.8567612673 0.0253509100 5073.6153 + 50 -263.5697017538 0.427E-03 0.8564223179 0.0253345735 5217.2169 + 51 -263.5696565719 0.421E-03 0.8561703473 0.0253273619 5288.9146 + 52 -263.5696219862 0.414E-03 0.8563068059 0.0253124878 5333.3389 + 53 -263.5696737972 0.382E-03 0.8569196640 0.0253144284 5412.8525 + 54 -263.5696400960 0.377E-03 0.8562987026 0.0253192918 5508.1671 + 55 -263.5696142306 0.371E-03 0.8562531934 0.0253123447 5619.3313 + 58 -263.5695999372 0.368E-03 0.8560586248 0.0253100788 5679.5696 + 59 -263.5695926939 0.362E-03 0.8562810291 0.0253036757 5684.6836 + 60 -263.5696024526 0.356E-03 0.8565081359 0.0253006361 5789.3228 + 61 -263.5695585532 0.353E-03 0.8562574179 0.0252932802 5860.1377 + 62 -263.5695869992 0.349E-03 0.8564231922 0.0252976177 5942.8400 + 63 -263.5696073555 0.344E-03 0.8566457595 0.0252989114 6077.4144 + 67 -263.5696159482 0.339E-03 0.8565000983 0.0253068233 6165.4495 + 68 -263.5696259482 0.327E-03 0.8568625769 0.0252977865 6184.9537 + 69 -263.5696460057 0.323E-03 0.8570321318 0.0252986932 6292.1616 + 70 -263.5696286964 0.319E-03 0.8570057013 0.0252928105 6332.3146 + 71 -263.5696159191 0.315E-03 0.8568116849 0.0252923228 6411.9516 + 72 -263.5695642586 0.315E-03 0.8564297415 0.0252856730 6448.0280 + 73 -263.5695641631 0.310E-03 0.8563703897 0.0252886562 6457.2896 + 74 -263.5695178191 0.310E-03 0.8560112857 0.0252828319 6554.9925 + 75 -263.5695095931 0.306E-03 0.8559349920 0.0252813674 6584.2236 + 76 -263.5695055189 0.301E-03 0.8559724916 0.0252776238 6698.6229 + 77 -263.5695382852 0.299E-03 0.8562838041 0.0252800122 6740.6416 + 78 -263.5695331707 0.296E-03 0.8564734839 0.0252752107 6845.6340 + 79 -263.5696694701 0.322E-03 0.8573371589 0.0252974648 6903.1557 + 80 -263.5696731747 0.318E-03 0.8571104112 0.0253045063 6944.5981 + 81 -263.5696111228 0.306E-03 0.8568832030 0.0252877919 7005.1337 + 82 -263.5696459779 0.305E-03 0.8572102256 0.0252898439 7075.4719 + 84 -263.5697320794 0.306E-03 0.8575258572 0.0253125555 7206.6982 + 85 -263.5697146253 0.303E-03 0.8574593565 0.0253088969 7235.3577 + 86 -263.5696883035 0.301E-03 0.8572076415 0.0253061551 7288.2127 + 87 -263.5696853641 0.297E-03 0.8572069322 0.0253049967 7418.0659 + 88 -263.5696556938 0.295E-03 0.8567975744 0.0253062136 7430.2377 + 89 -263.5697274759 0.301E-03 0.8572094316 0.0253191218 7442.5396 + 91 -263.5697379650 0.294E-03 0.8572163031 0.0253221877 7579.2257 + 92 -263.5697349568 0.291E-03 0.8572705381 0.0253186557 7626.9265 + 93 -263.5697655254 0.290E-03 0.8575745947 0.0253224152 7710.6869 + 95 -263.5697314914 0.286E-03 0.8571829054 0.0253200811 7754.0781 + 96 -263.5697544610 0.283E-03 0.8574241826 0.0253211991 7801.4623 + 97 -263.5697822223 0.282E-03 0.8575676878 0.0253258174 7935.9486 + 98 -263.5698314981 0.283E-03 0.8575979846 0.0253412194 7969.1652 + 101 -263.5697461551 0.288E-03 0.8570284833 0.0253269298 8013.5747 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.224266 GB ] [ VIRT MEM : 13.989563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21404.343135 s ] [ CPU TIME: 1512361.101766 s ] <<<<< .. + +* Number of generators 5242763 + +.. >>>>> [ RES MEM : 9.224266 GB ] [ VIRT MEM : 13.989563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21404.355447 s ] [ CPU TIME: 1512361.113170 s ] <<<<< .. + +* Number of selectors 5242763 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8379517275646213 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42810493 +# PT2 -0.14166453 0.00028648 +# rPT2 -0.13816516 0.00027941 +# +# E+PT2 -263.56976946 0.00028648 +# E+rPT2 -263.56627009 0.00027941 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.940782449031950E-003 + E = -263.428104931622 + Variance = 0.857354689659689 + PT norm = 0.159145987279773 + PT2 = -0.141664530027471 + rPT2 = -0.138165159512087 + E+PT2 = -263.569769461650 +/- 2.864844008391864E-004 + E+rPT2 = -263.566270091134 +/- 2.794077171751837E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.36062780199 + Vee = 296.665964421265 + Vecp = 0.000000000000000E+000 + T = 263.015018227650 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1387 -263.82282720 + -0.1394 -263.74709347 + -0.1423 -263.64101722 + -0.1520 -263.62478670 + -0.1866 -263.60390874 + -0.2394 -263.60402752 + -0.3051 -263.60156097 + =========== =================== + +* Number of unique beta determinants 1174889 +* Number of unique alpha determinants 1181779 + +.. >>>>> [ RES MEM : 9.978794 GB ] [ VIRT MEM : 16.681610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22214.191410 s ] [ CPU TIME: 1568736.398002 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 72 +* Memory(Gb) 17.39753316342831 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4281049318 0.003941 0.283E-03 + 2 -263.4294410160 0.004381 0.885E-05 + 3 -263.4294524491 0.004381 0.165E-05 + 4 -263.4294552783 0.004395 0.320E-06 + 5 -263.4294563977 0.004402 0.583E-07 + 6 -263.4294565287 0.004396 0.852E-08 + 7 -263.4294565461 0.004394 0.127E-08 + 8 -263.4294565488 0.004394 0.141E-09 + 9 -263.4294565491 0.004394 0.125E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.588970 GB ] [ VIRT MEM : 28.616665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29394.727120 s ] [ CPU TIME: 2068437.178650 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.901627 GB ] [ VIRT MEM : 16.583447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29395.666531 s ] [ CPU TIME: 2068443.692507 s ] <<<<< .. + +* Energy of state 1 -263.4294565490818 +* S^2 of state 1 0.4394008515637789E-02 +* Saved determinants 10485760 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.611485 GB ] [ VIRT MEM : 13.288212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29543.378581 s ] [ CPU TIME: 2070441.345026 s ] <<<<< .. + +* Number of generators 10485458 + +.. >>>>> [ RES MEM : 8.611485 GB ] [ VIRT MEM : 13.288212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29543.401518 s ] [ CPU TIME: 2070442.992741 s ] <<<<< .. + +* Number of selectors 10485458 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4294565490818 + +.. >>>>> [ RES MEM : 9.666599 GB ] [ VIRT MEM : 14.346157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29550.862456 s ] [ CPU TIME: 2070829.388632 s ] <<<<< .. + +* Number of generators 10485458 + +.. >>>>> [ RES MEM : 9.666599 GB ] [ VIRT MEM : 14.346157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29550.884485 s ] [ CPU TIME: 2070829.410548 s ] <<<<< .. + +* Number of selectors 10485458 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 13900974 +* Number of fragmented tasks 53261 +* Number of threads for PT2 72 +* Memory (Gb) 32.91650627426803 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5676879970 0.158E-02 0.8316838211 0.0248044592 1461.9055 + 4 -263.5691805874 0.195E-02 0.8426558935 0.0250137649 1783.6751 + 5 -263.5698634259 0.168E-02 0.8486466373 0.0251206041 2163.7817 + 6 -263.5693657331 0.145E-02 0.8464499064 0.0250063447 2412.3710 + 7 -263.5702148071 0.150E-02 0.8533284180 0.0251387643 2841.3011 + 8 -263.5703668070 0.130E-02 0.8555779305 0.0251553582 3060.3045 + 9 -263.5703410250 0.112E-02 0.8578773909 0.0250876608 3392.7927 + 10 -263.5704255223 0.100E-02 0.8589486894 0.0250976893 3548.0951 + 11 -263.5703848978 0.905E-03 0.8569897999 0.0251320496 3742.0116 + 12 -263.5706942102 0.883E-03 0.8595720371 0.0251620898 4025.3909 + 13 -263.5702298395 0.939E-03 0.8560015802 0.0251041806 4305.8782 + 14 -263.5700230575 0.893E-03 0.8555178887 0.0250308647 4582.3985 + 15 -263.5698788207 0.843E-03 0.8556979175 0.0249868832 4965.7660 + 17 -263.5698191067 0.745E-03 0.8568814114 0.0249336536 5203.0601 + 18 -263.5698214405 0.701E-03 0.8572396334 0.0249264243 5361.0293 + 19 -263.5697183902 0.650E-03 0.8561923602 0.0249134307 5663.7170 + 20 -263.5697786574 0.619E-03 0.8559926493 0.0249430012 5944.8270 + 21 -263.5697581756 0.589E-03 0.8561491968 0.0249294863 5986.1460 + 22 -263.5699390917 0.590E-03 0.8572537927 0.0249565698 6293.2291 + 23 -263.5697530308 0.594E-03 0.8552265720 0.0249428335 6485.1877 + 24 -263.5697672801 0.569E-03 0.8552603804 0.0249438370 6755.5450 + 25 -263.5698978662 0.561E-03 0.8554440077 0.0249810596 6936.9284 + 26 -263.5698944663 0.539E-03 0.8556898090 0.0249727205 7015.4659 + 27 -263.5699448253 0.521E-03 0.8560998104 0.0249777235 7309.7798 + 28 -263.5700733565 0.518E-03 0.8569238199 0.0250012480 7602.1720 + 29 -263.5697515097 0.596E-03 0.8541766628 0.0249674579 7937.4849 + 30 -263.5697737832 0.575E-03 0.8535919594 0.0249901982 8206.8603 + 31 -263.5695512336 0.600E-03 0.8525238710 0.0249434371 8410.2213 + 32 -263.5694894760 0.584E-03 0.8522594087 0.0249261268 8585.6069 + 33 -263.5694678587 0.566E-03 0.8521088485 0.0249255245 8914.7624 + 34 -263.5695009406 0.550E-03 0.8525183710 0.0249266089 9101.3792 + 35 -263.5696321986 0.550E-03 0.8535590376 0.0249425615 9298.5440 + 36 -263.5698480200 0.577E-03 0.8543646086 0.0249922837 9553.2102 + 37 -263.5699535651 0.571E-03 0.8546330496 0.0250200645 9647.0391 + 38 -263.5699033082 0.558E-03 0.8539897681 0.0250202799 9704.3534 + 39 -263.5698142078 0.551E-03 0.8533217408 0.0250056101 9947.3598 + 40 -263.5701047892 0.611E-03 0.8552066564 0.0250487824 10032.9981 + 41 -263.5700046372 0.604E-03 0.8545578475 0.0250315459 10310.7400 + 42 -263.5698024885 0.614E-03 0.8529173895 0.0250079127 10588.6525 + 43 -263.5699107024 0.610E-03 0.8539755536 0.0250148429 10915.0904 + 44 -263.5699623665 0.598E-03 0.8541004825 0.0250267171 10948.1338 + 45 -263.5699266211 0.585E-03 0.8537767632 0.0250202251 11168.8711 + 46 -263.5698924150 0.574E-03 0.8538108544 0.0250072417 11212.6830 + 47 -263.5698110745 0.567E-03 0.8533822851 0.0249895000 11473.5751 + 48 -263.5697638659 0.557E-03 0.8527789901 0.0249893252 11677.5392 + 49 -263.5697943096 0.546E-03 0.8530488586 0.0249946453 11754.9348 + 50 -263.5697913951 0.535E-03 0.8536369573 0.0249769284 12011.5311 + 51 -263.5697738617 0.525E-03 0.8535749896 0.0249731587 12160.6240 + 52 -263.5698405477 0.519E-03 0.8542849737 0.0249751873 12379.7806 + 53 -263.5700087172 0.514E-03 0.8553403514 0.0249991198 12462.0391 + 54 -263.5699635070 0.507E-03 0.8552214552 0.0249897641 12622.1481 + 55 -263.5699150111 0.500E-03 0.8544824645 0.0249955550 12879.4981 + 56 -263.5698595454 0.494E-03 0.8541180831 0.0249863307 12894.1070 + 58 -263.5699266743 0.480E-03 0.8546523071 0.0249969071 13125.3708 + 59 -263.5698733381 0.475E-03 0.8543192703 0.0249886112 13133.4672 + 60 -263.5698750453 0.467E-03 0.8542894563 0.0249910731 13341.4692 + 61 -263.5698481914 0.460E-03 0.8541136214 0.0249878672 13375.9703 + 62 -263.5699170026 0.458E-03 0.8544640310 0.0250015999 13508.4182 + 63 -263.5699315365 0.451E-03 0.8541890079 0.0250130946 13799.4021 + 67 -263.5698534896 0.440E-03 0.8541254645 0.0249793306 13964.2400 + 68 -263.5698519736 0.434E-03 0.8541688839 0.0249780542 14170.9638 + 69 -263.5697944159 0.431E-03 0.8537517731 0.0249693620 14375.5900 + 71 -263.5697342103 0.425E-03 0.8535403189 0.0249590098 14630.2543 + 73 -263.5698531455 0.422E-03 0.8544244768 0.0249773389 14709.1043 + 74 -263.5698040530 0.419E-03 0.8539310032 0.0249727225 14945.3259 + 75 -263.5698357057 0.414E-03 0.8543368384 0.0249707149 15072.1120 + 76 -263.5698403145 0.409E-03 0.8542623075 0.0249741309 15156.3921 + 77 -263.5698870486 0.406E-03 0.8545611975 0.0249809750 15391.4882 + 78 -263.5697832719 0.414E-03 0.8538909526 0.0249660517 15578.9871 + 79 -263.5698092043 0.410E-03 0.8542112175 0.0249677798 15706.8500 + 80 -263.5697718684 0.406E-03 0.8537966266 0.0249668097 15856.3120 + 81 -263.5698368338 0.392E-03 0.8541325081 0.0249823604 15968.5797 + 82 -263.5698568297 0.387E-03 0.8542973699 0.0249826162 16197.6581 + 84 -263.5698489960 0.378E-03 0.8539721826 0.0249888176 16368.9307 + 85 -263.5698158891 0.375E-03 0.8536300485 0.0249845077 16450.3938 + 86 -263.5698362027 0.371E-03 0.8537419878 0.0249879448 16755.0446 + 87 -263.5698580237 0.368E-03 0.8537487015 0.0249946763 16891.5907 + 89 -263.5698283724 0.361E-03 0.8534330689 0.0249947442 16967.6500 + 90 -263.5698107032 0.357E-03 0.8533331954 0.0249906985 17043.5761 + 91 -263.5698056185 0.353E-03 0.8532465604 0.0249896478 17292.0351 + 92 -263.5698364377 0.351E-03 0.8536007697 0.0249915547 17445.8331 + 93 -263.5698055723 0.348E-03 0.8533759659 0.0249874341 17566.5134 + 94 -263.5698349959 0.346E-03 0.8536722290 0.0249892290 17650.5300 + 95 -263.5697410536 0.343E-03 0.8529872480 0.0249731486 17744.9181 + 96 -263.5697650917 0.341E-03 0.8529995149 0.0249802835 17835.0631 + 97 -263.5697910985 0.338E-03 0.8529354630 0.0249914258 18035.0839 + 98 -263.5698347424 0.338E-03 0.8532748805 0.0249967567 18161.6111 + 100 -263.5698587318 0.331E-03 0.8536040365 0.0249951507 18266.3593 + 101 -263.5698223873 0.330E-03 0.8531272063 0.0249955420 18384.6970 + 103 -263.5698246453 0.326E-03 0.8532469622 0.0249935221 18602.4962 + 104 -263.5698294743 0.323E-03 0.8533528758 0.0249938445 18750.1541 + 105 -263.5698136768 0.320E-03 0.8532834180 0.0249908413 18943.4890 + 107 -263.5697676405 0.316E-03 0.8529580475 0.0249838468 18987.0150 + 108 -263.5697664668 0.313E-03 0.8529351959 0.0249836450 19027.5322 + 109 -263.5697545601 0.311E-03 0.8528607212 0.0249815287 19120.5400 + 110 -263.5697545110 0.308E-03 0.8528735933 0.0249815583 19303.3699 + 111 -263.5697495118 0.305E-03 0.8526900312 0.0249847592 19373.0781 + 112 -263.5697791316 0.304E-03 0.8529803060 0.0249864960 19464.9370 + 113 -263.5697451676 0.303E-03 0.8528102617 0.0249803242 19650.1530 + 114 -263.5697714885 0.289E-03 0.8525909003 0.0249975415 19884.0901 + 115 -263.5698317331 0.293E-03 0.8530653784 0.0250048443 19987.8041 + 118 -263.5697818934 0.291E-03 0.8521932002 0.0250080618 20109.0592 + 120 -263.5697355384 0.289E-03 0.8518904785 0.0250011019 20431.3311 + 121 -263.5697638088 0.288E-03 0.8521369445 0.0250043619 20481.6561 + 122 -263.5697077475 0.291E-03 0.8517940205 0.0249940916 20521.2897 + 123 -263.5697154069 0.289E-03 0.8519213288 0.0249940868 20810.6920 + 124 -263.5697232083 0.286E-03 0.8521835785 0.0249912775 20943.1764 + 125 -263.5696933091 0.286E-03 0.8519406294 0.0249874877 21124.5626 + 126 -263.5696664629 0.285E-03 0.8518018450 0.0249825711 21290.8839 + 127 -263.5696630215 0.282E-03 0.8517764947 0.0249825385 21385.2503 + 128 -263.5697005972 0.283E-03 0.8520123241 0.0249883966 21505.5160 + 129 -263.5698424795 0.285E-03 0.8530527018 0.0250064078 21624.3570 + 131 -263.5697956135 0.283E-03 0.8526227987 0.0250011046 21729.8601 + 132 -263.5697967421 0.281E-03 0.8526569399 0.0250003571 21818.8340 + 133 -263.5697976382 0.279E-03 0.8527081353 0.0249987831 21841.9413 + 134 -263.5698178285 0.277E-03 0.8529808018 0.0249987009 21920.5725 + 135 -263.5697921581 0.276E-03 0.8527041812 0.0249965874 21944.7311 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.911377 GB ] [ VIRT MEM : 17.830631 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51536.150080 s ] [ CPU TIME: 3634303.310513 s ] <<<<< .. + +* Number of generators 10485458 + +.. >>>>> [ RES MEM : 12.911377 GB ] [ VIRT MEM : 17.830631 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51536.172647 s ] [ CPU TIME: 3634303.332546 s ] <<<<< .. + +* Number of selectors 10485458 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42945655 +# PT2 -0.14033561 0.00027636 +# rPT2 -0.13691325 0.00026962 +# +# E+PT2 -263.56979216 0.00027636 +# E+rPT2 -263.56636979 0.00026962 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 4.394008515637789E-003 + E = -263.429456549082 + Variance = 0.852704181209406 + PT norm = 0.158103091056700 + PT2 = -0.140335608989876 + rPT2 = -0.136913245092474 + E+PT2 = -263.569792158072 +/- 2.763637877649178E-004 + E+rPT2 = -263.566369794174 +/- 2.696241052523761E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.36189797926 + Vee = 296.662969354999 + Vecp = 0.000000000000000E+000 + T = 263.017931853727 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1382 -263.57727363 + -0.1387 -263.63908218 + -0.1394 -263.66484262 + -0.1423 -263.63968256 + -0.1520 -263.62571272 + -0.1866 -263.60479276 + -0.2394 -263.60448344 + =========== =================== + +Wall time: 14:19:29 + diff --git a/pyrimidine/cc-pvdz/pyrimidine.natorb.out b/pyrimidine/cc-pvdz/pyrimidine.natorb.out new file mode 100644 index 0000000..b4a0dba --- /dev/null +++ b/pyrimidine/cc-pvdz/pyrimidine.natorb.out @@ -0,0 +1,233 @@ +Date: 07/11/2020 13:26:02 +=============== +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 : pyrimidine + + +Task server running : tcp://172.28.1.22:41379 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009007 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045218 s ] [ CPU TIME: 0.019895 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047041 s ] [ CPU TIME: 0.020590 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065470 s ] [ CPU TIME: 0.021710 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.066085 s ] [ CPU TIME: 0.022151 s ] <<<<< .. + +* mo_num 104 + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011047 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.164816 s ] [ CPU TIME: 1.756907 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011047 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.179587 s ] [ CPU TIME: 2.659113 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 10485760 +* Dimension of the psi arrays 10485760 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1174889 +* Number of unique alpha determinants 1181779 + Read psi_coef 10485760 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.212795 GB ] [ VIRT MEM : 7.142673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.442949 s ] [ CPU TIME: 3493.651650 s ] <<<<< .. + +* Number of active MOs 98 +* Number of core MOs 6 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 5 6 + Active MOs: + 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 + Core, Inactive and Active MOs: + 1 2 3 4 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 + +.. >>>>> [ RES MEM : 2.212795 GB ] [ VIRT MEM : 7.142673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.444485 s ] [ CPU TIME: 3493.762307 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 2.0000000000 10.0000000000 + 6 2.0000000000 12.0000000000 + 7 1.9890849724 13.9890849724 + 8 1.9872698333 15.9763548058 + 9 1.9862982379 17.9626530437 + 10 1.9823064251 19.9449594688 + 11 1.9821869858 21.9271464547 + 12 1.9810914260 23.9082378806 + 13 1.9788494096 25.8870872902 + 14 1.9773763835 27.8644636737 + 15 1.9772287506 29.8416924243 + 16 1.9750106371 31.8167030614 + 17 1.9736287290 33.7903317903 + 18 1.9731734186 35.7635052090 + 19 1.9703133610 37.7338185700 + 20 1.9445902125 39.6784087825 + 21 1.9400426601 41.6184514426 + 22 0.0540233983 41.6724748409 + 23 0.0431999566 41.7156747974 + 24 0.0213013421 41.7369761396 + 25 0.0181798419 41.7551559815 + 26 0.0164594640 41.7716154455 + 27 0.0154386706 41.7870541161 + 28 0.0144681206 41.8015222367 + 29 0.0132783611 41.8148005978 + 30 0.0120090394 41.8268096371 + 31 0.0109469706 41.8377566078 + 32 0.0102995522 41.8480561600 + 33 0.0102300764 41.8582862364 + 34 0.0093446852 41.8676309216 + 35 0.0074607336 41.8750916552 + 36 0.0067720241 41.8818636793 + 37 0.0060953017 41.8879589810 + 38 0.0059671133 41.8939260943 + 39 0.0051006372 41.8990267315 + 40 0.0049865295 41.9040132610 + 41 0.0049574767 41.9089707377 + 42 0.0045308792 41.9135016169 + 43 0.0044578186 41.9179594355 + 44 0.0044474766 41.9224069121 + 45 0.0043036221 41.9267105342 + 46 0.0042708046 41.9309813388 + 47 0.0041791956 41.9351605344 + 48 0.0040439128 41.9392044472 + 49 0.0040289066 41.9432333538 + 50 0.0036419637 41.9468753175 + 51 0.0034992081 41.9503745255 + 52 0.0032470552 41.9536215807 + 53 0.0031007781 41.9567223588 + 54 0.0028513453 41.9595737041 + 55 0.0022309630 41.9618046671 + 56 0.0022236613 41.9640283283 + 57 0.0020689812 41.9660973095 + 58 0.0019973743 41.9680946838 + 59 0.0019673175 41.9700620013 + 60 0.0019040645 41.9719660658 + 61 0.0018227607 41.9737888265 + 62 0.0017390994 41.9755279259 + 63 0.0015366755 41.9770646015 + 64 0.0015041317 41.9785687331 + 65 0.0013787044 41.9799474375 + 66 0.0012211759 41.9811686134 + 67 0.0011697232 41.9823383366 + 68 0.0011272887 41.9834656254 + 69 0.0010723318 41.9845379572 + 70 0.0010205675 41.9855585247 + 71 0.0009250482 41.9864835729 + 72 0.0008439201 41.9873274929 + 73 0.0008377472 41.9881652401 + 74 0.0008090192 41.9889742593 + 75 0.0008067436 41.9897810029 + 76 0.0008059513 41.9905869541 + 77 0.0007304038 41.9913173580 + 78 0.0007089418 41.9920262998 + 79 0.0006945653 41.9927208651 + 80 0.0006012403 41.9933221054 + 81 0.0006005267 41.9939226321 + 82 0.0005108808 41.9944335129 + 83 0.0004937784 41.9949272913 + 84 0.0004745181 41.9954018094 + 85 0.0004708481 41.9958726575 + 86 0.0004268796 41.9962995371 + 87 0.0004094812 41.9967090183 + 88 0.0003855000 41.9970945183 + 89 0.0003397356 41.9974342539 + 90 0.0003363689 41.9977706228 + 91 0.0002947377 41.9980653605 + 92 0.0002869732 41.9983523337 + 93 0.0002477664 41.9986001002 + 94 0.0002203064 41.9988204066 + 95 0.0001734924 41.9989938990 + 96 0.0001498712 41.9991437702 + 97 0.0001407251 41.9992844953 + 98 0.0001348828 41.9994193781 + 99 0.0001144349 41.9995338129 + 100 0.0001083926 41.9996422055 + 101 0.0001077553 41.9997499609 + 102 0.0000946896 41.9998446505 + 103 0.0000929118 41.9999375623 + 104 0.0000624377 42.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 2.216404 GB ] [ VIRT MEM : 7.232849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.472434 s ] [ CPU TIME: 3495.740842 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.216404 GB ] [ VIRT MEM : 7.232849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.473514 s ] [ CPU TIME: 3495.817390 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:02:24 + diff --git a/pyrimidine/cc-pvdz/pyrimidine.nofci.out b/pyrimidine/cc-pvdz/pyrimidine.nofci.out new file mode 100644 index 0000000..0f1c267 --- /dev/null +++ b/pyrimidine/cc-pvdz/pyrimidine.nofci.out @@ -0,0 +1,4365 @@ +Date: 07/11/2020 13:28:27 +=============== +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 : pyrimidine + + +Task server running : tcp://172.28.1.22:41379 +* mo_num 104 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001023 s ] [ CPU TIME: 0.149523 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.005534 s ] [ CPU TIME: 0.422900 s ] <<<<< .. + +* N_int 2 + MO map initialized: 14908530 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042737 s ] [ CPU TIME: 2.724475 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044968 s ] [ CPU TIME: 2.864386 s ] <<<<< .. + + AO map initialized : 18638565 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011433 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051091 s ] [ CPU TIME: 3.238740 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011475 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054572 s ] [ CPU TIME: 3.464956 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059505 s ] [ CPU TIME: 3.762199 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011559 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063555 s ] [ CPU TIME: 4.004191 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011730 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068109 s ] [ CPU TIME: 4.306615 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011730 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.069277 s ] [ CPU TIME: 4.387045 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013199 GB ] [ VIRT MEM : 5.014400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.157761 s ] [ CPU TIME: 8.895748 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013344 GB ] [ VIRT MEM : 5.014400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160908 s ] [ CPU TIME: 9.103699 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013367 GB ] [ VIRT MEM : 5.014400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.163837 s ] [ CPU TIME: 9.299224 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.013378 GB ] [ VIRT MEM : 5.014400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.166354 s ] [ CPU TIME: 9.468334 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.278060 +C 6.000000 0.000000 0.000000 -1.378035 +C 6.000000 0.000000 1.181508 -0.650197 +C 6.000000 0.000000 -1.181508 -0.650197 +N 7.000000 0.000000 1.197074 0.685918 +N 7.000000 0.000000 -1.197074 0.685918 +H 1.000000 0.000000 0.000000 2.358968 +H 1.000000 0.000000 0.000000 -2.456022 +H 1.000000 0.000000 2.143958 -1.144884 +H 1.000000 0.000000 -2.143958 -1.144884 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 112.042655944824 MB + Number of AO integrals : 9707418 + cpu time : 369.195874000000 s + wall time : 5.90656709671021 s ( x 62.5059984852507 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.129280 GB ] [ VIRT MEM : 5.189476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.005459 s ] [ CPU TIME: 374.107141 s ] <<<<< .. + + Buffers : 39.22267 MB / core + 50.90909 % in 3.20947599411011 s 52.1749649047852 MB + 97.27273 % in 5.16600298881531 s 163.814617156982 MB + Molecular integrals provided: + Size of MO map 163.828617095947 MB + Number of MO integrals: 8548737 + cpu time : 356.706456000000 s + wall time : 5.91380405426025 s ( x 60.3175980683756 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.840584 GB ] [ VIRT MEM : 5.969318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.923088 s ] [ CPU TIME: 732.608905 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.840584 GB ] [ VIRT MEM : 5.969318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.935791 s ] [ CPU TIME: 733.497512 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.841373 GB ] [ VIRT MEM : 5.969318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.032303 s ] [ CPU TIME: 740.256115 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.841373 GB ] [ VIRT MEM : 5.969318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.033006 s ] [ CPU TIME: 740.307498 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.844391 GB ] [ VIRT MEM : 5.972305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.059853 s ] [ CPU TIME: 742.213180 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.844463 GB ] [ VIRT MEM : 5.972305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.822909 s ] [ CPU TIME: 755.950021 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.844463 GB ] [ VIRT MEM : 5.972305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.823929 s ] [ CPU TIME: 756.022972 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.844463 GB ] [ VIRT MEM : 5.975292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.825074 s ] [ CPU TIME: 756.098906 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.856266 GB ] [ VIRT MEM : 5.998753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.827432 s ] [ CPU TIME: 756.264251 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.856266 GB ] [ VIRT MEM : 5.998753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.828223 s ] [ CPU TIME: 756.320913 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.856266 GB ] [ VIRT MEM : 5.998753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.851440 s ] [ CPU TIME: 757.965920 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.856266 GB ] [ VIRT MEM : 5.998753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.852207 s ] [ CPU TIME: 758.020882 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.860928 GB ] [ VIRT MEM : 7.891338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.403741 s ] [ CPU TIME: 791.364024 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.860928 GB ] [ VIRT MEM : 7.891338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.426749 s ] [ CPU TIME: 792.076576 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.863617 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.443542 s ] [ CPU TIME: 793.134783 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.863617 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.444415 s ] [ CPU TIME: 793.193405 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.863850 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.468327 s ] [ CPU TIME: 794.632845 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.863850 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.479167 s ] [ CPU TIME: 795.389270 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.864033 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.503625 s ] [ CPU TIME: 797.121156 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.864033 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.504488 s ] [ CPU TIME: 797.182220 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.864033 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.506078 s ] [ CPU TIME: 797.294171 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.864033 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.506921 s ] [ CPU TIME: 797.354429 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.864033 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.507296 s ] [ CPU TIME: 797.380745 s ] <<<<< .. + +* Nuclear repulsion energy 209.2515402214478 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.864033 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.508517 s ] [ CPU TIME: 797.467073 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.869308 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.514816 s ] [ CPU TIME: 797.913095 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.869308 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.515652 s ] [ CPU TIME: 797.972308 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.869308 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.516693 s ] [ CPU TIME: 798.045922 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.869537 GB ] [ VIRT MEM : 7.957558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.523525 s ] [ CPU TIME: 798.528159 s ] <<<<< .. + +* Energy of state 1 -262.7118975659936 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.869942 GB ] [ VIRT MEM : 7.960808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.593323 s ] [ CPU TIME: 803.452667 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.869942 GB ] [ VIRT MEM : 7.960808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.594220 s ] [ CPU TIME: 803.517142 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.870968 GB ] [ VIRT MEM : 7.963795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.595414 s ] [ CPU TIME: 803.596213 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.870968 GB ] [ VIRT MEM : 7.963795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.595799 s ] [ CPU TIME: 803.624199 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.870968 GB ] [ VIRT MEM : 7.963795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.596205 s ] [ CPU TIME: 803.653079 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7118975659936 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 98 + Active MOs: + 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 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.873341 GB ] [ VIRT MEM : 7.974518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.636233 s ] [ CPU TIME: 805.787637 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.873760 GB ] [ VIRT MEM : 7.974518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.324007 s ] [ CPU TIME: 818.358570 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.873928 GB ] [ VIRT MEM : 7.974518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.330855 s ] [ CPU TIME: 818.827938 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.873962 GB ] [ VIRT MEM : 7.974525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.372194 s ] [ CPU TIME: 821.754978 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.2469754185313193E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.71189757 +# PT2 -1.10007372 0.00000000 +# rPT2 -0.71244593 0.00000000 +# +# E+PT2 -263.81197128 0.00000000 +# E+rPT2 -263.42434349 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.711897565994 + Variance = 2.76740900904655 + PT norm = 0.737617987037189 + PT2 = -1.10007371718733 + rPT2 = -0.712445927126643 + E+PT2 = -263.811971283181 +/- 0.000000000000000E+000 + E+rPT2 = -263.424343493120 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.873962 GB ] [ VIRT MEM : 7.974525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.373971 s ] [ CPU TIME: 821.882320 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 = 209.251540221448 + Ven = -1032.28283886921 + Vee = 297.733583938934 + Vecp = 0.000000000000000E+000 + T = 262.585817142835 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.873997 GB ] [ VIRT MEM : 7.974525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.414493 s ] [ CPU TIME: 824.743440 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.873997 GB ] [ VIRT MEM : 7.974525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.418064 s ] [ CPU TIME: 824.986448 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.873997 GB ] [ VIRT MEM : 7.974525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.421413 s ] [ CPU TIME: 825.217916 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.874428 GB ] [ VIRT MEM : 7.974525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.461011 s ] [ CPU TIME: 828.009334 s ] <<<<< .. + +* Energy of state 1 -262.7405555386102 +* S^2 of state 1 0.2701678649916883E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.874599 GB ] [ VIRT MEM : 7.974525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.510829 s ] [ CPU TIME: 831.541668 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.874599 GB ] [ VIRT MEM : 7.974525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.511226 s ] [ CPU TIME: 831.570281 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7405555386102 + +.. >>>>> [ RES MEM : 1.878120 GB ] [ VIRT MEM : 7.977512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.518157 s ] [ CPU TIME: 832.067593 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.878120 GB ] [ VIRT MEM : 7.977512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.518538 s ] [ CPU TIME: 832.095369 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5893142335116864E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -263.7673566811 0.00 2.7165705078 0.4578825421 0.4273 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.881187 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.964652 s ] [ CPU TIME: 847.580870 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.881187 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.965034 s ] [ CPU TIME: 847.607797 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3679195201571266E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.74055554 +# PT2 -1.02680114 0.00000000 +# rPT2 -0.70430992 0.00000000 +# +# E+PT2 -263.76735668 0.00000000 +# E+rPT2 -263.44486546 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 2.701678649916883E-002 + E = -262.740555538610 + Variance = 2.71657050777470 + PT norm = 0.676670187096263 + PT2 = -1.02680114248494 + rPT2 = -0.704309924037123 + E+PT2 = -263.767356681095 +/- 0.000000000000000E+000 + E+rPT2 = -263.444865462647 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.35585077576 + Vee = 297.722200032668 + Vecp = 0.000000000000000E+000 + T = 262.641554983031 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7124 -265.22139217 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.881207 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.006101 s ] [ CPU TIME: 850.418671 s ] <<<<< .. + +* Energy of state 1 -262.7597219435787 +* S^2 of state 1 0.2758514715271630E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 9 +* Number of unique alpha determinants 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.881374 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.067734 s ] [ CPU TIME: 854.781371 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.881374 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.068130 s ] [ CPU TIME: 854.809888 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7597219435787 + +.. >>>>> [ RES MEM : 1.881374 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.072394 s ] [ CPU TIME: 855.115717 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.881374 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.072774 s ] [ CPU TIME: 855.143325 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5947294458746910E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -263.7361888605 0.00 2.6704626442 0.4107406878 0.4419 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.881821 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.532876 s ] [ CPU TIME: 872.196651 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.881821 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.533274 s ] [ CPU TIME: 872.224259 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6240442306365279E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.75972194 +# PT2 -0.97646692 0.00000000 +# rPT2 -0.69216613 0.00000000 +# +# E+PT2 -263.73618886 0.00000000 +# E+rPT2 -263.45188807 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 2.758514715271630E-002 + E = -262.759721943579 + Variance = 2.67046264417263 + PT norm = 0.640890542741199 + PT2 = -0.976466916959434 + rPT2 = -0.692166126220849 + E+PT2 = -263.736188860538 +/- 0.000000000000000E+000 + E+rPT2 = -263.451888069800 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.41980307132 + Vee = 297.714194716437 + Vecp = 0.000000000000000E+000 + T = 262.694346189854 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7043 -263.85215913 + -0.7124 -264.35246441 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.881863 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.590484 s ] [ CPU TIME: 876.115947 s ] <<<<< .. + +* Energy of state 1 -262.7764712633669 +* S^2 of state 1 0.4206273625362019E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 12 +* Number of unique alpha determinants 13 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.881958 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.640789 s ] [ CPU TIME: 879.632619 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.881958 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.641189 s ] [ CPU TIME: 879.661430 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7764712633669 + +.. >>>>> [ RES MEM : 1.881958 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.645498 s ] [ CPU TIME: 879.970456 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.881958 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.645877 s ] [ CPU TIME: 879.998118 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6055598706007003E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -263.7170551690 0.00 2.6339367919 0.3804736381 0.7691 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.882050 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.433789 s ] [ CPU TIME: 900.076213 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.882050 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.434186 s ] [ CPU TIME: 900.103552 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8441445647592122E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.77647126 +# PT2 -0.94058391 0.00000000 +# rPT2 -0.68134869 0.00000000 +# +# E+PT2 -263.71705517 0.00000000 +# E+rPT2 -263.45781995 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 4.206273625362019E-002 + E = -262.776471263367 + Variance = 2.63393679189904 + PT norm = 0.616825451882381 + PT2 = -0.940583905668737 + rPT2 = -0.681348690562595 + E+PT2 = -263.717055169036 +/- 0.000000000000000E+000 + E+rPT2 = -263.457819953930 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.45000651677 + Vee = 297.703293810469 + Vecp = 0.000000000000000E+000 + T = 262.718701221486 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6922 -263.83144653 + -0.7043 -263.84248558 + -0.7124 -264.13520983 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.882629 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.406648 s ] [ CPU TIME: 915.746178 s ] <<<<< .. + +* Energy of state 1 -262.7952765371283 +* S^2 of state 1 0.1200941861111792E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 20 +* Number of unique alpha determinants 20 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.882694 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.660691 s ] [ CPU TIME: 931.077773 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.882694 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.661081 s ] [ CPU TIME: 931.105372 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7952765371283 + +.. >>>>> [ RES MEM : 1.882694 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.665570 s ] [ CPU TIME: 931.423213 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.882694 GB ] [ VIRT MEM : 7.979782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.665949 s ] [ CPU TIME: 931.450417 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6272207200527191E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -263.7004319441 0.00 2.5913968188 0.3553470942 0.5399 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.882984 GB ] [ VIRT MEM : 7.979923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.247570 s ] [ CPU TIME: 961.041166 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.882984 GB ] [ VIRT MEM : 7.979923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.247921 s ] [ CPU TIME: 961.068164 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1089094816086217 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.79527654 +# PT2 -0.90515541 0.00000000 +# rPT2 -0.66784030 0.00000000 +# +# E+PT2 -263.70043194 0.00000000 +# E+rPT2 -263.46311683 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.200941861111792E-002 + E = -262.795276537128 + Variance = 2.59139681882593 + PT norm = 0.596109968223998 + PT2 = -0.905155406941620 + rPT2 = -0.667840297739522 + E+PT2 = -263.700431944070 +/- 0.000000000000000E+000 + E+rPT2 = -263.463116834868 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.47694884526 + Vee = 297.687465992391 + Vecp = 0.000000000000000E+000 + T = 262.742666094290 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6813 -263.72498889 + -0.6922 -263.76977544 + -0.7043 -263.79982093 + -0.7124 -263.98960077 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.883633 GB ] [ VIRT MEM : 7.991806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.342023 s ] [ CPU TIME: 967.681008 s ] <<<<< .. + +* Energy of state 1 -262.8146031801764 +* S^2 of state 1 0.1955879779557150E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 32 +* Number of unique alpha determinants 32 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.883854 GB ] [ VIRT MEM : 7.991806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.394709 s ] [ CPU TIME: 971.336906 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.883854 GB ] [ VIRT MEM : 7.991806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.395103 s ] [ CPU TIME: 971.364985 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8146031801764 + +.. >>>>> [ RES MEM : 1.883854 GB ] [ VIRT MEM : 7.991806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.399567 s ] [ CPU TIME: 971.685573 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.883854 GB ] [ VIRT MEM : 7.991806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.399947 s ] [ CPU TIME: 971.713255 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6705424189567566E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 70 -263.6646988779 0.942E-02 2.5275110964 0.3204719850 1.0114 + 76 -263.6832312117 0.00 2.5425949275 0.3310618934 1.0351 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.885490 GB ] [ VIRT MEM : 7.991806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.452011 s ] [ CPU TIME: 1032.137807 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.885490 GB ] [ VIRT MEM : 7.991806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.452408 s ] [ CPU TIME: 1032.165603 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1339694014594862 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.81460318 +# PT2 -0.86862803 0.00000000 +# rPT2 -0.65258275 0.00000000 +# +# E+PT2 -263.68323121 0.00000000 +# E+rPT2 -263.46718593 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.955879779557150E-002 + E = -262.814603180176 + Variance = 2.54259492746580 + PT norm = 0.575379781877236 + PT2 = -0.868628031535123 + rPT2 = -0.652582750544264 + E+PT2 = -263.683231211712 +/- 0.000000000000000E+000 + E+rPT2 = -263.467185930721 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.48820135997 + Vee = 297.664874029862 + Vecp = 0.000000000000000E+000 + T = 262.757183928485 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6678 -263.64122582 + -0.6813 -263.67911761 + -0.6922 -263.71763822 + -0.7043 -263.75116170 + -0.7124 -263.88420425 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.886841 GB ] [ VIRT MEM : 7.991875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.503284 s ] [ CPU TIME: 1035.628598 s ] <<<<< .. + +* Energy of state 1 -262.8391427032193 +* S^2 of state 1 0.2644187928442821E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 54 +* Number of unique alpha determinants 54 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.886894 GB ] [ VIRT MEM : 7.991875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.557477 s ] [ CPU TIME: 1039.329458 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.886894 GB ] [ VIRT MEM : 7.991875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.557858 s ] [ CPU TIME: 1039.356918 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8391427032193 + +.. >>>>> [ RES MEM : 1.886894 GB ] [ VIRT MEM : 7.991875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.563224 s ] [ CPU TIME: 1039.736348 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.886894 GB ] [ VIRT MEM : 7.991875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.563599 s ] [ CPU TIME: 1039.763218 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7571858167648315E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 68 -263.6452550409 0.949E-02 2.4680251191 0.2940484741 1.1249 + 154 -263.6638273966 0.00 2.4777858808 0.3044067537 1.5933 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.887268 GB ] [ VIRT MEM : 7.991875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.171712 s ] [ CPU TIME: 1142.107027 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.887268 GB ] [ VIRT MEM : 7.991875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.172104 s ] [ CPU TIME: 1142.132868 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1656152283314833 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.83914270 +# PT2 -0.82468469 0.00000000 +# rPT2 -0.63222970 0.00000000 +# +# E+PT2 -263.66382740 0.00000000 +# E+rPT2 -263.47137241 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 2.644187928442821E-002 + E = -262.839142703219 + Variance = 2.47778588076287 + PT norm = 0.551730689461196 + PT2 = -0.824684693416965 + rPT2 = -0.632229702186020 + E+PT2 = -263.663827396636 +/- 0.000000000000000E+000 + E+rPT2 = -263.471372405405 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.49963170893 + Vee = 297.632536868047 + Vecp = 0.000000000000000E+000 + T = 262.776411916216 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6526 -263.60141748 + -0.6678 -263.61719772 + -0.6813 -263.64349938 + -0.6922 -263.67353472 + -0.7043 -263.70383976 + -0.7124 -263.79782708 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.893867 GB ] [ VIRT MEM : 7.995945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.274140 s ] [ CPU TIME: 1149.185533 s ] <<<<< .. + +* Energy of state 1 -262.8693851488792 +* S^2 of state 1 0.2668853732784363E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 108 +* Number of unique alpha determinants 110 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.894016 GB ] [ VIRT MEM : 7.995945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.337203 s ] [ CPU TIME: 1153.420452 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.894016 GB ] [ VIRT MEM : 7.995945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.337583 s ] [ CPU TIME: 1153.448117 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8693851488792 + +.. >>>>> [ RES MEM : 1.894016 GB ] [ VIRT MEM : 7.995945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.342361 s ] [ CPU TIME: 1153.790732 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.894016 GB ] [ VIRT MEM : 7.995945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.342736 s ] [ CPU TIME: 1153.817874 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9304726123809814E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5175841083 0.141 2.3733426468 0.2087394383 1.1080 + 212 -263.6387159382 0.444E-02 2.3807215590 0.2736021847 2.1358 + 313 -263.6443296414 0.00 2.4029782616 0.2749688991 2.7944 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.894161 GB ] [ VIRT MEM : 7.995945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.154733 s ] [ CPU TIME: 1341.713549 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.894161 GB ] [ VIRT MEM : 7.995945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.155125 s ] [ CPU TIME: 1341.738145 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2039591491513632 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.86938515 +# PT2 -0.77494449 0.00000000 +# rPT2 -0.60781443 0.00000000 +# +# E+PT2 -263.64432964 0.00000000 +# E+rPT2 -263.47719958 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.668853732784363E-002 + E = -262.869385148879 + Variance = 2.40297826163635 + PT norm = 0.524374769698529 + PT2 = -0.774944492546169 + rPT2 = -0.607814428332643 + E+PT2 = -263.644329641425 +/- 0.000000000000000E+000 + E+rPT2 = -263.477199577212 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.51182558104 + Vee = 297.589859265521 + Vecp = 0.000000000000000E+000 + T = 262.801040945192 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6322 -263.62226611 + -0.6526 -263.61334288 + -0.6678 -263.61772631 + -0.6813 -263.63217543 + -0.6922 -263.65215619 + -0.7043 -263.67490438 + -0.7124 -263.74062959 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.905720 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.558817 s ] [ CPU TIME: 1368.617785 s ] <<<<< .. + +* Energy of state 1 -262.9077815475921 +* S^2 of state 1 0.2923583933006754E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 195 +* Number of unique alpha determinants 194 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.905720 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.647907 s ] [ CPU TIME: 1384.622381 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.905720 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.648288 s ] [ CPU TIME: 1384.649455 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9077815475921 + +.. >>>>> [ RES MEM : 1.905720 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.653237 s ] [ CPU TIME: 1384.999522 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.905720 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.653619 s ] [ CPU TIME: 1385.027031 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1277046203613281E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5040379601 0.126 2.2733724666 0.1845095329 1.4846 + 262 -263.6215992854 0.627E-02 2.2938956231 0.2431584927 2.4897 + 406 -263.6256664494 0.533E-02 2.3151181469 0.2438218156 3.5569 + 556 -263.6282553193 0.451E-02 2.3198651107 0.2449920304 4.5903 + 626 -263.6256001435 0.00 2.3057549249 0.2446526415 5.0227 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.906384 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.787508 s ] [ CPU TIME: 1741.143713 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.906384 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.787863 s ] [ CPU TIME: 1741.170174 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2518370035738182 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.90778155 +# PT2 -0.71781860 0.00000000 +# rPT2 -0.57672203 0.00000000 +# +# E+PT2 -263.62560014 0.00000000 +# E+rPT2 -263.48450358 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.923583933006754E-002 + E = -262.907781547592 + Variance = 2.30575492494559 + PT norm = 0.494623737291421 + PT2 = -0.717818595922552 + rPT2 = -0.576722028293779 + E+PT2 = -263.625600143515 +/- 0.000000000000000E+000 + E+rPT2 = -263.484503575886 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.51207483824 + Vee = 297.530397613677 + Vecp = 0.000000000000000E+000 + T = 262.822355455519 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6078 -263.61998289 + -0.6322 -263.62090819 + -0.6526 -263.61693331 + -0.6678 -263.61852080 + -0.6813 -263.62680174 + -0.6922 -263.63984101 + -0.7043 -263.65600085 + =========== =================== + +* Number of unique alpha determinants 335 +* Number of unique beta determinants 334 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.906452 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.852778 s ] [ CPU TIME: 1745.711888 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.906452 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.853706 s ] [ CPU TIME: 1745.776841 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.906452 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.854793 s ] [ CPU TIME: 1745.852408 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.906452 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.855631 s ] [ CPU TIME: 1745.910634 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.906452 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.855980 s ] [ CPU TIME: 1745.935209 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2811759710311890E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -262.9079214513 0.029224 0.225E-01 + 2 -262.9556497909 0.040049 0.217E-02 + 3 -262.9564327415 0.039210 0.917E-04 + 4 -262.9565233014 0.039576 0.193E-05 + 5 -262.9565264636 0.039545 0.666E-07 + 6 -262.9565265653 0.039540 0.201E-08 + 7 -262.9565265684 0.039541 0.594E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.907856 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.942516 s ] [ CPU TIME: 1751.992681 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.907856 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.942906 s ] [ CPU TIME: 1752.020747 s ] <<<<< .. + +* Energy of state 1 -262.9565265684093 +* S^2 of state 1 0.3954112140702364E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.908054 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.021228 s ] [ CPU TIME: 1756.667229 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.908054 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.021615 s ] [ CPU TIME: 1756.695356 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9565265684093 + +.. >>>>> [ RES MEM : 1.908054 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.031370 s ] [ CPU TIME: 1757.393128 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.908054 GB ] [ VIRT MEM : 8.132832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.031766 s ] [ CPU TIME: 1757.421829 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1970378160476684E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.6057499249 0.700E-04 2.1809838321 0.2101244834 2.3886 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.905537 GB ] [ VIRT MEM : 8.129768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.123581 s ] [ CPU TIME: 1966.444955 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.905537 GB ] [ VIRT MEM : 8.129768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.123964 s ] [ CPU TIME: 1966.470269 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3116115536877544 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.95652657 +# PT2 -0.64926677 0.00019307 +# rPT2 -0.53653819 0.00015955 +# +# E+PT2 -263.60579334 0.00019307 +# E+rPT2 -263.49306475 0.00015955 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.954112140702364E-002 + E = -262.956526568409 + Variance = 2.18192906258598 + PT norm = 0.458370554551230 + PT2 = -0.649266772494190 + rPT2 = -0.536538186584198 + E+PT2 = -263.605793340904 +/- 1.930688687568168E-004 + E+rPT2 = -263.493064754994 +/- 1.595473927160995E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.48116137034 + Vee = 297.435474600331 + Vecp = 0.000000000000000E+000 + T = 262.837619980150 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5767 -263.60737437 + -0.6078 -263.61235814 + -0.6322 -263.61497883 + -0.6526 -263.61419695 + -0.6678 -263.61556755 + -0.6813 -263.62093033 + -0.6922 -263.62969981 + =========== =================== + +* Number of unique alpha determinants 562 +* Number of unique beta determinants 562 + +.. >>>>> [ RES MEM : 1.905582 GB ] [ VIRT MEM : 8.129768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.177764 s ] [ CPU TIME: 1970.070953 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5179893225431442E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -262.9566758060 0.039669 0.245E-01 + 2 -263.0141160771 0.047815 0.195E-02 + 3 -263.0149317468 0.046142 0.875E-04 + 4 -263.0150320896 0.046529 0.274E-05 + 5 -263.0150367042 0.046517 0.170E-06 + 6 -263.0150369667 0.046506 0.715E-08 + 7 -263.0150369773 0.046507 0.172E-09 + 8 -263.0150369776 0.046508 0.337E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.909477 GB ] [ VIRT MEM : 8.130924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.250676 s ] [ CPU TIME: 1975.258053 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.909477 GB ] [ VIRT MEM : 8.130924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.251076 s ] [ CPU TIME: 1975.286329 s ] <<<<< .. + +* Energy of state 1 -263.0150369775786 +* S^2 of state 1 0.4650757312355985E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.909504 GB ] [ VIRT MEM : 8.130924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.365640 s ] [ CPU TIME: 1981.344276 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.909504 GB ] [ VIRT MEM : 8.130924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.366028 s ] [ CPU TIME: 1981.372383 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 81 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0150369775786 + +.. >>>>> [ RES MEM : 1.909504 GB ] [ VIRT MEM : 8.130924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.374074 s ] [ CPU TIME: 1981.948238 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.909504 GB ] [ VIRT MEM : 8.130924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.374457 s ] [ CPU TIME: 1981.976297 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 81 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3356726169586181E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5863061212 0.337E-03 2.0244621531 0.1745258233 4.0448 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.920639 GB ] [ VIRT MEM : 8.141518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.079535 s ] [ CPU TIME: 2309.346514 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.920639 GB ] [ VIRT MEM : 8.141518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.079895 s ] [ CPU TIME: 2309.373389 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 81 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3825964342232260 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.01503698 +# PT2 -0.57120624 0.00055022 +# rPT2 -0.48634972 0.00046848 +# +# E+PT2 -263.58624321 0.00055022 +# E+rPT2 -263.50138669 0.00046848 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.650757312355985E-002 + E = -263.015036977579 + Variance = 2.02486475054430 + PT norm = 0.417703653495452 + PT2 = -0.571206236791583 + rPT2 = -0.486349717142124 + E+PT2 = -263.586243214370 +/- 5.502218271699506E-004 + E+rPT2 = -263.501386694721 +/- 4.684826823891420E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.51883894553 + Vee = 297.372079003798 + Vecp = 0.000000000000000E+000 + T = 262.880182742704 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5365 -263.58203018 + -0.5767 -263.59213951 + -0.6078 -263.59879209 + -0.6322 -263.60302340 + -0.6526 -263.60458782 + -0.6678 -263.60665873 + -0.6813 -263.61091098 + =========== =================== + +* Number of unique alpha determinants 992 +* Number of unique beta determinants 988 + +.. >>>>> [ RES MEM : 1.921059 GB ] [ VIRT MEM : 8.141518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.198332 s ] [ CPU TIME: 2317.780207 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.9845260530710220E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.0150790914 0.046485 0.266E-01 + 2 -263.0820184654 0.047868 0.188E-02 + 3 -263.0829600659 0.045989 0.847E-04 + 4 -263.0830686952 0.046327 0.218E-05 + 5 -263.0830725211 0.046292 0.141E-06 + 6 -263.0830727571 0.046276 0.642E-08 + 7 -263.0830727688 0.046277 0.218E-09 + 8 -263.0830727692 0.046277 0.716E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.928043 GB ] [ VIRT MEM : 8.147274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.269689 s ] [ CPU TIME: 2322.833912 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.926666 GB ] [ VIRT MEM : 8.144974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.270289 s ] [ CPU TIME: 2322.876840 s ] <<<<< .. + +* Energy of state 1 -263.0830727692143 +* S^2 of state 1 0.4627740659552678E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.925976 GB ] [ VIRT MEM : 8.143818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.460093 s ] [ CPU TIME: 2331.866879 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.925976 GB ] [ VIRT MEM : 8.143818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.460510 s ] [ CPU TIME: 2331.896994 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 99 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0830727692143 + +.. >>>>> [ RES MEM : 1.925743 GB ] [ VIRT MEM : 8.143414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.468091 s ] [ CPU TIME: 2332.433031 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.925743 GB ] [ VIRT MEM : 8.143414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.468481 s ] [ CPU TIME: 2332.461222 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 99 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6129368543624878E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5721543233 0.201E-02 1.8494435494 0.1393164796 7.6390 + 10 -263.5725231364 0.572E-03 1.8516501685 0.1393781845 8.9912 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.970844 GB ] [ VIRT MEM : 8.198280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.581129 s ] [ CPU TIME: 3046.967416 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.970844 GB ] [ VIRT MEM : 8.198280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.581528 s ] [ CPU TIME: 3046.996539 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 99 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4622747828428369 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.08307277 +# PT2 -0.48962001 0.00049543 +# rPT2 -0.42971506 0.00043481 +# +# E+PT2 -263.57269278 0.00049543 +# E+rPT2 -263.51278783 0.00043481 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.627740659552678E-002 + E = -263.083072769214 + Variance = 1.85255178745904 + PT norm = 0.373371429375294 + PT2 = -0.489620010494792 + rPT2 = -0.429715056898932 + E+PT2 = -263.572692779709 +/- 4.954268774919553E-004 + E+rPT2 = -263.512787826113 +/- 4.348114543675914E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.56386246551 + Vee = 297.296241869378 + Vecp = 0.000000000000000E+000 + T = 262.933007605466 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4863 -263.59929382 + -0.5365 -263.59198458 + -0.5767 -263.59409052 + -0.6078 -263.59730075 + -0.6322 -263.59998753 + -0.6526 -263.60132472 + -0.6678 -263.60295007 + =========== =================== + +* Number of unique alpha determinants 1784 +* Number of unique beta determinants 1783 + +.. >>>>> [ RES MEM : 1.971451 GB ] [ VIRT MEM : 8.198280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.648208 s ] [ CPU TIME: 3051.667474 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1897511258721352E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.0830824596 0.046270 0.259E-01 + 2 -263.1549746528 0.043680 0.183E-02 + 3 -263.1560418531 0.041716 0.852E-04 + 4 -263.1561645198 0.041866 0.243E-05 + 5 -263.1561688210 0.041859 0.161E-06 + 6 -263.1561690996 0.041848 0.889E-08 + 7 -263.1561691163 0.041848 0.339E-09 + 8 -263.1561691170 0.041849 0.112E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.982433 GB ] [ VIRT MEM : 8.205563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.819861 s ] [ CPU TIME: 3063.896289 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.979710 GB ] [ VIRT MEM : 8.200974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.820748 s ] [ CPU TIME: 3063.960467 s ] <<<<< .. + +* Energy of state 1 -263.1561691170037 +* S^2 of state 1 0.4184880773272272E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.981815 GB ] [ VIRT MEM : 8.200974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.859425 s ] [ CPU TIME: 3097.613493 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.981815 GB ] [ VIRT MEM : 8.200974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.859839 s ] [ CPU TIME: 3097.643403 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -263.1561691170037 + +.. >>>>> [ RES MEM : 1.980843 GB ] [ VIRT MEM : 8.197067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.869384 s ] [ CPU TIME: 3098.318960 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.980843 GB ] [ VIRT MEM : 8.197067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.869791 s ] [ CPU TIME: 3098.348333 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 10660 +* Number of fragmented tasks 420 +* Number of threads for PT2 72 +* Memory (Gb) 0.1167822659015656 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5606667430 0.101E-02 1.6460846324 0.1067828628 7.4795 + 8 -263.5625454162 0.602E-03 1.6525050736 0.1072978277 9.2531 + 10 -263.5629525571 0.598E-03 1.6539237607 0.1074046683 10.2823 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.100136 GB ] [ VIRT MEM : 8.302238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.203347 s ] [ CPU TIME: 3903.389875 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.100136 GB ] [ VIRT MEM : 8.302238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.203761 s ] [ CPU TIME: 3903.419808 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5464198212013075 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.15616912 +# PT2 -0.40678344 0.00059781 +# rPT2 -0.36733044 0.00053983 +# +# E+PT2 -263.56295256 0.00059781 +# E+rPT2 -263.52349955 0.00053983 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.184880773272272E-002 + E = -263.156169117004 + Variance = 1.65392376073274 + PT norm = 0.327726514497732 + PT2 = -0.406783440133965 + rPT2 = -0.367330436448902 + E+PT2 = -263.562952557138 +/- 5.978140835338001E-004 + E+rPT2 = -263.523499553453 +/- 5.398334508097282E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.60810098297 + Vee = 297.216891804207 + Vecp = 0.000000000000000E+000 + T = 262.983499840311 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4297 -263.58657189 + -0.4863 -263.59193799 + -0.5365 -263.59051860 + -0.5767 -263.59202291 + -0.6078 -263.59426859 + -0.6322 -263.59631420 + -0.6526 -263.59754395 + =========== =================== + +* Number of unique alpha determinants 3188 +* Number of unique beta determinants 3192 + +.. >>>>> [ RES MEM : 2.101734 GB ] [ VIRT MEM : 8.302238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.311737 s ] [ CPU TIME: 3911.012139 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3671488538384438E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.1561871843 0.041837 0.239E-01 + 2 -263.2292206142 0.033672 0.150E-02 + 3 -263.2302793655 0.032214 0.944E-04 + 4 -263.2304188018 0.032314 0.239E-05 + 5 -263.2304235438 0.032292 0.165E-06 + 6 -263.2304238310 0.032283 0.931E-08 + 7 -263.2304238487 0.032284 0.359E-09 + 8 -263.2304238495 0.032284 0.139E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.119736 GB ] [ VIRT MEM : 8.326031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.711080 s ] [ CPU TIME: 3939.619429 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.111622 GB ] [ VIRT MEM : 8.312160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.712627 s ] [ CPU TIME: 3939.731678 s ] <<<<< .. + +* Energy of state 1 -263.2304238494922 +* S^2 of state 1 0.3228425879223212E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.115814 GB ] [ VIRT MEM : 8.312160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.651548 s ] [ CPU TIME: 3972.529953 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.115814 GB ] [ VIRT MEM : 8.312160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.651988 s ] [ CPU TIME: 3972.561528 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -263.2304238494922 + +.. >>>>> [ RES MEM : 2.106876 GB ] [ VIRT MEM : 8.302879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.665409 s ] [ CPU TIME: 3973.511466 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.106876 GB ] [ VIRT MEM : 8.302879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.665839 s ] [ CPU TIME: 3973.542237 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21578 +* Number of fragmented tasks 549 +* Number of threads for PT2 72 +* Memory (Gb) 0.2277225911617279 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5594828414 0.164E-02 1.4455906539 0.0801248075 9.8133 + 7 -263.5605266307 0.709E-03 1.4504276198 0.0803346120 11.9854 + 9 -263.5602792801 0.532E-03 1.4511230481 0.0802040366 13.2791 + 11 -263.5604643972 0.485E-03 1.4521415019 0.0802350019 14.3303 + 12 -263.5605730661 0.456E-03 1.4523806768 0.0802653218 15.6893 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.328957 GB ] [ VIRT MEM : 8.499908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.863174 s ] [ CPU TIME: 5127.068319 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.328957 GB ] [ VIRT MEM : 8.499908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.863614 s ] [ CPU TIME: 5127.099951 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6284320968059134 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.23042385 +# PT2 -0.33006074 0.00037619 +# rPT2 -0.30554699 0.00034825 +# +# E+PT2 -263.56048459 0.00037619 +# E+rPT2 -263.53597084 0.00034825 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 3.228425879223212E-002 + E = -263.230423849492 + Variance = 1.45236210163502 + PT norm = 0.283247364673271 + PT2 = -0.330060741912543 + rPT2 = -0.305546991099293 + E+PT2 = -263.560484591405 +/- 3.761881300580557E-004 + E+rPT2 = -263.535970840592 +/- 3.482484786299277E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.56941692115 + Vee = 297.086578462047 + Vecp = 0.000000000000000E+000 + T = 263.000874388164 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3673 -263.59764698 + -0.4297 -263.59269761 + -0.4863 -263.59357024 + -0.5365 -263.59235718 + -0.5767 -263.59295128 + -0.6078 -263.59425910 + -0.6322 -263.59560200 + =========== =================== + +* Number of unique alpha determinants 5757 +* Number of unique beta determinants 5761 + +.. >>>>> [ RES MEM : 2.331127 GB ] [ VIRT MEM : 8.499908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.053518 s ] [ CPU TIME: 5140.592255 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7146475464105606E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.2304284405 0.032288 0.202E-01 + 2 -263.2988605835 0.023494 0.111E-02 + 3 -263.2998686556 0.022639 0.105E-03 + 4 -263.3000180050 0.022747 0.242E-05 + 5 -263.3000233579 0.022742 0.177E-06 + 6 -263.3000236851 0.022737 0.105E-07 + 7 -263.3000237070 0.022737 0.476E-09 + 8 -263.3000237081 0.022737 0.189E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.368195 GB ] [ VIRT MEM : 8.551189 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.146856 s ] [ CPU TIME: 5219.116236 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.351906 GB ] [ VIRT MEM : 8.523350 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.149491 s ] [ CPU TIME: 5219.305820 s ] <<<<< .. + +* Energy of state 1 -263.3000237080810 +* S^2 of state 1 0.2273683243708677E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.336430 GB ] [ VIRT MEM : 8.505600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.985263 s ] [ CPU TIME: 5256.168506 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.336430 GB ] [ VIRT MEM : 8.505600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.985767 s ] [ CPU TIME: 5256.205237 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -263.3000237080810 + +.. >>>>> [ RES MEM : 2.337242 GB ] [ VIRT MEM : 8.505600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.000032 s ] [ CPU TIME: 5257.229042 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.337242 GB ] [ VIRT MEM : 8.505600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.000509 s ] [ CPU TIME: 5257.263638 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 54196 +* Number of fragmented tasks 11115 +* Number of threads for PT2 72 +* Memory (Gb) 0.4496032416820526 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5646614867 0.203E-02 1.2598147313 0.0592000836 12.1654 + 6 -263.5650396551 0.134E-02 1.2634957291 0.0592213725 13.5296 + 7 -263.5643377158 0.134E-02 1.2594493193 0.0590923510 15.1123 + 8 -263.5641590099 0.112E-02 1.2592180924 0.0590282481 16.4832 + 9 -263.5641729410 0.101E-02 1.2604825383 0.0589814114 18.1007 + 11 -263.5640565768 0.825E-03 1.2596271085 0.0589576055 19.4656 + 12 -263.5644643682 0.759E-03 1.2613270972 0.0590633726 21.4607 + 14 -263.5642466267 0.723E-03 1.2600314026 0.0590332172 23.3512 + 15 -263.5639992169 0.717E-03 1.2581509578 0.0590040055 27.9802 + 20 -263.5642048465 0.681E-03 1.2596485560 0.0590290468 30.5742 + 23 -263.5643725397 0.653E-03 1.2602404519 0.0590717654 32.5517 + 25 -263.5644512687 0.620E-03 1.2605375957 0.0590901885 33.9263 + 27 -263.5641073233 0.552E-03 1.2586693407 0.0590218445 36.5128 + 28 -263.5640871647 0.532E-03 1.2587123110 0.0590126751 37.6302 + 29 -263.5642371518 0.535E-03 1.2593813124 0.0590441538 39.3083 + 31 -263.5641572984 0.527E-03 1.2589634129 0.0590291631 41.3223 + 32 -263.5641728686 0.510E-03 1.2590730675 0.0590305120 43.1872 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.573032 GB ] [ VIRT MEM : 8.687645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.869148 s ] [ CPU TIME: 8455.872621 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.573032 GB ] [ VIRT MEM : 8.687645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.869625 s ] [ CPU TIME: 8455.907041 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7016048712286309 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.30002371 +# PT2 -0.26410459 0.00049612 +# rPT2 -0.24938570 0.00046847 +# +# E+PT2 -263.56412830 0.00049612 +# E+rPT2 -263.54940941 0.00046847 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 2.273683243708677E-002 + E = -263.300023708081 + Variance = 1.25889556453502 + PT norm = 0.242941502191139 + PT2 = -0.264104589284481 + rPT2 = -0.249385702125598 + E+PT2 = -263.564128297365 +/- 4.961191433728822E-004 + E+rPT2 = -263.549409410207 +/- 4.684697878336594E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.57503089577 + Vee = 296.995085712437 + Vecp = 0.000000000000000E+000 + T = 263.028381253803 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3055 -263.60908374 + -0.3673 -263.60373575 + -0.4297 -263.59889841 + -0.4863 -263.59785025 + -0.5365 -263.59624097 + -0.5767 -263.59606411 + -0.6078 -263.59660732 + =========== =================== + +* Number of unique alpha determinants 10666 +* Number of unique beta determinants 10667 + +.. >>>>> [ RES MEM : 2.578781 GB ] [ VIRT MEM : 8.687645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.379225 s ] [ CPU TIME: 8492.400788 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1402791291475296 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3000273865 0.022738 0.154E-01 + 2 -263.3572530185 0.013577 0.638E-03 + 3 -263.3581399047 0.013135 0.112E-03 + 4 -263.3582666557 0.013232 0.290E-05 + 5 -263.3582733236 0.013230 0.199E-06 + 6 -263.3582737287 0.013227 0.101E-07 + 7 -263.3582737530 0.013227 0.428E-09 + 8 -263.3582737542 0.013227 0.169E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.648384 GB ] [ VIRT MEM : 8.790195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.995557 s ] [ CPU TIME: 8752.126083 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.615410 GB ] [ VIRT MEM : 8.734524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.000331 s ] [ CPU TIME: 8752.469426 s ] <<<<< .. + +* Energy of state 1 -263.3582737541547 +* S^2 of state 1 0.1322700939390896E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.582611 GB ] [ VIRT MEM : 8.697411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.524753 s ] [ CPU TIME: 8812.350230 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.582611 GB ] [ VIRT MEM : 8.697411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.525330 s ] [ CPU TIME: 8812.391937 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -263.3582737541547 + +.. >>>>> [ RES MEM : 2.592426 GB ] [ VIRT MEM : 8.707199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.554160 s ] [ CPU TIME: 8814.462088 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.592426 GB ] [ VIRT MEM : 8.707199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.554725 s ] [ CPU TIME: 8814.503139 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 120002 +* Number of fragmented tasks 16443 +* Number of threads for PT2 72 +* Memory (Gb) 0.8933645427227020 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5665158139 0.172E-02 1.0732375512 0.0428480593 15.7004 + 4 -263.5681741540 0.218E-02 1.0823587170 0.0431858038 18.3660 + 6 -263.5687055589 0.148E-02 1.0863262294 0.0432754047 21.7888 + 7 -263.5684630325 0.127E-02 1.0863723272 0.0431832904 24.2903 + 8 -263.5684071378 0.103E-02 1.0855627085 0.0431918996 26.7475 + 9 -263.5679323482 0.103E-02 1.0827045370 0.0431084304 28.8905 + 10 -263.5678424980 0.912E-03 1.0823733692 0.0430862459 31.0750 + 12 -263.5680179278 0.764E-03 1.0835192318 0.0431194475 35.9296 + 14 -263.5678337956 0.788E-03 1.0802240312 0.0431649178 38.7475 + 15 -263.5682845946 0.865E-03 1.0828686626 0.0432462966 40.0408 + 17 -263.5678287587 0.823E-03 1.0797261575 0.0431784456 41.5684 + 18 -263.5679051183 0.779E-03 1.0802770543 0.0431910080 43.0870 + 19 -263.5676695557 0.747E-03 1.0798183314 0.0431132126 45.2354 + 20 -263.5674821769 0.733E-03 1.0788348534 0.0430743193 52.2824 + 24 -263.5672572841 0.628E-03 1.0783731987 0.0430103469 53.4155 + 25 -263.5673183485 0.549E-03 1.0786307495 0.0430227549 55.0564 + 27 -263.5675633192 0.558E-03 1.0796466022 0.0430819153 58.1799 + 28 -263.5675495684 0.538E-03 1.0791372692 0.0430938896 63.0406 + 31 -263.5677135732 0.534E-03 1.0794642493 0.0431455737 64.7863 + 32 -263.5677834878 0.522E-03 1.0800511580 0.0431502277 67.7171 + 33 -263.5677944220 0.534E-03 1.0800059380 0.0431581633 72.0296 + 36 -263.5678466946 0.499E-03 1.0801587149 0.0431723208 74.0224 + 38 -263.5679441320 0.449E-03 1.0804753340 0.0431987246 76.6290 + 40 -263.5680651285 0.442E-03 1.0813370008 0.0432154639 77.6492 + 41 -263.5680350932 0.432E-03 1.0811913524 0.0432088330 79.3612 + 42 -263.5679802296 0.409E-03 1.0806063936 0.0432068537 81.0773 + 43 -263.5679518455 0.400E-03 1.0805292552 0.0432000321 84.1281 + 44 -263.5679843836 0.392E-03 1.0807354380 0.0432045600 85.2135 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.355053 GB ] [ VIRT MEM : 9.369762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.668354 s ] [ CPU TIME: 15102.541826 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 3.355053 GB ] [ VIRT MEM : 9.369762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.668939 s ] [ CPU TIME: 15102.583710 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7622653697396041 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.35827375 +# PT2 -0.20973126 0.00038327 +# rPT2 -0.20104380 0.00036739 +# +# E+PT2 -263.56800501 0.00038327 +# E+rPT2 -263.55931755 0.00036739 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 1.322700939390896E-002 + E = -263.358273754155 + Variance = 1.08079605241010 + PT norm = 0.207874464687417 + PT2 = -0.209731260745576 + rPT2 = -0.201043797758992 + E+PT2 = -263.568005014900 +/- 3.832697596680813E-004 + E+rPT2 = -263.559317551914 +/- 3.673940059098830E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.55996965993 + Vee = 296.900536009816 + Vecp = 0.000000000000000E+000 + T = 263.049619674516 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2494 -263.60052343 + -0.3055 -263.60463640 + -0.3673 -263.60320368 + -0.4297 -263.60031133 + -0.4863 -263.59931669 + -0.5365 -263.59796664 + -0.5767 -263.59762650 + =========== =================== + +* Number of unique beta determinants 21057 +* Number of unique alpha determinants 21087 + +.. >>>>> [ RES MEM : 3.350704 GB ] [ VIRT MEM : 9.360088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 223.448193 s ] [ CPU TIME: 15230.076811 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2797040045261383 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3582746372 0.013227 0.973E-02 + 2 -263.3975213447 0.006475 0.333E-03 + 3 -263.3982701196 0.006270 0.656E-04 + 4 -263.3983392345 0.006306 0.416E-05 + 5 -263.3983469778 0.006311 0.520E-06 + 6 -263.3983478406 0.006310 0.351E-07 + 7 -263.3983479264 0.006311 0.235E-08 + 8 -263.3983479327 0.006311 0.155E-09 + 9 -263.3983479331 0.006311 0.884E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.543091 GB ] [ VIRT MEM : 9.571663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 238.853022 s ] [ CPU TIME: 16326.380104 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.469860 GB ] [ VIRT MEM : 9.460815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 238.863103 s ] [ CPU TIME: 16327.104497 s ] <<<<< .. + +* Energy of state 1 -263.3983479331121 +* S^2 of state 1 0.6310892379878376E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.397102 GB ] [ VIRT MEM : 9.387081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 241.246266 s ] [ CPU TIME: 16394.244403 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.397102 GB ] [ VIRT MEM : 9.387081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 241.247008 s ] [ CPU TIME: 16394.299108 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -263.3983479331121 + +.. >>>>> [ RES MEM : 3.411049 GB ] [ VIRT MEM : 9.401623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 241.302463 s ] [ CPU TIME: 16398.280366 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.411049 GB ] [ VIRT MEM : 9.401623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 241.303213 s ] [ CPU TIME: 16398.334939 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 240898 +* Number of fragmented tasks 21474 +* Number of threads for PT2 72 +* Memory (Gb) 1.780887144804001 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5711427449 0.250E-02 0.9423248691 0.0335277707 32.9332 + 4 -263.5730478326 0.326E-02 0.9510087726 0.0339633789 36.6614 + 5 -263.5732113746 0.247E-02 0.9542878601 0.0338987283 37.7007 + 6 -263.5724627058 0.212E-02 0.9492925690 0.0338041882 41.1982 + 7 -263.5723724840 0.178E-02 0.9473729780 0.0338436068 44.2984 + 8 -263.5717056712 0.161E-02 0.9459728426 0.0336274430 48.3155 + 9 -263.5718991831 0.143E-02 0.9475823649 0.0336526853 53.2982 + 11 -263.5718910074 0.118E-02 0.9473704170 0.0336593319 55.3131 + 12 -263.5719013196 0.107E-02 0.9485072626 0.0336187884 60.7352 + 14 -263.5719999787 0.915E-03 0.9478807374 0.0336720172 67.3239 + 15 -263.5721983727 0.874E-03 0.9509117002 0.0336505367 72.1154 + 17 -263.5723559025 0.779E-03 0.9521934302 0.0336682366 73.4822 + 18 -263.5723472335 0.773E-03 0.9518714966 0.0336765175 77.1936 + 19 -263.5721490623 0.758E-03 0.9512736923 0.0336196122 83.0473 + 20 -263.5722480495 0.725E-03 0.9516564621 0.0336397532 85.5390 + 22 -263.5720437227 0.673E-03 0.9503596776 0.0336067811 86.9492 + 23 -263.5718036368 0.687E-03 0.9492502274 0.0335520620 89.1042 + 24 -263.5719460142 0.661E-03 0.9497795118 0.0335908891 91.5982 + 25 -263.5719640215 0.634E-03 0.9498373014 0.0335951479 100.3588 + 27 -263.5721582356 0.606E-03 0.9507410201 0.0336355721 105.9899 + 29 -263.5722270117 0.571E-03 0.9517720850 0.0336294628 107.1492 + 30 -263.5723773166 0.572E-03 0.9524186405 0.0336623626 118.3594 + 33 -263.5723210257 0.530E-03 0.9524489112 0.0336409592 121.2554 + 34 -263.5722399895 0.521E-03 0.9520211443 0.0336236657 123.9652 + 36 -263.5721667696 0.488E-03 0.9517133795 0.0336050528 125.2762 + 37 -263.5721917626 0.475E-03 0.9519152669 0.0336081730 128.5243 + 38 -263.5721995071 0.462E-03 0.9519016028 0.0336110759 129.9039 + 39 -263.5722444076 0.453E-03 0.9521044099 0.0336191923 130.9682 + 40 -263.5722641670 0.442E-03 0.9522792279 0.0336208233 135.1478 + 41 -263.5722597747 0.421E-03 0.9522513904 0.0336195600 142.2459 + 42 -263.5722924125 0.412E-03 0.9521167689 0.0336346493 144.1200 + 43 -263.5723017550 0.403E-03 0.9520192464 0.0336424339 146.8517 + 44 -263.5723066285 0.393E-03 0.9520285631 0.0336441354 148.5772 + 47 -263.5725843282 0.369E-03 0.9538567845 0.0336849963 151.6412 + 48 -263.5725964200 0.361E-03 0.9537917510 0.0336920098 155.9183 + 49 -263.5726527623 0.358E-03 0.9543692646 0.0336944246 157.1152 + 50 -263.5725963707 0.358E-03 0.9541389257 0.0336814297 163.5065 + 52 -263.5724804695 0.354E-03 0.9536262713 0.0336559879 166.5513 + 55 -263.5724712417 0.336E-03 0.9532461909 0.0336643217 169.3634 + 58 -263.5725797502 0.311E-03 0.9539769952 0.0336811212 173.9239 + 60 -263.5726345751 0.304E-03 0.9544353695 0.0336866461 180.2004 + 62 -263.5726532558 0.295E-03 0.9546706989 0.0336851719 184.6737 + 63 -263.5725723557 0.303E-03 0.9542725099 0.0336668241 185.9856 + 65 -263.5725624065 0.294E-03 0.9540316094 0.0336705609 188.4686 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.299244 GB ] [ VIRT MEM : 9.955460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.498825 s ] [ CPU TIME: 29909.691180 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 4.299244 GB ] [ VIRT MEM : 9.955460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.499626 s ] [ CPU TIME: 29909.749268 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8024635508966905 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.39834793 +# PT2 -0.17422130 0.00028953 +# rPT2 -0.16854628 0.00028010 +# +# E+PT2 -263.57256923 0.00028953 +# E+rPT2 -263.56689421 0.00028010 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 6.310892379878376E-003 + E = -263.398347933112 + Variance = 0.954119919783626 + PT norm = 0.183494957937548 + PT2 = -0.174221299958656 + rPT2 = -0.168546279382685 + E+PT2 = -263.572569233071 +/- 2.895273908738024E-004 + E+rPT2 = -263.566894212495 +/- 2.800964320822782E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.55117312787 + Vee = 296.833329546304 + Vecp = 0.000000000000000E+000 + T = 263.067955427011 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2010 -263.60619007 + -0.2494 -263.60298623 + -0.3055 -263.60461042 + -0.3673 -263.60364068 + -0.4297 -263.60147363 + -0.4863 -263.60053362 + -0.5365 -263.59935101 + =========== =================== + +* Number of unique beta determinants 43389 +* Number of unique alpha determinants 43525 + +.. >>>>> [ RES MEM : 4.381481 GB ] [ VIRT MEM : 10.042404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 436.492116 s ] [ CPU TIME: 30339.832962 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5632744953036308 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3983480768 0.006311 0.494E-02 + 2 -263.4190510180 0.003374 0.349E-03 + 3 -263.4197458115 0.003354 0.454E-04 + 4 -263.4198586478 0.003464 0.102E-04 + 5 -263.4198781550 0.003503 0.145E-05 + 6 -263.4198804468 0.003512 0.732E-07 + 7 -263.4198806341 0.003509 0.963E-08 + 8 -263.4198806527 0.003507 0.774E-09 + 9 -263.4198806547 0.003506 0.848E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.315979 GB ] [ VIRT MEM : 10.048588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 488.141327 s ] [ CPU TIME: 33999.824547 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.023075 GB ] [ VIRT MEM : 9.680901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 488.211604 s ] [ CPU TIME: 34004.872647 s ] <<<<< .. + +* Energy of state 1 -263.4198806546790 +* S^2 of state 1 0.3506244259511676E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.016808 GB ] [ VIRT MEM : 9.669556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.871035 s ] [ CPU TIME: 34111.263251 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 4.016808 GB ] [ VIRT MEM : 9.669556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.872206 s ] [ CPU TIME: 34111.347643 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -263.4198806546790 + +.. >>>>> [ RES MEM : 4.055828 GB ] [ VIRT MEM : 9.709602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.992482 s ] [ CPU TIME: 34119.985478 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 4.055828 GB ] [ VIRT MEM : 9.709602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.993648 s ] [ CPU TIME: 34120.069668 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 456208 +* Number of fragmented tasks 24859 +* Number of threads for PT2 72 +* Memory (Gb) 3.555932348966599 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5750346013 0.424E-02 0.8805822854 0.0288873164 82.0137 + 5 -263.5754167226 0.263E-02 0.8848466442 0.0288607370 86.3767 + 7 -263.5758122007 0.187E-02 0.8850102020 0.0289939997 95.5431 + 9 -263.5763615885 0.138E-02 0.8874106197 0.0291261599 97.4707 + 11 -263.5755892695 0.125E-02 0.8824339255 0.0289960878 110.2888 + 12 -263.5757375893 0.115E-02 0.8837545290 0.0290009414 118.3177 + 14 -263.5757444691 0.982E-03 0.8846693767 0.0289794519 133.9368 + 15 -263.5759495424 0.936E-03 0.8850664224 0.0290380865 141.2997 + 17 -263.5760837330 0.869E-03 0.8855426663 0.0290754294 146.1397 + 18 -263.5760279013 0.820E-03 0.8857137789 0.0290494806 151.8087 + 20 -263.5761554813 0.743E-03 0.8860926787 0.0290892174 164.4477 + 23 -263.5760130781 0.769E-03 0.8865196891 0.0290253752 169.0249 + 24 -263.5762211549 0.766E-03 0.8880126808 0.0290535864 174.5567 + 25 -263.5759171413 0.766E-03 0.8866888185 0.0289845573 181.3558 + 27 -263.5758140301 0.731E-03 0.8862740930 0.0289595900 195.3427 + 29 -263.5761677009 0.749E-03 0.8879278236 0.0290345805 204.0227 + 31 -263.5761472404 0.700E-03 0.8879463497 0.0290302661 206.8278 + 32 -263.5761369276 0.678E-03 0.8879053830 0.0290295553 214.2168 + 33 -263.5763785910 0.629E-03 0.8888952609 0.0290795062 225.5187 + 34 -263.5762650050 0.621E-03 0.8879855991 0.0290661232 237.6507 + 39 -263.5766206414 0.567E-03 0.8899806104 0.0291301339 250.5909 + 41 -263.5764362142 0.531E-03 0.8889490065 0.0290933176 265.0767 + 43 -263.5764037635 0.511E-03 0.8889251287 0.0290826394 270.0377 + 44 -263.5763453458 0.503E-03 0.8883999340 0.0290762953 272.5457 + 45 -263.5763170601 0.492E-03 0.8882750108 0.0290690782 276.8857 + 47 -263.5763963349 0.458E-03 0.8886041282 0.0290877868 285.0777 + 50 -263.5765242837 0.445E-03 0.8893184655 0.0291128830 293.4877 + 51 -263.5765478852 0.437E-03 0.8893388978 0.0291200591 298.9960 + 53 -263.5765326078 0.417E-03 0.8891303953 0.0291193834 300.9440 + 55 -263.5766077010 0.435E-03 0.8896841993 0.0291310401 312.8412 + 58 -263.5766105105 0.435E-03 0.8899654680 0.0291247194 313.8600 + 61 -263.5766862819 0.443E-03 0.8903895895 0.0291388576 317.4173 + 62 -263.5766902621 0.436E-03 0.8902601426 0.0291431073 328.6427 + 65 -263.5765845343 0.429E-03 0.8897049886 0.0291222792 329.6657 + 67 -263.5765721800 0.417E-03 0.8894743384 0.0291261968 336.7703 + 68 -263.5765547702 0.411E-03 0.8893874536 0.0291226004 342.6206 + 70 -263.5765151274 0.402E-03 0.8893278459 0.0291100528 346.5887 + 72 -263.5764938458 0.393E-03 0.8893561817 0.0291038286 353.1420 + 75 -263.5764176832 0.381E-03 0.8886123611 0.0291001221 365.8031 + 78 -263.5763912952 0.370E-03 0.8883083698 0.0290983973 376.1740 + 82 -263.5763490605 0.351E-03 0.8879297256 0.0290958640 386.0453 + 83 -263.5763357369 0.347E-03 0.8878656634 0.0290934764 389.1777 + 84 -263.5763006819 0.344E-03 0.8876678064 0.0290881744 391.0557 + 85 -263.5763353671 0.342E-03 0.8878056124 0.0290956266 394.9750 + 88 -263.5763767433 0.334E-03 0.8883174297 0.0290963345 401.6749 + 89 -263.5764611264 0.326E-03 0.8888836999 0.0291080085 407.7058 + 93 -263.5764177105 0.316E-03 0.8886120474 0.0290995095 416.0509 + 95 -263.5764883748 0.316E-03 0.8890795778 0.0291116308 418.0713 + 96 -263.5764502806 0.317E-03 0.8888817760 0.0291036418 423.6737 + 97 -263.5764278907 0.315E-03 0.8889080920 0.0290960855 435.3927 + 100 -263.5763281887 0.311E-03 0.8881161879 0.0290833182 438.2527 + 101 -263.5763230262 0.308E-03 0.8880553528 0.0290834176 439.6397 + 104 -263.5762425666 0.304E-03 0.8876290291 0.0290678277 449.4250 + 107 -263.5762514192 0.298E-03 0.8875516222 0.0290738375 451.6669 + 109 -263.5763283294 0.302E-03 0.8881293738 0.0290838284 453.1934 + 113 -263.5763198084 0.292E-03 0.8880644599 0.0290823896 459.5055 + 114 -263.5763195054 0.290E-03 0.8879836930 0.0290841107 470.2159 + 115 -263.5763268162 0.287E-03 0.8880034674 0.0290858387 476.0146 + 117 -263.5763079331 0.282E-03 0.8880024965 0.0290799003 477.9485 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.465591 GB ] [ VIRT MEM : 9.790417 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 972.194730 s ] [ CPU TIME: 68421.063578 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 4.465591 GB ] [ VIRT MEM : 9.790417 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 972.195885 s ] [ CPU TIME: 68421.145830 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8229598548878104 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.41988065 +# PT2 -0.15634456 0.00027418 +# rPT2 -0.15192805 0.00026644 +# +# E+PT2 -263.57622522 0.00027418 +# E+rPT2 -263.57180870 0.00026644 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 3.506244259511676E-003 + E = -263.419880654679 + Variance = 0.887407533602593 + PT norm = 0.170498677380883 + PT2 = -0.156344563333575 + rPT2 = -0.151928045587608 + E+PT2 = -263.576225218013 +/- 2.741824925747150E-004 + E+rPT2 = -263.571808700267 +/- 2.664372162550893E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.53686727170 + Vee = 296.784509482299 + Vecp = 0.000000000000000E+000 + T = 263.080936913275 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1685 -263.61673818 + -0.2010 -263.60971049 + -0.2494 -263.60557857 + -0.3055 -263.60588178 + -0.3673 -263.60477759 + -0.4297 -263.60282003 + -0.4863 -263.60185221 + =========== =================== + +* Number of unique beta determinants 87087 +* Number of unique alpha determinants 87364 + +.. >>>>> [ RES MEM : 4.592854 GB ] [ VIRT MEM : 9.902271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 989.916004 s ] [ CPU TIME: 69690.401542 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.127352017909288 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4198807224 0.003506 0.201E-02 + 2 -263.4284937519 0.003104 0.283E-03 + 3 -263.4289402542 0.003191 0.595E-04 + 4 -263.4290843511 0.003325 0.234E-04 + 5 -263.4291300144 0.003377 0.185E-05 + 6 -263.4291348052 0.003386 0.190E-06 + 7 -263.4291353566 0.003375 0.267E-07 + 8 -263.4291354157 0.003370 0.391E-08 + 9 -263.4291354245 0.003367 0.450E-09 + 10 -263.4291354258 0.003367 0.769E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.192101 GB ] [ VIRT MEM : 10.621017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1159.309528 s ] [ CPU TIME: 81684.563498 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.576897 GB ] [ VIRT MEM : 9.887119 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1159.387332 s ] [ CPU TIME: 81690.100179 s ] <<<<< .. + +* Energy of state 1 -263.4291354257617 +* S^2 of state 1 0.3366548830415016E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.568447 GB ] [ VIRT MEM : 9.876446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1168.366736 s ] [ CPU TIME: 81853.044147 s ] <<<<< .. + +* Number of generators 655356 + +.. >>>>> [ RES MEM : 4.568447 GB ] [ VIRT MEM : 9.876446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1168.368667 s ] [ CPU TIME: 81853.183138 s ] <<<<< .. + +* Number of selectors 655356 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -263.4291354257617 + +.. >>>>> [ RES MEM : 4.646496 GB ] [ VIRT MEM : 9.955067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1168.681749 s ] [ CPU TIME: 81875.585590 s ] <<<<< .. + +* Number of generators 655356 + +.. >>>>> [ RES MEM : 4.646496 GB ] [ VIRT MEM : 9.955067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1168.683682 s ] [ CPU TIME: 81875.724803 s ] <<<<< .. + +* Number of selectors 655356 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 905935 +* Number of fragmented tasks 26865 +* Number of threads for PT2 72 +* Memory (Gb) 7.106059425026178 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5768650867 0.383E-02 0.8487326016 0.0271436154 118.1020 + 4 -263.5766362248 0.273E-02 0.8484918099 0.0270658615 129.4440 + 5 -263.5766186666 0.206E-02 0.8460247210 0.0271299619 145.8991 + 6 -263.5767986873 0.167E-02 0.8471661532 0.0271457638 161.2344 + 7 -263.5769961451 0.142E-02 0.8505540421 0.0270893616 171.8921 + 8 -263.5765887504 0.128E-02 0.8477045409 0.0270268556 184.6000 + 9 -263.5763549214 0.115E-02 0.8449444850 0.0270261788 202.4490 + 11 -263.5765896284 0.945E-03 0.8456636975 0.0270964895 226.9981 + 13 -263.5767976486 0.775E-03 0.8460806408 0.0271504660 235.8390 + 14 -263.5772743126 0.866E-03 0.8495766388 0.0272121629 260.4353 + 17 -263.5765338655 0.834E-03 0.8444240464 0.0271064159 267.9681 + 19 -263.5767560095 0.792E-03 0.8461885186 0.0271253751 275.9300 + 20 -263.5767364083 0.751E-03 0.8456159386 0.0271352116 312.4873 + 22 -263.5768364406 0.684E-03 0.8463910746 0.0271517610 324.8780 + 24 -263.5769704827 0.635E-03 0.8488401183 0.0271225101 327.3750 + 25 -263.5768255012 0.620E-03 0.8481822006 0.0270912720 344.9580 + 27 -263.5767668237 0.580E-03 0.8477989722 0.0270808480 355.2011 + 28 -263.5767050679 0.562E-03 0.8474337319 0.0270715867 369.4230 + 29 -263.5768008227 0.550E-03 0.8483299145 0.0270807699 377.2793 + 30 -263.5770441054 0.585E-03 0.8494950809 0.0271306152 395.0571 + 32 -263.5772321527 0.582E-03 0.8513815392 0.0271436475 410.6047 + 34 -263.5772386071 0.574E-03 0.8513292189 0.0271426548 422.8980 + 36 -263.5774401062 0.575E-03 0.8524747481 0.0271767518 434.1157 + 38 -263.5776462820 0.568E-03 0.8532402388 0.0272263146 467.1441 + 39 -263.5775882730 0.556E-03 0.8529709756 0.0272125755 468.6501 + 41 -263.5775552548 0.551E-03 0.8529858904 0.0272011020 480.1321 + 43 -263.5776406594 0.532E-03 0.8535817225 0.0272129086 499.3567 + 45 -263.5775407782 0.502E-03 0.8534139660 0.0271828796 508.7091 + 47 -263.5775028587 0.482E-03 0.8533008995 0.0271737625 527.0365 + 48 -263.5773542021 0.468E-03 0.8526578642 0.0271404057 534.3920 + 50 -263.5773217744 0.450E-03 0.8523958830 0.0271379765 538.1250 + 51 -263.5773821588 0.445E-03 0.8526574492 0.0271505833 550.2041 + 53 -263.5772105937 0.424E-03 0.8521315625 0.0271028352 556.2930 + 54 -263.5772475572 0.418E-03 0.8522874362 0.0271105987 579.3223 + 59 -263.5773601222 0.405E-03 0.8536294377 0.0271125131 581.4154 + 60 -263.5773815956 0.399E-03 0.8537475103 0.0271174211 595.1460 + 61 -263.5773527253 0.394E-03 0.8534882119 0.0271148286 602.5490 + 62 -263.5773855502 0.389E-03 0.8537284864 0.0271200472 607.5871 + 64 -263.5774102180 0.377E-03 0.8539938370 0.0271206553 630.3585 + 68 -263.5773548070 0.354E-03 0.8534919433 0.0271160745 636.6970 + 71 -263.5772503299 0.347E-03 0.8528927807 0.0270969028 664.3591 + 75 -263.5772536408 0.332E-03 0.8527244840 0.0271030089 682.6670 + 77 -263.5772945239 0.342E-03 0.8531624684 0.0271060490 692.2360 + 80 -263.5773577873 0.341E-03 0.8534529144 0.0271210746 710.0382 + 82 -263.5773880900 0.334E-03 0.8535744817 0.0271285735 711.8320 + 84 -263.5774877226 0.333E-03 0.8541936996 0.0271465741 744.6690 + 86 -263.5774913203 0.330E-03 0.8541482155 0.0271498059 749.3684 + 87 -263.5774915639 0.326E-03 0.8541452831 0.0271500887 755.7670 + 93 -263.5774841856 0.330E-03 0.8540321170 0.0271529906 774.2394 + 94 -263.5774399934 0.329E-03 0.8537187403 0.0271465269 781.5413 + 97 -263.5775653181 0.332E-03 0.8548387468 0.0271560694 783.8210 + 100 -263.5775670256 0.323E-03 0.8548160342 0.0271573547 805.6023 + 101 -263.5775034101 0.326E-03 0.8543454346 0.0271485526 816.2769 + 104 -263.5774287001 0.323E-03 0.8538826706 0.0271365433 831.3308 + 105 -263.5774655859 0.322E-03 0.8540189192 0.0271445360 833.1291 + 107 -263.5774872333 0.316E-03 0.8541503614 0.0271481459 850.8490 + 109 -263.5775523410 0.316E-03 0.8545441366 0.0271582529 853.6610 + 116 -263.5775848755 0.298E-03 0.8550950827 0.0271526367 875.6627 + 120 -263.5775768700 0.291E-03 0.8550871825 0.0271502573 896.4950 + 121 -263.5776113814 0.290E-03 0.8553482373 0.0271544764 899.7520 + 123 -263.5775232887 0.279E-03 0.8548494115 0.0271397537 907.2040 + 124 -263.5775651953 0.280E-03 0.8551745639 0.0271445737 913.4871 + 125 -263.5775681399 0.278E-03 0.8552401413 0.0271443209 928.0240 + 129 -263.5776275938 0.273E-03 0.8554134324 0.0271596266 943.7700 + 132 -263.5776595543 0.263E-03 0.8556107592 0.0271651455 947.8994 + 135 -263.5776747566 0.264E-03 0.8558553078 0.0271642483 959.6928 + 136 -263.5776621480 0.262E-03 0.8558431081 0.0271610443 973.1552 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.433102 GB ] [ VIRT MEM : 10.321194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2144.308706 s ] [ CPU TIME: 151722.329738 s ] <<<<< .. + +* Number of generators 655356 + +.. >>>>> [ RES MEM : 5.433102 GB ] [ VIRT MEM : 10.321194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2144.310616 s ] [ CPU TIME: 151722.467185 s ] <<<<< .. + +* Number of selectors 655356 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8318773384869014 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42913543 +# PT2 -0.14852672 0.00026226 +# rPT2 -0.14459926 0.00025533 +# +# E+PT2 -263.57766215 0.00026226 +# E+rPT2 -263.57373468 0.00025533 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 3.366548830415016E-003 + E = -263.429135425762 + Variance = 0.855843108107079 + PT norm = 0.164806080834863 + PT2 = -0.148526722217910 + rPT2 = -0.144599255438080 + E+PT2 = -263.577662147980 +/- 2.622638283290288E-004 + E+rPT2 = -263.573734681200 +/- 2.553288306536469E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.53133358968 + Vee = 296.758529366937 + Vecp = 0.000000000000000E+000 + T = 263.092128575537 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1519 -263.61173487 + -0.1685 -263.61536230 + -0.2010 -263.61053302 + -0.2494 -263.60668666 + -0.3055 -263.60657394 + -0.3673 -263.60546183 + -0.4297 -263.60366079 + =========== =================== + +* Number of unique beta determinants 169911 +* Number of unique alpha determinants 170456 + +.. >>>>> [ RES MEM : 5.332363 GB ] [ VIRT MEM : 10.302719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2187.394866 s ] [ CPU TIME: 154781.061965 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.241959307342768 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4291354283 0.003367 0.935E-03 + 2 -263.4330699152 0.003790 0.109E-03 + 3 -263.4332275050 0.003905 0.225E-04 + 4 -263.4332727756 0.004055 0.634E-05 + 5 -263.4332865617 0.004144 0.741E-06 + 6 -263.4332884539 0.004158 0.157E-06 + 7 -263.4332888062 0.004157 0.262E-07 + 8 -263.4332888735 0.004155 0.416E-08 + 9 -263.4332888837 0.004153 0.462E-09 + 10 -263.4332888849 0.004152 0.586E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.043362 GB ] [ VIRT MEM : 11.246208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2603.115379 s ] [ CPU TIME: 184069.741477 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.812927 GB ] [ VIRT MEM : 9.779888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2603.265156 s ] [ CPU TIME: 184075.593630 s ] <<<<< .. + +* Energy of state 1 -263.4332888849068 +* S^2 of state 1 0.4152141756021623E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.730606 GB ] [ VIRT MEM : 9.691994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2620.821105 s ] [ CPU TIME: 184372.230310 s ] <<<<< .. + +* Number of generators 1310626 + +.. >>>>> [ RES MEM : 4.730606 GB ] [ VIRT MEM : 9.691994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2620.824390 s ] [ CPU TIME: 184372.467439 s ] <<<<< .. + +* Number of selectors 1310626 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -263.4332888849068 + +.. >>>>> [ RES MEM : 4.920380 GB ] [ VIRT MEM : 9.883438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2621.547212 s ] [ CPU TIME: 184423.660874 s ] <<<<< .. + +* Number of generators 1310626 + +.. >>>>> [ RES MEM : 4.920380 GB ] [ VIRT MEM : 9.883438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2621.550461 s ] [ CPU TIME: 184423.894500 s ] <<<<< .. + +* Number of selectors 1310626 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1721238 +* Number of fragmented tasks 27848 +* Number of threads for PT2 72 +* Memory (Gb) 14.20631135635078 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5806442104 0.269E-02 0.8499469006 0.0269614716 218.0853 + 4 -263.5798700097 0.199E-02 0.8486248763 0.0267009369 258.5295 + 5 -263.5799613091 0.150E-02 0.8507926815 0.0266674553 304.3975 + 7 -263.5783153479 0.172E-02 0.8393191026 0.0263883775 313.2658 + 8 -263.5781122692 0.150E-02 0.8393202705 0.0263151478 371.2310 + 9 -263.5777275089 0.137E-02 0.8385117504 0.0262116978 397.4647 + 11 -263.5775843084 0.116E-02 0.8399027766 0.0261151152 407.0856 + 12 -263.5776816349 0.106E-02 0.8397384735 0.0261560278 457.4046 + 14 -263.5786669677 0.135E-02 0.8459196511 0.0263121932 466.3506 + 15 -263.5787697891 0.126E-02 0.8456840802 0.0263577089 544.1828 + 19 -263.5786992844 0.117E-02 0.8457772830 0.0263295993 554.1097 + 20 -263.5787714029 0.111E-02 0.8462202476 0.0263407797 605.7828 + 25 -263.5787861744 0.923E-03 0.8459285421 0.0263530946 645.2870 + 26 -263.5789117002 0.895E-03 0.8466301357 0.0263748523 658.5951 + 27 -263.5792553132 0.920E-03 0.8485244287 0.0264427496 726.4666 + 29 -263.5789839787 0.876E-03 0.8464101118 0.0264105711 729.8786 + 30 -263.5791158460 0.857E-03 0.8470456525 0.0264383106 761.0167 + 31 -263.5790706863 0.830E-03 0.8469376111 0.0264262733 779.0412 + 33 -263.5789562517 0.783E-03 0.8468220577 0.0263903500 797.1436 + 34 -263.5790949536 0.732E-03 0.8473934246 0.0264205597 804.3231 + 35 -263.5794613845 0.800E-03 0.8496880418 0.0264797307 832.5466 + 36 -263.5794062808 0.780E-03 0.8494478375 0.0264676902 846.0514 + 37 -263.5794139438 0.758E-03 0.8494443610 0.0264716072 861.8446 + 39 -263.5795760339 0.725E-03 0.8502777913 0.0265066164 877.0586 + 41 -263.5795828690 0.716E-03 0.8497960057 0.0265200868 910.7516 + 43 -263.5794914591 0.685E-03 0.8490915562 0.0265106908 932.3788 + 44 -263.5796332437 0.675E-03 0.8500645338 0.0265313261 983.8856 + 45 -263.5795004156 0.673E-03 0.8493292968 0.0265066164 987.4867 + 47 -263.5794726438 0.653E-03 0.8492211563 0.0264995856 1023.5179 + 49 -263.5795991519 0.614E-03 0.8495540523 0.0265360453 1031.0976 + 50 -263.5795060383 0.609E-03 0.8489840155 0.0265190645 1062.5537 + 53 -263.5793839233 0.560E-03 0.8480247574 0.0265101456 1082.8866 + 54 -263.5793145362 0.554E-03 0.8476285443 0.0264981356 1094.7065 + 55 -263.5792605583 0.546E-03 0.8471335262 0.0264936595 1102.3296 + 58 -263.5794420921 0.506E-03 0.8477588142 0.0265355769 1105.7616 + 60 -263.5791740877 0.524E-03 0.8460521636 0.0264921167 1134.1266 + 63 -263.5791470036 0.503E-03 0.8456166516 0.0264917709 1196.2346 + 70 -263.5788247873 0.476E-03 0.8438678052 0.0264266808 1220.9499 + 71 -263.5788081165 0.469E-03 0.8436999156 0.0264253360 1258.8586 + 73 -263.5788281302 0.457E-03 0.8437934901 0.0264293767 1262.3256 + 74 -263.5788204811 0.450E-03 0.8437381609 0.0264286945 1268.6281 + 77 -263.5788609668 0.419E-03 0.8438525363 0.0264376641 1284.6525 + 78 -263.5788960473 0.415E-03 0.8440991038 0.0264432939 1328.0485 + 81 -263.5789167597 0.403E-03 0.8444770828 0.0264393888 1351.5266 + 84 -263.5789172508 0.390E-03 0.8445241951 0.0264380253 1362.4796 + 85 -263.5788719915 0.388E-03 0.8442798853 0.0264296808 1369.8752 + 86 -263.5789820728 0.399E-03 0.8450156480 0.0264461631 1410.1487 + 87 -263.5789540612 0.386E-03 0.8449393950 0.0264377001 1423.3396 + 92 -263.5789667125 0.372E-03 0.8449545646 0.0264424170 1429.9836 + 93 -263.5789305915 0.370E-03 0.8446582735 0.0264385728 1469.7711 + 98 -263.5788091092 0.352E-03 0.8439994459 0.0264155195 1504.1806 + 103 -263.5787178603 0.343E-03 0.8433552735 0.0264013005 1530.4016 + 105 -263.5786813266 0.340E-03 0.8432384905 0.0263916030 1548.4196 + 107 -263.5786547666 0.335E-03 0.8429832077 0.0263898811 1569.9366 + 111 -263.5785069814 0.320E-03 0.8422447325 0.0263593473 1592.8577 + 112 -263.5784571102 0.321E-03 0.8419740922 0.0263495863 1608.1922 + 114 -263.5784524949 0.316E-03 0.8419360601 0.0263491122 1623.5026 + 118 -263.5784693698 0.306E-03 0.8420209915 0.0263520476 1669.3840 + 123 -263.5784237341 0.295E-03 0.8419171152 0.0263394996 1702.1746 + 124 -263.5784121188 0.293E-03 0.8418228324 0.0263380447 1710.7530 + 125 -263.5783897037 0.291E-03 0.8417416583 0.0263328182 1713.7222 + 126 -263.5784079969 0.290E-03 0.8418632161 0.0263353823 1763.8156 + 127 -263.5784218690 0.288E-03 0.8419645509 0.0263373687 1769.9936 + 133 -263.5784185115 0.278E-03 0.8417877448 0.0263410820 1780.4391 + 134 -263.5783727529 0.267E-03 0.8415687202 0.0263313782 1793.5026 + 137 -263.5784553453 0.267E-03 0.8420785494 0.0263454526 1838.5566 + 140 -263.5784256161 0.262E-03 0.8418985046 0.0263408607 1842.4670 + 142 -263.5784346734 0.260E-03 0.8419602222 0.0263425997 1844.0819 + 143 -263.5783874988 0.261E-03 0.8416568796 0.0263356377 1845.9322 + 144 -263.5784056311 0.260E-03 0.8417532675 0.0263387174 1865.3814 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.665363 GB ] [ VIRT MEM : 10.277512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4492.172853 s ] [ CPU TIME: 318152.128170 s ] <<<<< .. + +* Number of generators 1310626 + +.. >>>>> [ RES MEM : 5.665363 GB ] [ VIRT MEM : 10.277512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4492.176208 s ] [ CPU TIME: 318152.369556 s ] <<<<< .. + +* Number of selectors 1310626 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8357814289694692 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.43328888 +# PT2 -0.14512234 0.00025718 +# rPT2 -0.14139775 0.00025058 +# +# E+PT2 -263.57841123 0.00025718 +# E+rPT2 -263.57468663 0.00025058 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.152141756021623E-003 + E = -263.433288884907 + Variance = 0.841721641607942 + PT norm = 0.162299932454869 + PT2 = -0.145122341639746 + rPT2 = -0.141397745714695 + E+PT2 = -263.578411226547 +/- 2.571788025318776E-004 + E+rPT2 = -263.574686630621 +/- 2.505782535805825E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.53385847375 + Vee = 296.749261668506 + Vecp = 0.000000000000000E+000 + T = 263.099767698888 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1446 -263.61673039 + -0.1519 -263.61303973 + -0.1685 -263.61520454 + -0.2010 -263.61103058 + -0.2494 -263.60736122 + -0.3055 -263.60704817 + -0.3673 -263.60594152 + =========== =================== + +* Number of unique beta determinants 331231 +* Number of unique alpha determinants 334240 + +.. >>>>> [ RES MEM : 5.799168 GB ] [ VIRT MEM : 10.926315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4589.512526 s ] [ CPU TIME: 324992.670952 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.464083913713694 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4332888864 0.004152 0.356E-03 + 2 -263.4348851691 0.004584 0.158E-04 + 3 -263.4349160456 0.004596 0.341E-05 + 4 -263.4349206847 0.004622 0.430E-06 + 5 -263.4349217173 0.004636 0.789E-07 + 6 -263.4349219072 0.004633 0.163E-07 + 7 -263.4349219429 0.004634 0.211E-08 + 8 -263.4349219501 0.004634 0.679E-09 + 9 -263.4349219518 0.004634 0.896E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.139435 GB ] [ VIRT MEM : 13.855179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5435.148964 s ] [ CPU TIME: 384046.748252 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.795898 GB ] [ VIRT MEM : 10.924015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5435.437131 s ] [ CPU TIME: 384053.387363 s ] <<<<< .. + +* Energy of state 1 -263.4349219518490 +* S^2 of state 1 0.4633695054154965E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.781483 GB ] [ VIRT MEM : 10.860107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5473.602783 s ] [ CPU TIME: 384602.732958 s ] <<<<< .. + +* Number of generators 2620845 + +.. >>>>> [ RES MEM : 5.781483 GB ] [ VIRT MEM : 10.860107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5473.609124 s ] [ CPU TIME: 384603.188281 s ] <<<<< .. + +* Number of selectors 2620845 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -263.4349219518490 + +.. >>>>> [ RES MEM : 6.046417 GB ] [ VIRT MEM : 11.126053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5475.234705 s ] [ CPU TIME: 384702.120498 s ] <<<<< .. + +* Number of generators 2620845 + +.. >>>>> [ RES MEM : 6.046417 GB ] [ VIRT MEM : 11.126053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5475.240991 s ] [ CPU TIME: 384702.572212 s ] <<<<< .. + +* Number of selectors 2620845 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 3311784 +* Number of fragmented tasks 28081 +* Number of threads for PT2 72 +* Memory (Gb) 28.40676974933594 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5785927367 0.264E-02 0.8345947494 0.0261305411 357.0106 + 4 -263.5781781604 0.192E-02 0.8334969113 0.0259651179 436.6154 + 5 -263.5778778667 0.149E-02 0.8329260809 0.0258883520 495.4466 + 6 -263.5777730966 0.120E-02 0.8312653390 0.0258947807 535.9636 + 7 -263.5780893703 0.106E-02 0.8340257137 0.0259144108 630.0418 + 8 -263.5777303020 0.963E-03 0.8299318149 0.0258973715 656.7086 + 9 -263.5773948951 0.913E-03 0.8276817981 0.0258510036 670.6957 + 10 -263.5773252105 0.859E-03 0.8263535356 0.0258724778 718.2096 + 11 -263.5769942489 0.846E-03 0.8257903140 0.0257731781 768.3126 + 12 -263.5772370347 0.809E-03 0.8270262425 0.0258207018 815.1989 + 13 -263.5772846802 0.714E-03 0.8272210154 0.0258302207 848.7498 + 14 -263.5772086852 0.665E-03 0.8277034965 0.0257943165 894.2171 + 15 -263.5774873769 0.680E-03 0.8301603342 0.0258235177 958.3496 + 18 -263.5777326054 0.676E-03 0.8311869112 0.0258693244 1007.2146 + 19 -263.5775402383 0.668E-03 0.8301125705 0.0258283846 1085.9228 + 21 -263.5777725591 0.628E-03 0.8304288446 0.0258962260 1120.5531 + 22 -263.5776645554 0.608E-03 0.8295825068 0.0258809113 1145.0846 + 23 -263.5776960801 0.582E-03 0.8304509033 0.0258644839 1155.5599 + 24 -263.5779636011 0.619E-03 0.8326390930 0.0258923405 1176.9029 + 25 -263.5781171463 0.586E-03 0.8338286435 0.0259099426 1261.7916 + 26 -263.5778764834 0.613E-03 0.8322435072 0.0258761454 1279.7778 + 27 -263.5777090504 0.613E-03 0.8309671565 0.0258531411 1296.1006 + 28 -263.5779959298 0.658E-03 0.8324180279 0.0259082411 1368.9589 + 29 -263.5780758520 0.640E-03 0.8329265218 0.0259222758 1397.7997 + 30 -263.5783824384 0.691E-03 0.8348544414 0.0259717873 1442.1026 + 32 -263.5781867516 0.663E-03 0.8335373673 0.0259414314 1514.0452 + 33 -263.5784725515 0.690E-03 0.8352822827 0.0259875427 1542.7709 + 34 -263.5784048725 0.672E-03 0.8349217599 0.0259739582 1580.5742 + 35 -263.5782663653 0.667E-03 0.8340513471 0.0259506318 1611.9027 + 36 -263.5782949668 0.649E-03 0.8344678466 0.0259461302 1635.6964 + 37 -263.5784861899 0.617E-03 0.8351642162 0.0259934621 1639.8526 + 39 -263.5784834140 0.593E-03 0.8350601637 0.0259921627 1674.8047 + 40 -263.5785273008 0.579E-03 0.8352889045 0.0260016392 1723.2817 + 41 -263.5785514853 0.565E-03 0.8355378709 0.0260027932 1727.8462 + 42 -263.5784679593 0.558E-03 0.8350525410 0.0259853633 1778.3148 + 43 -263.5782852454 0.566E-03 0.8340739865 0.0259528417 1819.7256 + 45 -263.5783440076 0.542E-03 0.8345223893 0.0259599813 1847.9875 + 46 -263.5784659600 0.544E-03 0.8351464005 0.0259862884 1897.9206 + 47 -263.5784381070 0.525E-03 0.8348496967 0.0259801351 1918.6866 + 48 -263.5784615848 0.514E-03 0.8349214781 0.0259864397 1956.2519 + 50 -263.5786342145 0.511E-03 0.8357253028 0.0260215458 1977.4976 + 51 -263.5786254099 0.497E-03 0.8354992990 0.0260240488 2017.6087 + 52 -263.5785533427 0.493E-03 0.8351064077 0.0260106814 2020.8909 + 53 -263.5784936309 0.487E-03 0.8349003222 0.0259982504 2042.4941 + 54 -263.5784437064 0.481E-03 0.8344536239 0.0259943335 2114.0236 + 55 -263.5784250866 0.472E-03 0.8343135241 0.0259918554 2145.0006 + 58 -263.5785087150 0.432E-03 0.8354116153 0.0259873001 2199.4153 + 62 -263.5787302418 0.428E-03 0.8365486983 0.0260318727 2209.7702 + 63 -263.5787714200 0.423E-03 0.8367533893 0.0260392933 2343.7325 + 68 -263.5787705252 0.400E-03 0.8370102635 0.0260306273 2389.5221 + 72 -263.5787214763 0.382E-03 0.8366896141 0.0260226055 2413.4708 + 74 -263.5787081869 0.376E-03 0.8364714569 0.0260220564 2428.8096 + 75 -263.5787721138 0.376E-03 0.8367428525 0.0260372696 2446.0906 + 76 -263.5786726199 0.349E-03 0.8363319302 0.0260146710 2469.8384 + 77 -263.5787580912 0.355E-03 0.8368003570 0.0260303842 2490.9006 + 78 -263.5787040759 0.355E-03 0.8363095562 0.0260251660 2515.6016 + 80 -263.5786211255 0.351E-03 0.8357416245 0.0260126660 2534.6204 + 81 -263.5786023847 0.347E-03 0.8356979585 0.0260083763 2557.8456 + 82 -263.5786086253 0.343E-03 0.8358222431 0.0260061622 2567.3710 + 83 -263.5786368491 0.340E-03 0.8360441231 0.0260093733 2618.6956 + 84 -263.5786939850 0.341E-03 0.8364569992 0.0260166574 2669.1618 + 87 -263.5787007546 0.330E-03 0.8364285364 0.0260191671 2744.6820 + 91 -263.5787532634 0.323E-03 0.8366622862 0.0260310320 2750.6235 + 92 -263.5788292704 0.328E-03 0.8371710096 0.0260423250 2808.0356 + 94 -263.5788501173 0.324E-03 0.8374886632 0.0260404618 2820.2223 + 97 -263.5788134429 0.319E-03 0.8372922215 0.0260333000 2873.6796 + 100 -263.5788158861 0.306E-03 0.8372215979 0.0260363392 2909.2286 + 104 -263.5787908755 0.296E-03 0.8371046669 0.0260318537 2937.4920 + 105 -263.5787969643 0.293E-03 0.8370974785 0.0260333368 2970.3057 + 107 -263.5788247771 0.288E-03 0.8373139966 0.0260365330 2991.0046 + 108 -263.5787864224 0.288E-03 0.8371157881 0.0260289979 3031.2246 + 110 -263.5787222809 0.290E-03 0.8367014734 0.0260186693 3039.5428 + 111 -263.5787950222 0.296E-03 0.8372267166 0.0260289672 3087.5036 + 115 -263.5788027795 0.289E-03 0.8372062031 0.0260325199 3098.1146 + 117 -263.5787748778 0.284E-03 0.8369859355 0.0260291541 3168.1427 + 118 -263.5787912253 0.282E-03 0.8370683621 0.0260329514 3180.2131 + 120 -263.5787821745 0.286E-03 0.8369616503 0.0260322718 3202.1216 + 122 -263.5787493898 0.282E-03 0.8367388401 0.0260271373 3239.9348 + 124 -263.5787554614 0.280E-03 0.8365771253 0.0260346760 3315.7645 + 126 -263.5787679655 0.276E-03 0.8366344274 0.0260370109 3323.6403 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.925396 GB ] [ VIRT MEM : 12.409866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8809.105598 s ] [ CPU TIME: 621643.829757 s ] <<<<< .. + +* Number of generators 2620845 + +.. >>>>> [ RES MEM : 7.925396 GB ] [ VIRT MEM : 12.409866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8809.111875 s ] [ CPU TIME: 621644.280920 s ] <<<<< .. + +* Number of selectors 2620845 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8372625887794340 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.43492195 +# PT2 -0.14384204 0.00027386 +# rPT2 -0.14019195 0.00026691 +# +# E+PT2 -263.57876399 0.00027386 +# E+rPT2 -263.57511390 0.00026691 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 4.633695054154965E-003 + E = -263.434921951849 + Variance = 0.836597851501509 + PT norm = 0.161357865949679 + PT2 = -0.143842038229580 + rPT2 = -0.140191950022970 + E+PT2 = -263.578763990079 +/- 2.738596873523806E-004 + E+rPT2 = -263.575113901872 +/- 2.669103140858847E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.53486740984 + Vee = 296.745591446850 + Vecp = 0.000000000000000E+000 + T = 263.102813789693 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1414 -263.62479063 + -0.1446 -263.61851411 + -0.1519 -263.61408002 + -0.1685 -263.61536812 + -0.2010 -263.61140461 + -0.2494 -263.60782599 + -0.3055 -263.60739620 + =========== =================== + +* Number of unique beta determinants 614423 +* Number of unique alpha determinants 617904 + +.. >>>>> [ RES MEM : 7.184528 GB ] [ VIRT MEM : 12.673008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9046.993480 s ] [ CPU TIME: 638253.206319 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 72 +* Memory(Gb) 8.778633896261454 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4349219534 0.004634 0.377E-03 + 2 -263.4366350197 0.005151 0.168E-04 + 3 -263.4366709355 0.005200 0.385E-05 + 4 -263.4366761747 0.005239 0.484E-06 + 5 -263.4366774123 0.005266 0.863E-07 + 6 -263.4366776923 0.005277 0.199E-07 + 7 -263.4366777421 0.005281 0.293E-08 + 8 -263.4366777508 0.005281 0.662E-09 + 9 -263.4366777526 0.005280 0.102E-09 + 10 -263.4366777529 0.005280 0.150E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.072464 GB ] [ VIRT MEM : 18.495190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11366.578257 s ] [ CPU TIME: 799529.784332 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.994461 GB ] [ VIRT MEM : 12.477596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11367.103532 s ] [ CPU TIME: 799536.732590 s ] <<<<< .. + +* Energy of state 1 -263.4366777528722 +* S^2 of state 1 0.5280207396391698E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.921944 GB ] [ VIRT MEM : 12.058140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11438.368804 s ] [ CPU TIME: 800548.576185 s ] <<<<< .. + +* Number of generators 5240386 + +.. >>>>> [ RES MEM : 6.921944 GB ] [ VIRT MEM : 12.058140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11438.380629 s ] [ CPU TIME: 800549.425658 s ] <<<<< .. + +* Number of selectors 5240386 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.4366777528722 + +.. >>>>> [ RES MEM : 7.870926 GB ] [ VIRT MEM : 13.010620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11441.919437 s ] [ CPU TIME: 800732.270020 s ] <<<<< .. + +* Number of generators 5240386 + +.. >>>>> [ RES MEM : 7.870926 GB ] [ VIRT MEM : 13.010620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11441.930600 s ] [ CPU TIME: 800732.281101 s ] <<<<< .. + +* Number of selectors 5240386 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 6385243 +* Number of fragmented tasks 28361 +* Number of threads for PT2 72 +* Memory (Gb) 33.15239190392196 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5804736784 0.169E-02 0.8361713159 0.0260769575 729.9668 + 4 -263.5808852225 0.153E-02 0.8438635849 0.0259514738 828.4743 + 5 -263.5801902117 0.137E-02 0.8382705920 0.0258667871 961.2772 + 6 -263.5799416571 0.114E-02 0.8370680494 0.0258147114 1076.4655 + 7 -263.5796431919 0.100E-02 0.8357935308 0.0257365461 1226.9299 + 8 -263.5793760378 0.905E-03 0.8323577252 0.0257614250 1336.5974 + 9 -263.5787492665 0.102E-02 0.8276432083 0.0256816313 1455.1532 + 10 -263.5786884879 0.904E-03 0.8262805948 0.0257049598 1489.9411 + 11 -263.5780251757 0.106E-02 0.8226541121 0.0255775263 1573.4661 + 12 -263.5783922081 0.104E-02 0.8237490707 0.0256688331 1714.9474 + 13 -263.5781676645 0.976E-03 0.8229183164 0.0256103581 1818.0976 + 14 -263.5780437299 0.911E-03 0.8229307173 0.0255685881 1907.1891 + 15 -263.5781220131 0.851E-03 0.8233272751 0.0255826564 2010.8559 + 16 -263.5778762627 0.833E-03 0.8212679293 0.0255566717 2027.5137 + 17 -263.5781686572 0.836E-03 0.8232587625 0.0255980882 2072.6413 + 18 -263.5780017875 0.867E-03 0.8222374417 0.0255685531 2148.9034 + 19 -263.5776375628 0.899E-03 0.8199213417 0.0255137278 2289.3681 + 20 -263.5776144501 0.852E-03 0.8195210178 0.0255183172 2451.8322 + 22 -263.5775297327 0.785E-03 0.8200217292 0.0254788771 2535.7881 + 24 -263.5773678099 0.741E-03 0.8188288478 0.0254611759 2596.3242 + 25 -263.5774613358 0.711E-03 0.8193659250 0.0254786485 2622.5411 + 26 -263.5776676711 0.714E-03 0.8206300167 0.0255153976 2629.3691 + 27 -263.5777080688 0.688E-03 0.8207828944 0.0255258441 2897.2741 + 28 -263.5777696959 0.665E-03 0.8213754056 0.0255267056 2949.0091 + 29 -263.5779141839 0.658E-03 0.8219335253 0.0255597784 3056.9842 + 30 -263.5780496237 0.650E-03 0.8226307537 0.0255845538 3128.2025 + 31 -263.5779886494 0.632E-03 0.8227556028 0.0255615906 3160.2161 + 32 -263.5780756389 0.618E-03 0.8230429505 0.0255844183 3288.4395 + 33 -263.5784098222 0.664E-03 0.8251621680 0.0256347455 3306.8521 + 34 -263.5785454624 0.658E-03 0.8264605029 0.0256442326 3454.5311 + 35 -263.5785614165 0.639E-03 0.8264074760 0.0256512184 3494.7601 + 36 -263.5786241307 0.624E-03 0.8269092394 0.0256558166 3559.6121 + 38 -263.5789757987 0.597E-03 0.8281985192 0.0257426475 3671.6801 + 40 -263.5789116120 0.577E-03 0.8280458760 0.0257260094 3741.4362 + 41 -263.5787878231 0.577E-03 0.8275061523 0.0256982938 3814.5841 + 42 -263.5788960413 0.573E-03 0.8283681776 0.0257120662 3923.9314 + 43 -263.5788921806 0.545E-03 0.8281998062 0.0257152457 3993.4960 + 44 -263.5788546884 0.533E-03 0.8280456598 0.0257072042 4015.3558 + 45 -263.5788835948 0.522E-03 0.8285270494 0.0257022566 4079.1040 + 46 -263.5789453309 0.514E-03 0.8290156851 0.0257080630 4123.4903 + 47 -263.5790260053 0.502E-03 0.8292204904 0.0257319584 4258.7274 + 48 -263.5791566764 0.508E-03 0.8300978060 0.0257523903 4277.8902 + 49 -263.5790797719 0.504E-03 0.8295415015 0.0257415698 4294.7076 + 50 -263.5791695936 0.502E-03 0.8303713465 0.0257498916 4358.4123 + 51 -263.5791494611 0.493E-03 0.8304195197 0.0257394815 4415.3505 + 52 -263.5790941680 0.487E-03 0.8299240056 0.0257358610 4489.6218 + 54 -263.5791061807 0.469E-03 0.8303928490 0.0257300372 4537.8941 + 55 -263.5790877967 0.461E-03 0.8301939413 0.0257279568 4656.1331 + 58 -263.5790727079 0.405E-03 0.8303295908 0.0257151079 4714.2610 + 60 -263.5790457890 0.409E-03 0.8302246549 0.0257070012 4737.3701 + 61 -263.5789984686 0.405E-03 0.8299095723 0.0256999522 4760.0659 + 63 -263.5790370864 0.396E-03 0.8299368690 0.0257105751 4917.3812 + 64 -263.5789585922 0.398E-03 0.8292404357 0.0257026616 4939.4091 + 68 -263.5789378072 0.376E-03 0.8293626135 0.0256956270 5015.0791 + 71 -263.5789717437 0.370E-03 0.8299009842 0.0256918873 5122.7631 + 72 -263.5789093364 0.370E-03 0.8294478379 0.0256827372 5150.0431 + 73 -263.5788465089 0.370E-03 0.8290659967 0.0256720502 5173.9488 + 74 -263.5788600998 0.365E-03 0.8293135744 0.0256696548 5258.8824 + 76 -263.5788837105 0.352E-03 0.8291506972 0.0256837850 5267.0331 + 77 -263.5789505322 0.354E-03 0.8295916053 0.0256930072 5400.3944 + 78 -263.5789252847 0.350E-03 0.8295532896 0.0256858065 5466.6673 + 80 -263.5789007427 0.356E-03 0.8294815086 0.0256792676 5557.2793 + 82 -263.5789587572 0.356E-03 0.8298698339 0.0256872100 5621.5681 + 84 -263.5789967762 0.353E-03 0.8299173624 0.0256978759 5677.2607 + 85 -263.5790195807 0.349E-03 0.8300580486 0.0257016247 5751.3467 + 86 -263.5790031119 0.345E-03 0.8299267245 0.0256996423 5756.4499 + 87 -263.5790575432 0.346E-03 0.8302372157 0.0257090839 5819.6847 + 89 -263.5789403387 0.346E-03 0.8292799334 0.0256955061 5877.9792 + 91 -263.5789124517 0.340E-03 0.8291178235 0.0256907347 5973.7337 + 93 -263.5789612258 0.335E-03 0.8294027032 0.0256986653 6005.9343 + 94 -263.5789445945 0.332E-03 0.8293611572 0.0256941959 6015.6061 + 96 -263.5789057885 0.329E-03 0.8288858081 0.0256934960 6074.8224 + 97 -263.5789540498 0.329E-03 0.8291938797 0.0257019528 6190.0185 + 100 -263.5789396372 0.326E-03 0.8292549197 0.0256954552 6270.3305 + 103 -263.5788741938 0.319E-03 0.8288740742 0.0256837092 6297.4403 + 104 -263.5788830556 0.316E-03 0.8287620912 0.0256896236 6374.4668 + 105 -263.5788776111 0.313E-03 0.8287158233 0.0256888889 6438.6792 + 107 -263.5788175682 0.312E-03 0.8282687342 0.0256805770 6453.6491 + 108 -263.5788438696 0.311E-03 0.8283007062 0.0256881601 6457.2806 + 109 -263.5788237832 0.308E-03 0.8282425227 0.0256829428 6556.3350 + 111 -263.5788590064 0.307E-03 0.8286298650 0.0256832099 6584.3017 + 113 -263.5788552224 0.309E-03 0.8286504838 0.0256815257 6652.2751 + 114 -263.5788511817 0.307E-03 0.8285846226 0.0256826131 6680.8905 + 115 -263.5788466711 0.304E-03 0.8285446294 0.0256821573 6834.1602 + 120 -263.5787990632 0.294E-03 0.8282340522 0.0256746621 6863.7530 + 122 -263.5787753623 0.289E-03 0.8281920985 0.0256678396 6883.3314 + 123 -263.5788183134 0.290E-03 0.8282990969 0.0256798253 7044.4047 + 125 -263.5788467169 0.287E-03 0.8284317930 0.0256854701 7066.2401 + 126 -263.5788527967 0.285E-03 0.8283681494 0.0256889161 7198.2951 + 129 -263.5788273038 0.281E-03 0.8282439759 0.0256838290 7239.6271 + 130 -263.5788284962 0.278E-03 0.8282354619 0.0256842945 7259.5826 + 132 -263.5788766896 0.276E-03 0.8283722146 0.0256965659 7306.2121 + 136 -263.5788896186 0.275E-03 0.8285666773 0.0256949090 7316.0195 + 137 -263.5788442682 0.277E-03 0.8283002614 0.0256871968 7445.2351 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.986858 GB ] [ VIRT MEM : 13.370045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18908.200715 s ] [ CPU TIME: 1327437.992115 s ] <<<<< .. + +* Number of generators 5240386 + +.. >>>>> [ RES MEM : 8.986858 GB ] [ VIRT MEM : 13.370045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18908.211863 s ] [ CPU TIME: 1327438.003180 s ] <<<<< .. + +* Number of selectors 5240386 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8391351961466643 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.43667775 +# PT2 -0.14216652 0.00027675 +# rPT2 -0.13860611 0.00026982 +# +# E+PT2 -263.57884427 0.00027675 +# E+rPT2 -263.57528387 0.00026982 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 5.280207396391698E-003 + E = -263.436677752872 + Variance = 0.828300261423133 + PT norm = 0.160272258476875 + PT2 = -0.142166515308928 + rPT2 = -0.138606112806419 + E+PT2 = -263.578844268181 +/- 2.767521570445230E-004 + E+rPT2 = -263.575283865679 +/- 2.698212065997240E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.53705443016 + Vee = 296.742174571047 + Vecp = 0.000000000000000E+000 + T = 263.106661884796 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1402 -263.59013912 + -0.1414 -263.60422713 + -0.1446 -263.61278696 + -0.1519 -263.61281207 + -0.1685 -263.61481910 + -0.2010 -263.61139029 + -0.2494 -263.60800540 + =========== =================== + +* Number of unique beta determinants 1080429 +* Number of unique alpha determinants 1104034 + +.. >>>>> [ RES MEM : 10.198441 GB ] [ VIRT MEM : 16.471870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19621.894920 s ] [ CPU TIME: 1377229.533674 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 72 +* Memory(Gb) 17.16786236688495 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4366777532 0.005280 0.371E-03 + 2 -263.4384303315 0.005898 0.140E-04 + 3 -263.4384618817 0.005938 0.354E-05 + 4 -263.4384660296 0.005966 0.215E-06 + 5 -263.4384666475 0.005979 0.416E-07 + 6 -263.4384667831 0.005985 0.132E-07 + 7 -263.4384668164 0.005988 0.235E-08 + 8 -263.4384668231 0.005988 0.321E-09 + 9 -263.4384668241 0.005988 0.661E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.870651 GB ] [ VIRT MEM : 28.480179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26101.256664 s ] [ CPU TIME: 1828595.170129 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.183254 GB ] [ VIRT MEM : 16.446960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26102.236716 s ] [ CPU TIME: 1828602.044149 s ] <<<<< .. + +* Energy of state 1 -263.4384668240913 +* S^2 of state 1 0.5987509653155734E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.933849 GB ] [ VIRT MEM : 13.310711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26245.111395 s ] [ CPU TIME: 1830588.123589 s ] <<<<< .. + +* Number of generators 10479746 + +.. >>>>> [ RES MEM : 8.933849 GB ] [ VIRT MEM : 13.310711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26245.135318 s ] [ CPU TIME: 1830589.842035 s ] <<<<< .. + +* Number of selectors 10479746 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4384668240913 + +.. >>>>> [ RES MEM : 10.769890 GB ] [ VIRT MEM : 15.150890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26254.328112 s ] [ CPU TIME: 1831044.576564 s ] <<<<< .. + +* Number of generators 10479746 + +.. >>>>> [ RES MEM : 10.769890 GB ] [ VIRT MEM : 15.150890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26254.351192 s ] [ CPU TIME: 1831044.599529 s ] <<<<< .. + +* Number of selectors 10479746 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 12194490 +* Number of fragmented tasks 28562 +* Number of threads for PT2 72 +* Memory (Gb) 33.69760150246322 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5787304298 0.125E-02 0.8173331113 0.0253517089 1520.7288 + 4 -263.5773117573 0.161E-02 0.8096216314 0.0250630154 1822.0896 + 5 -263.5773289765 0.121E-02 0.8093393631 0.0250681950 2205.7592 + 6 -263.5766626424 0.120E-02 0.8052671661 0.0249453572 2446.7500 + 7 -263.5777393774 0.151E-02 0.8121062850 0.0251094318 2825.3722 + 8 -263.5776011237 0.131E-02 0.8108572364 0.0251137845 3055.8327 + 9 -263.5775341956 0.115E-02 0.8101450216 0.0251189644 3330.2653 + 10 -263.5774475707 0.104E-02 0.8093104902 0.0251279829 3479.2632 + 11 -263.5784346274 0.138E-02 0.8164496169 0.0252620147 3717.5752 + 12 -263.5785272059 0.126E-02 0.8158080272 0.0253153807 3963.1375 + 13 -263.5781473301 0.121E-02 0.8147958814 0.0252110316 4144.2197 + 14 -263.5782633280 0.113E-02 0.8157613451 0.0252194402 4484.3881 + 15 -263.5784229875 0.106E-02 0.8171798662 0.0252325093 4631.6722 + 16 -263.5786125888 0.101E-02 0.8181101523 0.0252750169 4687.1270 + 17 -263.5788176526 0.970E-03 0.8193881776 0.0253109588 4720.7288 + 18 -263.5788782561 0.951E-03 0.8197326161 0.0253259391 5044.3248 + 19 -263.5785487232 0.959E-03 0.8177862846 0.0252695356 5267.9891 + 20 -263.5783621403 0.928E-03 0.8163460533 0.0252500885 5557.3241 + 21 -263.5783825533 0.883E-03 0.8167016344 0.0252463685 5631.3972 + 22 -263.5785122970 0.851E-03 0.8175399612 0.0252649031 5757.8478 + 23 -263.5781750734 0.882E-03 0.8152238030 0.0252166666 5891.6008 + 24 -263.5780649514 0.851E-03 0.8145954683 0.0251968397 6092.5272 + 25 -263.5780340227 0.830E-03 0.8143733526 0.0251950398 6156.2461 + 26 -263.5780174893 0.797E-03 0.8139869207 0.0252002167 6186.9281 + 27 -263.5780375658 0.767E-03 0.8142599631 0.0251978035 6555.9480 + 28 -263.5782591117 0.772E-03 0.8155200499 0.0252386041 6740.5891 + 29 -263.5781918164 0.748E-03 0.8152819837 0.0252211956 7007.4688 + 30 -263.5781537314 0.723E-03 0.8150543265 0.0252138475 7240.6561 + 31 -263.5782518715 0.706E-03 0.8157343163 0.0252306333 7285.1862 + 32 -263.5783373888 0.689E-03 0.8159086349 0.0252550980 7622.1161 + 33 -263.5784759287 0.674E-03 0.8167832675 0.0252822781 7790.2103 + 34 -263.5783331350 0.669E-03 0.8157258286 0.0252635505 8002.3727 + 35 -263.5782481267 0.655E-03 0.8152573782 0.0252455302 8080.1008 + 36 -263.5782255157 0.637E-03 0.8152059388 0.0252376162 8168.9041 + 37 -263.5784715536 0.629E-03 0.8165715245 0.0252841149 8253.0891 + 38 -263.5786738713 0.645E-03 0.8174348329 0.0253286845 8323.2612 + 39 -263.5786939582 0.628E-03 0.8177783007 0.0253245959 8399.9246 + 40 -263.5787850924 0.619E-03 0.8181704307 0.0253438163 8586.0311 + 41 -263.5787966020 0.604E-03 0.8181780426 0.0253458516 8819.9252 + 42 -263.5786545353 0.606E-03 0.8172366882 0.0253222432 9005.2630 + 43 -263.5786161200 0.545E-03 0.8171957505 0.0253102280 9198.5421 + 44 -263.5786395156 0.533E-03 0.8173286967 0.0253158950 9244.7321 + 45 -263.5786105571 0.521E-03 0.8172242747 0.0253070820 9427.9511 + 46 -263.5786679956 0.513E-03 0.8178028142 0.0253128047 9458.3882 + 47 -263.5784829835 0.510E-03 0.8166258558 0.0252837030 9642.5461 + 48 -263.5784777093 0.499E-03 0.8166859581 0.0252787062 9801.4812 + 49 -263.5785823680 0.500E-03 0.8171696674 0.0253006497 9925.8352 + 50 -263.5785835992 0.490E-03 0.8172966317 0.0252962829 10011.0792 + 51 -263.5785751584 0.477E-03 0.8171649582 0.0252973301 10106.8043 + 52 -263.5786613482 0.476E-03 0.8175693861 0.0253167338 10362.7879 + 54 -263.5787624959 0.463E-03 0.8181843769 0.0253324693 10534.7100 + 55 -263.5787852538 0.455E-03 0.8183467598 0.0253353511 10572.1752 + 56 -263.5788353663 0.450E-03 0.8188194497 0.0253388989 10575.2331 + 57 -263.5787523054 0.450E-03 0.8182688813 0.0253260764 10637.6000 + 58 -263.5786993504 0.427E-03 0.8180780230 0.0253112532 10758.4902 + 60 -263.5786821245 0.414E-03 0.8177070659 0.0253144267 10824.4617 + 61 -263.5786786527 0.407E-03 0.8176353871 0.0253151288 10967.3791 + 62 -263.5787357882 0.404E-03 0.8179826741 0.0253249879 11070.0452 + 63 -263.5788850811 0.425E-03 0.8188669084 0.0253504135 11219.7434 + 65 -263.5788324139 0.416E-03 0.8185741321 0.0253414343 11246.2142 + 67 -263.5789343356 0.400E-03 0.8190675067 0.0253614534 11342.8311 + 68 -263.5788790685 0.398E-03 0.8187028679 0.0253534918 11440.0541 + 69 -263.5789058552 0.393E-03 0.8188867848 0.0253574842 11616.3952 + 71 -263.5788032099 0.390E-03 0.8180512131 0.0253453927 11765.0440 + 72 -263.5788564991 0.388E-03 0.8182926272 0.0253564562 11774.8461 + 73 -263.5789060306 0.386E-03 0.8186834619 0.0253616735 11821.0543 + 74 -263.5788996525 0.381E-03 0.8186724570 0.0253597320 11983.1121 + 75 -263.5789471694 0.379E-03 0.8191201790 0.0253629977 12010.7501 + 76 -263.5789695943 0.372E-03 0.8193110187 0.0253648849 12050.0331 + 77 -263.5790903939 0.386E-03 0.8200272564 0.0253855069 12276.5653 + 78 -263.5790774947 0.382E-03 0.8199531971 0.0253830535 12346.8211 + 79 -263.5790928264 0.377E-03 0.8202053151 0.0253812631 12370.1052 + 80 -263.5790967476 0.372E-03 0.8202592884 0.0253809148 12535.6851 + 81 -263.5791144712 0.368E-03 0.8203828111 0.0253838411 12568.4484 + 82 -263.5791355966 0.364E-03 0.8205294666 0.0253878080 12621.1142 + 83 -263.5791350720 0.360E-03 0.8204869449 0.0253897214 12660.4539 + 84 -263.5791943767 0.360E-03 0.8207707330 0.0254014834 12790.1081 + 86 -263.5792370374 0.355E-03 0.8208937481 0.0254121959 13077.7501 + 87 -263.5792535252 0.351E-03 0.8209928349 0.0254149879 13148.5686 + 90 -263.5793376574 0.356E-03 0.8213818000 0.0254315405 13158.3932 + 91 -263.5793422990 0.352E-03 0.8214994935 0.0254298950 13373.8963 + 92 -263.5794156929 0.356E-03 0.8220855377 0.0254392508 13381.3333 + 93 -263.5794773851 0.358E-03 0.8223935637 0.0254514978 13544.3052 + 95 -263.5794289549 0.355E-03 0.8221199055 0.0254432459 13612.3317 + 96 -263.5794666999 0.354E-03 0.8224107824 0.0254478371 13704.4392 + 97 -263.5794305578 0.352E-03 0.8221730258 0.0254423405 13817.3304 + 98 -263.5794322161 0.345E-03 0.8221633931 0.0254433990 13830.9831 + 100 -263.5795560575 0.350E-03 0.8231105875 0.0254594797 13898.1521 + 103 -263.5795053665 0.342E-03 0.8229618551 0.0254464488 14095.1092 + 104 -263.5795340173 0.340E-03 0.8230637726 0.0254533761 14268.3988 + 105 -263.5795514895 0.337E-03 0.8231519152 0.0254567488 14368.9681 + 109 -263.5795494969 0.326E-03 0.8231920232 0.0254537686 14518.4830 + 111 -263.5794876364 0.327E-03 0.8228471653 0.0254424698 14644.4897 + 113 -263.5794505736 0.324E-03 0.8227071870 0.0254340285 14718.4158 + 114 -263.5794473519 0.321E-03 0.8226584409 0.0254340267 14867.5468 + 115 -263.5794466821 0.318E-03 0.8227028789 0.0254326477 14998.3860 + 118 -263.5794563461 0.311E-03 0.8228986527 0.0254306259 15102.8621 + 120 -263.5794329854 0.310E-03 0.8227340119 0.0254272217 15176.4024 + 121 -263.5794183163 0.307E-03 0.8227279868 0.0254222290 15232.7540 + 122 -263.5794203536 0.305E-03 0.8226515617 0.0254253713 15321.0817 + 123 -263.5794233286 0.300E-03 0.8225894061 0.0254291581 15460.3634 + 124 -263.5793799301 0.300E-03 0.8223772920 0.0254206889 15623.6651 + 125 -263.5793766900 0.298E-03 0.8223439219 0.0254200993 15682.5335 + 126 -263.5793391199 0.298E-03 0.8220729584 0.0254147833 15883.4301 + 127 -263.5793998551 0.302E-03 0.8224260193 0.0254260166 15885.3654 + 128 -263.5793931900 0.299E-03 0.8224129236 0.0254240583 16013.0103 + 131 -263.5794156392 0.296E-03 0.8224977546 0.0254292919 16101.8822 + 132 -263.5793969672 0.295E-03 0.8223519733 0.0254269795 16160.0724 + 135 -263.5794021968 0.294E-03 0.8223251617 0.0254303108 16198.9193 + 136 -263.5794477893 0.295E-03 0.8226319760 0.0254377227 16337.1121 + 137 -263.5794404838 0.293E-03 0.8226772758 0.0254346054 16490.4341 + 138 -263.5794380726 0.291E-03 0.8227062722 0.0254330424 16510.6402 + 139 -263.5794509830 0.289E-03 0.8227898699 0.0254347071 16572.4185 + 141 -263.5794897143 0.288E-03 0.8230481021 0.0254406235 16611.7271 + 142 -263.5794967907 0.286E-03 0.8231869154 0.0254392706 16710.5481 + 143 -263.5794649043 0.282E-03 0.8231045268 0.0254312727 16777.8763 + 144 -263.5794684763 0.280E-03 0.8231861229 0.0254304003 16796.4554 + 145 -263.5794605864 0.278E-03 0.8231522119 0.0254286592 16835.1221 + 146 -263.5794928617 0.278E-03 0.8234046049 0.0254329005 16933.6496 + 147 -263.5794707929 0.277E-03 0.8232614164 0.0254292537 16986.6910 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.132179 GB ] [ VIRT MEM : 17.460003 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43283.051814 s ] [ CPU TIME: 3038310.473073 s ] <<<<< .. + +* Number of generators 10479746 + +.. >>>>> [ RES MEM : 13.132179 GB ] [ VIRT MEM : 17.460003 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43283.074343 s ] [ CPU TIME: 3038310.495040 s ] <<<<< .. + +* Number of selectors 10479746 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8405382499496103 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.43846682 +# PT2 -0.14100397 0.00027726 +# rPT2 -0.13750726 0.00027038 +# +# E+PT2 -263.57947079 0.00027726 +# E+rPT2 -263.57597409 0.00027038 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 5.987509653155734E-003 + E = -263.438466824091 + Variance = 0.823261416368728 + PT norm = 0.159465525029177 + PT2 = -0.141003968820500 + rPT2 = -0.137507261778868 + E+PT2 = -263.579470792912 +/- 2.772551684107190E-004 + E+rPT2 = -263.575974085870 +/- 2.703796165534193E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.53849814519 + Vee = 296.738276257703 + Vecp = 0.000000000000000E+000 + T = 263.110214841951 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1386 -263.66234638 + -0.1402 -263.61782850 + -0.1414 -263.61683460 + -0.1446 -263.61659599 + -0.1519 -263.61421032 + -0.1685 -263.61519972 + -0.2010 -263.61171543 + =========== =================== + +* Number of unique beta determinants 1863526 +* Number of unique alpha determinants 1892572 + +.. >>>>> [ RES MEM : 14.633686 GB ] [ VIRT MEM : 22.219578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45887.168000 s ] [ CPU TIME: 3217609.541993 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 72 +* Memory(Gb) 33.40357600525022 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4384668243 0.005988 0.531E-03 + 2 -263.4409835571 0.006897 0.240E-04 + 3 -263.4410315118 0.006958 0.567E-05 + 4 -263.4410383247 0.006998 0.225E-06 + 5 -263.4410390171 0.007010 0.371E-07 + 6 -263.4410391157 0.007014 0.117E-07 + 7 -263.4410391443 0.007016 0.218E-08 + 8 -263.4410391515 0.007017 0.340E-09 + 9 -263.4410391527 0.007017 0.614E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.015709 GB ] [ VIRT MEM : 46.284046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69049.659231 s ] [ CPU TIME: 4811943.910438 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.484699 GB ] [ VIRT MEM : 22.062836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69051.589245 s ] [ CPU TIME: 4811950.841127 s ] <<<<< .. + +* Energy of state 1 -263.4410391527040 +* S^2 of state 1 0.7016544514536804E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.886307 GB ] [ VIRT MEM : 18.227020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69342.376697 s ] [ CPU TIME: 4815793.133289 s ] <<<<< .. + +* Number of generators 20958289 + +.. >>>>> [ RES MEM : 13.886559 GB ] [ VIRT MEM : 18.227020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69342.423865 s ] [ CPU TIME: 4815796.521236 s ] <<<<< .. + +* Number of selectors 20958289 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4410391527040 + +.. >>>>> [ RES MEM : 17.483547 GB ] [ VIRT MEM : 21.824520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69358.376287 s ] [ CPU TIME: 4816470.287906 s ] <<<<< .. + +* Number of generators 20958289 + +.. >>>>> [ RES MEM : 17.483547 GB ] [ VIRT MEM : 21.824520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69358.421771 s ] [ CPU TIME: 4816470.333218 s ] <<<<< .. + +* Number of selectors 20958289 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 22673726 +* Number of fragmented tasks 28797 +* Number of threads for PT2 72 +* Memory (Gb) 34.76264042045921 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5775182358 0.342E-02 0.7971144479 0.0245984163 2517.5820 + 4 -263.5773490439 0.247E-02 0.7981721551 0.0245035757 3001.9711 + 5 -263.5766708235 0.200E-02 0.7954936418 0.0243602851 3531.4090 + 6 -263.5777598448 0.198E-02 0.8040890954 0.0244819697 4000.1550 + 7 -263.5783680632 0.177E-02 0.8075409675 0.0245849166 4554.4480 + 8 -263.5793667303 0.180E-02 0.8123432476 0.0248016158 5063.0201 + 9 -263.5793366383 0.158E-02 0.8120023852 0.0247993466 5588.1231 + 10 -263.5793792945 0.138E-02 0.8113893290 0.0248446680 5910.2473 + 11 -263.5791805996 0.126E-02 0.8093681653 0.0248358465 6044.5638 + 12 -263.5790793981 0.116E-02 0.8072794249 0.0248563989 6585.4052 + 13 -263.5790211246 0.105E-02 0.8074970215 0.0248278560 6844.7850 + 14 -263.5795418064 0.111E-02 0.8102211347 0.0249296728 7294.7353 + 15 -263.5792563631 0.107E-02 0.8077885019 0.0249049345 7770.8760 + 17 -263.5799241587 0.111E-02 0.8129644766 0.0249897037 8010.5472 + 18 -263.5794685025 0.106E-02 0.8099907659 0.0249221918 8356.8222 + 19 -263.5797797753 0.105E-02 0.8122331691 0.0249692664 8879.2940 + 20 -263.5795455377 0.102E-02 0.8110290506 0.0249301904 9329.8534 + 22 -263.5794448296 0.932E-03 0.8104131472 0.0249099609 9758.7104 + 23 -263.5797268787 0.935E-03 0.8120953793 0.0249639730 9862.1416 + 24 -263.5798647761 0.905E-03 0.8129034844 0.0249907552 10110.9791 + 25 -263.5798159632 0.851E-03 0.8128811647 0.0249717824 10395.3822 + 26 -263.5797299820 0.822E-03 0.8122322556 0.0249653114 10412.3421 + 27 -263.5797969055 0.793E-03 0.8124360359 0.0249807014 10825.6221 + 28 -263.5797171955 0.768E-03 0.8112592723 0.0249863374 11401.6571 diff --git a/pyrimidine/cc-pvdz/pyrimidine.scf.out b/pyrimidine/cc-pvdz/pyrimidine.scf.out new file mode 100644 index 0000000..7ebf2cf --- /dev/null +++ b/pyrimidine/cc-pvdz/pyrimidine.scf.out @@ -0,0 +1,363 @@ +Date: 06/11/2020 23:06:10 +=============== +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 : pyrimidine + + +Task server running : tcp://172.28.1.22:41379 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.032579 s ] [ CPU TIME: 0.041070 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.069599 s ] [ CPU TIME: 0.042192 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091969 s ] [ CPU TIME: 0.043052 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109686 s ] [ CPU TIME: 0.043991 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.110319 s ] [ CPU TIME: 0.044444 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010807 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.297957 s ] [ CPU TIME: 0.111737 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011063 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.311159 s ] [ CPU TIME: 0.777280 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.315105 s ] [ CPU TIME: 1.005787 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.390022 s ] [ CPU TIME: 5.925450 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011272 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.394443 s ] [ CPU TIME: 6.210203 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011272 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.408984 s ] [ CPU TIME: 7.168512 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011295 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.412038 s ] [ CPU TIME: 7.370601 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011311 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.414975 s ] [ CPU TIME: 7.564872 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.011311 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.434498 s ] [ CPU TIME: 8.850637 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.278060 +C 6.000000 0.000000 0.000000 -1.378035 +C 6.000000 0.000000 1.181508 -0.650197 +C 6.000000 0.000000 -1.181508 -0.650197 +N 7.000000 0.000000 1.197074 0.685918 +N 7.000000 0.000000 -1.197074 0.685918 +H 1.000000 0.000000 0.000000 2.358968 +H 1.000000 0.000000 0.000000 -2.456022 +H 1.000000 0.000000 2.143958 -1.144884 +H 1.000000 0.000000 -2.143958 -1.144884 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011311 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.439714 s ] [ CPU TIME: 9.199539 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011528 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.449289 s ] [ CPU TIME: 9.832716 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011772 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.450929 s ] [ CPU TIME: 9.942793 s ] <<<<< .. + +* mo_num 104 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.529939 s ] [ CPU TIME: 15.291448 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.530739 s ] [ CPU TIME: 15.346365 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.531533 s ] [ CPU TIME: 15.399917 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.576075 s ] [ CPU TIME: 18.420739 s ] <<<<< .. + + AO map initialized : 18638565 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017097 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.579053 s ] [ CPU TIME: 18.622536 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017097 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.579994 s ] [ CPU TIME: 18.686448 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 112.042655944824 MB + Number of AO integrals : 9707418 + cpu time : 369.046911000000 s + wall time : 5.93318486213684 s ( x 62.2004740413714 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.163883 GB ] [ VIRT MEM : 5.302715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.554109 s ] [ CPU TIME: 390.627183 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.167385 GB ] [ VIRT MEM : 5.437214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.559664 s ] [ CPU TIME: 391.009804 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.167385 GB ] [ VIRT MEM : 5.437214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.560157 s ] [ CPU TIME: 391.045297 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.170071 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.811427 s ] [ CPU TIME: 408.357386 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.170071 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.811796 s ] [ CPU TIME: 408.384287 s ] <<<<< .. + +* Nuclear repulsion energy 209.2515402214478 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.174656 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.851739 s ] [ CPU TIME: 411.252034 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.174717 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.854773 s ] [ CPU TIME: 411.469917 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.174725 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.856160 s ] [ CPU TIME: 411.569206 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.174725 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.856970 s ] [ CPU TIME: 411.626791 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.174725 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.857791 s ] [ CPU TIME: 411.686035 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.174725 GB ] [ VIRT MEM : 5.440121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.858263 s ] [ CPU TIME: 411.719640 s ] <<<<< .. + + Energy of the guess = -247.961270118168 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -261.6675729573 -13.7063028392 0.4336473057 0.0000000000 1 + 2 -262.3631146209 -0.6955416636 0.2822522353 0.0000000000 2 + 3 -262.7023280187 -0.3392133978 0.0336651661 0.0000000000 3 + 4 -262.7112850862 -0.0089570674 0.0264372013 0.0000000000 4 + 5 -262.7133648964 -0.0020798102 0.0065578712 0.0000000000 5 + 6 -262.7135658612 -0.0002009648 0.0032363967 0.0000000000 6 + 7 -262.7136226190 -0.0000567578 0.0018749842 0.0000000000 7 + 8 -262.7136497491 -0.0000271301 0.0005976449 0.0000000000 8 + 9 -262.7136502343 -0.0000004851 0.0005548870 0.0000000000 9 + 10 -262.7136507959 -0.0000005617 0.0004290714 0.0000000000 10 + 11 -262.7136514425 -0.0000006466 0.0003562194 0.0000000000 11 + 12 -262.7136515589 -0.0000001164 0.0004465335 0.0000000000 12 + 13 -262.7136517938 -0.0000002349 0.0003848313 0.5000000000 0 + 14 -262.7136521176 -0.0000003239 0.0003424460 0.2500000000 1 + 15 -262.7136523938 -0.0000002761 0.0002719363 0.1250000000 0 + 16 -262.7136525864 -0.0000001927 0.0001933346 0.0625000000 1 + 17 -262.7136527712 -0.0000001848 0.0000799795 0.0312500000 2 + 18 -262.7136527912 -0.0000000200 0.0000284924 0.0156250000 3 + 19 -262.7136527971 -0.0000000060 0.0000057669 0.0078125000 4 + 20 -262.7136527973 -0.0000000002 0.0000013911 0.0039062500 5 + 21 -262.7136527973 -0.0000000000 0.0000004386 0.0019531250 6 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.177658 GB ] [ VIRT MEM : 5.440121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.275167 s ] [ CPU TIME: 815.430129 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -15.5759834645 + 2 -15.5759579982 + 3 -11.3169306257 + 4 -11.3023348512 + 5 -11.3023205574 + 6 -11.2526798062 + 7 -1.3129751673 + 8 -1.1958458975 + 9 -1.0756181456 + 10 -0.8945342172 + 11 -0.8899928787 + 12 -0.7374092779 + 13 -0.6990829554 + 14 -0.6501919839 + 15 -0.5935432576 + 16 -0.5840854457 + 17 -0.5736500556 + 18 -0.4705667652 + 19 -0.4185421435 + 20 -0.4125811729 + 21 -0.3756246704 + 22 0.1040399608 + 23 0.1183880520 + 24 0.1859776018 + 25 0.2218805933 + 26 0.2311299620 + 27 0.2477019312 + 28 0.3278194649 + 29 0.3809721409 + 30 0.3812203949 + 31 0.4697600098 + 32 0.4942718181 + 33 0.5085701220 + 34 0.5376868521 + 35 0.6467856775 + 36 0.6524376248 + 37 0.6941565682 + 38 0.7150143800 + 39 0.7155616152 + 40 0.7254095492 + 41 0.7279467062 + 42 0.7437346919 + 43 0.8141957094 + 44 0.8192142490 + 45 0.8315909753 + 46 0.9180289963 + 47 0.9473372380 + 48 0.9493500172 + 49 0.9783664611 + 50 1.0591029748 + 51 1.0675963398 + 52 1.0733602774 + 53 1.0895795718 + 54 1.1429909191 + 55 1.1543593575 + 56 1.1886875530 + 57 1.1887691219 + 58 1.2305864832 + 59 1.2521714938 + 60 1.2969222110 + 61 1.3007311045 + 62 1.3043983606 + 63 1.3695625179 + 64 1.4133066343 + 65 1.5147287107 + 66 1.5225400625 + 67 1.5602854598 + 68 1.6820367762 + 69 1.7226826346 + 70 1.7612749964 + 71 1.7642787663 + 72 1.8150379071 + 73 1.8162319196 + 74 1.9016472086 + 75 1.9047250321 + 76 1.9301045757 + 77 1.9355029768 + 78 1.9888993074 + 79 1.9896438294 + 80 2.0450987356 + 81 2.1037462909 + 82 2.1414497156 + 83 2.1488665816 + 84 2.2512004919 + 85 2.2653367844 + 86 2.3093802065 + 87 2.4050564922 + 88 2.4580446373 + 89 2.4715544080 + 90 2.4962351688 + 91 2.5115844792 + 92 2.5724893518 + 93 2.6782360233 + 94 2.7466141202 + 95 2.8079627282 + 96 2.8887151622 + 97 2.8972411294 + 98 3.0227184067 + 99 3.0677910900 + 100 3.1341231936 + 101 3.2129942951 + 102 3.2756860340 + 103 3.3000745332 + 104 3.7717394970 +======== ================ + + +.. >>>>> [ RES MEM : 0.177795 GB ] [ VIRT MEM : 5.578842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.282161 s ] [ CPU TIME: 815.926770 s ] <<<<< .. + +* SCF energy -262.7136527973138 + +.. >>>>> [ RES MEM : 0.177830 GB ] [ VIRT MEM : 5.578842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.570340 s ] [ CPU TIME: 834.999853 s ] <<<<< .. + +Wall time: 0:00:21 + diff --git a/pyrimidine/cc-pvdz/slurm-490240.out b/pyrimidine/cc-pvdz/slurm-490240.out new file mode 100644 index 0000000..01c5816 --- /dev/null +++ b/pyrimidine/cc-pvdz/slurm-490240.out @@ -0,0 +1,11868 @@ ++ INPUT=pyrimidine ++ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc +++ QP_ROOT=/NOT/FOUND +++ case "$(ps -p $$ -ocomm=)" in ++++ ps -p 9513 -ocomm= ++++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]' +++ QP_ROOT=/users/p18005/veril/tmpdir/qp2 ++++ cd /users/p18005/veril/tmpdir/qp2 ++++ pwd -P +++ export QP_ROOT=/tmpdir/veril/qp2 +++ QP_ROOT=/tmpdir/veril/qp2 +++ WD=/users/p18005/veril/tmpdir/Ec/pyrimidine/cc-pvdz +++ cd /tmpdir/veril/qp2/etc +++ for SCRIPT in '*.rc' +++ source 00.qp_root.rc ++++ export QP_ROOT=/tmpdir/veril/qp2 ++++ QP_ROOT=/tmpdir/veril/qp2 +++ for SCRIPT in '*.rc' +++ source autocomplete.rc +++++ ps -p 9513 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ for SCRIPT in '*.rc' +++ source configure.rc ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 9513 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ complete -F _configure_Complete configure +++ for SCRIPT in '*.rc' +++ source ezfio.rc ++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 9513 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh +++ for SCRIPT in '*.rc' +++ source irpf90.rc ++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 ++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 ++++ export PATH=/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/bin:/olympe1/p18005/veril/git/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ PATH=/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/bin:/olympe1/p18005/veril/git/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 9513 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash +++ for SCRIPT in '*.rc' +++ source libraries.rc ++++ QP_LIB= +++ for SCRIPT in '*.rc' +++ source local.rc +++ for SCRIPT in '*.rc' +++ source ninja.rc ++++ export NINJA=/tmpdir/veril/qp2/bin/ninja ++++ NINJA=/tmpdir/veril/qp2/bin/ninja +++ for SCRIPT in '*.rc' +++ source ocaml.rc ++++ [[ -z /olympe1/p18005/veril/git/qp2/external/opam ]] ++++ source /olympe1/p18005/veril/git/qp2/external/opam/opam-init/init.sh +++ for SCRIPT in '*.rc' +++ source paths.rc ++++ QP_PYTHON= ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ezfio.rc +++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++++ ps -p 9513 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source irpf90.rc +++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 +++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 +++++ export PATH=/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/bin:/olympe1/p18005/veril/git/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ PATH=/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/bin:/olympe1/p18005/veril/git/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++++ ps -p 9513 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ninja.rc +++++ export NINJA=/tmpdir/veril/qp2/bin/ninja +++++ NINJA=/tmpdir/veril/qp2/bin/ninja ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ocaml.rc +++++ [[ -z /olympe1/p18005/veril/git/qp2/external/opam ]] +++++ source /olympe1/p18005/veril/git/qp2/external/opam/opam-init/init.sh ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile +++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile +++++ eval 'value_1=${PYTHONPATH}' ++++++ value_1=/olympe1/p18005/veril/git/qp2/external/ezfio/Python::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile: +++++ [[ -z /olympe1/p18005/veril/git/qp2/external/ezfio/Python::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile: ]] +++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/external/ezfio/Python::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile: ++++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/external/ezfio/Python::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile: ++++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/external/ezfio/Python::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile: +++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml +++++ eval 'value_1=${PATH}' ++++++ value_1=/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/bin:/olympe1/p18005/veril/git/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ [[ -z /olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/bin:/olympe1/p18005/veril/git/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]] +++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/bin:/olympe1/p18005/veril/git/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/bin:/olympe1/p18005/veril/git/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin::/olympe1/p18005/veril/git/qp2/external/ezfio/Python:/olympe1/p18005/veril/git/qp2/scripts:/olympe1/p18005/veril/git/qp2/scripts/ezfio_interface:/olympe1/p18005/veril/git/qp2/scripts/utility:/olympe1/p18005/veril/git/qp2/scripts/module:/olympe1/p18005/veril/git/qp2/scripts/compilation:/olympe1/p18005/veril/git/qp2/external/Python:/olympe1/p18005/veril/git/qp2/external/Python/resultsFile:/olympe1/p18005/veril/git/qp2/bin:/olympe1/p18005/veril/git/qp2/ocaml:/olympe1/p18005/veril/git/qp2/external/opam/4.07.0/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/olympe1/p18005/veril/git/qp2/external/irpf90-v1.7.5/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib +++++ eval 'value_1=${LD_LIBRARY_PATH}' ++++++ value_1=/olympe1/p18005/veril/git/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib +++++ [[ -z /olympe1/p18005/veril/git/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ]] +++++ echo /tmpdir/veril/qp2/lib:/olympe1/p18005/veril/git/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ++++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/olympe1/p18005/veril/git/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ++++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/olympe1/p18005/veril/git/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib +++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64 +++++ eval 'value_1=${LIBRARY_PATH}' ++++++ value_1=/olympe1/p18005/veril/git/qp2/lib:/olympe1/p18005/veril/git/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ [[ -z /olympe1/p18005/veril/git/qp2/lib:/olympe1/p18005/veril/git/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]] +++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/olympe1/p18005/veril/git/qp2/lib:/olympe1/p18005/veril/git/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/olympe1/p18005/veril/git/qp2/lib:/olympe1/p18005/veril/git/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/olympe1/p18005/veril/git/qp2/lib:/olympe1/p18005/veril/git/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include +++++ eval 'value_1=${C_INCLUDE_PATH}' ++++++ value_1=/olympe1/p18005/veril/git/qp2/include: +++++ [[ -z /olympe1/p18005/veril/git/qp2/include: ]] +++++ echo /tmpdir/veril/qp2/include:/olympe1/p18005/veril/git/qp2/include: ++++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/olympe1/p18005/veril/git/qp2/include: ++++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/olympe1/p18005/veril/git/qp2/include: +++ for SCRIPT in '*.rc' +++ source qp.rc +++++ ps -p 9513 -ocomm= ++++ [[ slurm_script == \z\s\h ]] ++++ source /tmpdir/veril/qp2/etc/ezfio.rc +++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++++ ps -p 9513 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh ++++ complete -F _qp_Complete qp +++ cd /users/p18005/veril/tmpdir/Ec/pyrimidine/cc-pvdz +++ [[ -z /tmpdir/veril/qp2 ]] ++ set -e ++ qp set_file pyrimidine ++ case $1 in ++ [[ -d pyrimidine ]] ++ ezfio set_file pyrimidine ++ case $1 in ++ shift ++ _ezfio_set_file pyrimidine ++ _require_first_argument pyrimidine ++ [[ -z pyrimidine ]] ++ return 0 ++ [[ ! -d pyrimidine ]] ++ export EZFIO_FILE=pyrimidine ++ EZFIO_FILE=pyrimidine ++ _ezfio_info 'Set file pyrimidine' ++ : ++ return 0 ++ qp set determinants n_states 1 ++ case $1 in ++ ezfio set determinants n_states 1 ++ case $1 in ++ shift ++ _ezfio_set determinants n_states 1 ++ _require_ezfio_file ++ [[ -z pyrimidine ]] ++ [[ ! -d pyrimidine ]] ++ _require_first_argument determinants n_states 1 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_states 1 ++ [[ -z n_states ]] ++ [[ -z 1 ]] ++ _ezfio_py set determinants n_states ++ echo 1 ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states ++ return 0 ++ qp set determinants read_wf True ++ case $1 in ++ ezfio set determinants read_wf True ++ case $1 in ++ shift ++ _ezfio_set determinants read_wf True ++ _require_ezfio_file ++ [[ -z pyrimidine ]] ++ [[ ! -d pyrimidine ]] ++ _require_first_argument determinants read_wf True ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants read_wf True ++ [[ -z read_wf ]] ++ [[ -z True ]] ++ echo True ++ _ezfio_py set determinants read_wf ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf ++ return 0 ++ qp set determinants s2_eig False ++ case $1 in ++ ezfio set determinants s2_eig False ++ case $1 in ++ shift ++ _ezfio_set determinants s2_eig False ++ _require_ezfio_file ++ [[ -z pyrimidine ]] ++ [[ ! -d pyrimidine ]] ++ _require_first_argument determinants s2_eig False ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants s2_eig False ++ [[ -z s2_eig ]] ++ [[ -z False ]] ++ echo False ++ _ezfio_py set determinants s2_eig ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig ++ return 0 ++ qp set determinants n_det_max 1e7 ++ case $1 in ++ ezfio set determinants n_det_max 1e7 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e7 ++ _require_ezfio_file ++ [[ -z pyrimidine ]] ++ [[ ! -d pyrimidine ]] ++ _require_first_argument determinants n_det_max 1e7 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e7 ++ [[ -z n_det_max ]] ++ [[ -z 1e7 ]] ++ echo 1e7 ++ _ezfio_py set determinants n_det_max ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max ++ return 0 ++ qp run scf ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' pyrimidine +++ qp_run scf pyrimidine + 0.02 % in 1 seconds + + unset COMMAND ++ qp set_frozen_core ++ case $1 in ++ which qp_set_frozen_core ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' pyrimidine +++ qp_set_frozen_core pyrimidine ++ unset COMMAND ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' pyrimidine +++ qp_run fci pyrimidine + 0.02 % in 1 seconds + 50.00 % in 1 seconds + 16.67 % in 0 seconds + 9.09 % in 0 seconds + 4.76 % in 1 seconds + 2.44 % in 0 seconds + 1.23 % in 1 seconds + 0.62 % in 0 seconds + 0.31 % in 0 seconds + 0.16 % in 1 seconds + 0.08 % in 1 seconds + 0.04 % in 1 seconds + 0.02 % in 0 seconds +18.02 % in 10 seconds + 0.01 % in 1 seconds +11.09 % in 11 seconds + 0.00 % in 0 seconds + 5.05 % in 10 seconds +10.80 % in 20 seconds + 0.00 % in 1 seconds + 2.21 % in 11 seconds + 4.87 % in 21 seconds + 0.00 % in 1 seconds + 0.94 % in 11 seconds + 2.09 % in 21 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 0.00 % in 1 seconds + 0.32 % in 11 seconds + 0.79 % in 21 seconds + 1.36 % in 31 seconds + 1.93 % in 41 seconds + 2.48 % in 51 seconds + 3.00 % in 61 seconds + 3.55 % in 71 seconds + 4.11 % in 81 seconds + 4.66 % in 91 seconds + 5.22 % in 101 seconds + 5.75 % in 111 seconds + 6.31 % in 121 seconds + 6.84 % in 131 seconds + 7.38 % in 141 seconds + 7.90 % in 151 seconds + 8.42 % in 161 seconds + 8.96 % in 171 seconds + 9.46 % in 181 seconds + 9.98 % in 191 seconds +10.53 % in 201 seconds +10.84 % in 211 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 0.00 % in 2 seconds + 0.10 % in 12 seconds + 0.27 % in 22 seconds + 0.54 % in 32 seconds + 0.81 % in 42 seconds + 1.07 % in 52 seconds + 1.35 % in 62 seconds + 1.66 % in 72 seconds + 1.87 % in 82 seconds + 2.17 % in 92 seconds + 2.42 % in 102 seconds + 2.65 % in 112 seconds + 2.89 % in 122 seconds + 3.16 % in 132 seconds + 3.42 % in 142 seconds + 3.66 % in 152 seconds + 3.87 % in 162 seconds + 4.10 % in 172 seconds + 4.38 % in 182 seconds + 4.62 % in 192 seconds + 4.86 % in 202 seconds + 5.11 % in 212 seconds + 5.33 % in 222 seconds + 5.58 % in 232 seconds + 5.82 % in 242 seconds + 6.08 % in 252 seconds + 6.36 % in 262 seconds + 6.53 % in 272 seconds + 6.76 % in 282 seconds + 6.99 % in 292 seconds + 7.23 % in 302 seconds + 7.41 % in 312 seconds + 7.64 % in 322 seconds + 7.88 % in 332 seconds + 8.06 % in 342 seconds + 8.29 % in 352 seconds + 8.54 % in 362 seconds + 8.78 % in 372 seconds + 9.02 % in 382 seconds + 9.22 % in 392 seconds + 9.46 % in 402 seconds + 9.68 % in 412 seconds + 9.89 % in 422 seconds +10.13 % in 432 seconds +10.34 % in 442 seconds +10.56 % in 452 seconds +10.77 % in 462 seconds +10.99 % in 472 seconds +11.17 % in 482 seconds +11.41 % in 492 seconds +11.67 % in 502 seconds +11.83 % in 512 seconds +12.07 % in 522 seconds +12.32 % in 532 seconds +12.50 % in 542 seconds +12.73 % in 552 seconds +12.99 % in 562 seconds +13.25 % in 572 seconds +13.43 % in 583 seconds +13.67 % in 593 seconds +13.76 % in 603 seconds +13.82 % in 613 seconds + 5.56 % in 2 seconds +33.33 % in 13 seconds +83.33 % in 23 seconds + 5.56 % in 2 seconds +33.33 % in 12 seconds +83.33 % in 23 seconds + 5.56 % in 2 seconds +33.33 % in 12 seconds +77.78 % in 22 seconds + 5.56 % in 2 seconds +33.33 % in 13 seconds +83.33 % in 23 seconds + 5.56 % in 1 seconds +27.78 % in 11 seconds +77.78 % in 21 seconds + 5.56 % in 2 seconds +33.33 % in 12 seconds +77.78 % in 22 seconds + 5.56 % in 1 seconds +27.78 % in 11 seconds +77.78 % in 21 seconds + 5.56 % in 1 seconds +27.78 % in 11 seconds +77.78 % in 21 seconds + 5.56 % in 1 seconds +27.78 % in 11 seconds +77.78 % in 21 seconds + 5.56 % in 2 seconds +33.33 % in 13 seconds +83.33 % in 23 seconds + 0.00 % in 5 seconds + 0.01 % in 15 seconds + 0.09 % in 27 seconds + 0.21 % in 37 seconds + 0.35 % in 48 seconds + 0.39 % in 58 seconds + 0.58 % in 68 seconds + 0.65 % in 78 seconds + 0.77 % in 88 seconds + 0.91 % in 98 seconds + 1.05 % in 108 seconds + 1.19 % in 118 seconds + 1.30 % in 128 seconds + 1.42 % in 138 seconds + 1.56 % in 148 seconds + 1.65 % in 158 seconds + 1.78 % in 168 seconds + 1.92 % in 178 seconds + 2.01 % in 188 seconds + 2.14 % in 198 seconds + 2.29 % in 208 seconds + 2.39 % in 218 seconds + 2.51 % in 228 seconds + 2.58 % in 238 seconds + 2.74 % in 249 seconds + 2.88 % in 259 seconds + 3.02 % in 269 seconds + 3.12 % in 279 seconds + 3.25 % in 289 seconds + 3.36 % in 299 seconds + 3.49 % in 309 seconds + 3.57 % in 319 seconds + 3.69 % in 329 seconds + 3.81 % in 339 seconds + 3.93 % in 351 seconds + 4.10 % in 361 seconds + 4.22 % in 371 seconds + 4.37 % in 381 seconds + 4.47 % in 391 seconds + 4.58 % in 401 seconds + 4.72 % in 413 seconds + 4.84 % in 423 seconds + 4.99 % in 433 seconds + 5.10 % in 443 seconds + 5.23 % in 453 seconds + 5.36 % in 463 seconds + 5.45 % in 473 seconds + 5.54 % in 485 seconds + 5.69 % in 495 seconds + 5.79 % in 505 seconds + 5.92 % in 515 seconds + 6.07 % in 525 seconds + 6.14 % in 535 seconds + 6.25 % in 545 seconds + 6.38 % in 556 seconds + 6.49 % in 566 seconds + 6.58 % in 576 seconds + 6.72 % in 586 seconds + 6.82 % in 596 seconds + 6.95 % in 606 seconds + 7.02 % in 616 seconds + 7.15 % in 626 seconds + 7.26 % in 636 seconds + 7.35 % in 646 seconds + 7.46 % in 656 seconds + 7.57 % in 666 seconds + 7.66 % in 676 seconds + 7.78 % in 686 seconds + 7.88 % in 696 seconds + 7.97 % in 706 seconds + 8.07 % in 716 seconds + 8.16 % in 727 seconds + 8.29 % in 737 seconds + 8.40 % in 747 seconds + 8.52 % in 757 seconds + 8.61 % in 767 seconds + 8.72 % in 777 seconds + 8.82 % in 787 seconds + 8.93 % in 797 seconds + 9.03 % in 807 seconds + 9.18 % in 817 seconds + 9.28 % in 827 seconds + 9.39 % in 837 seconds + 9.48 % in 847 seconds + 9.59 % in 857 seconds + 9.71 % in 868 seconds + 9.81 % in 878 seconds + 9.89 % in 888 seconds +10.04 % in 899 seconds +10.14 % in 909 seconds +10.26 % in 919 seconds +10.33 % in 929 seconds +10.45 % in 939 seconds +10.53 % in 949 seconds +10.62 % in 959 seconds +10.76 % in 969 seconds +10.84 % in 979 seconds +10.98 % in 989 seconds +11.07 % in 1001 seconds +11.17 % in 1011 seconds +11.24 % in 1021 seconds +11.33 % in 1031 seconds +11.46 % in 1041 seconds +11.57 % in 1053 seconds +11.66 % in 1063 seconds +11.76 % in 1073 seconds +11.87 % in 1084 seconds +11.97 % in 1095 seconds +12.14 % in 1106 seconds +12.19 % in 1118 seconds +12.24 % in 1129 seconds +12.28 % in 1140 seconds +12.31 % in 1158 seconds +12.31 % in 1168 seconds +12.32 % in 1188 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +32.35 % in 24 seconds +58.82 % in 34 seconds +88.24 % in 44 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +32.35 % in 24 seconds +58.82 % in 34 seconds +88.24 % in 44 seconds + 2.94 % in 3 seconds +11.76 % in 15 seconds +35.29 % in 26 seconds +61.76 % in 36 seconds +91.18 % in 46 seconds + 2.94 % in 3 seconds +11.76 % in 15 seconds +35.29 % in 26 seconds +61.76 % in 36 seconds +91.18 % in 46 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +35.29 % in 25 seconds +61.76 % in 35 seconds +91.18 % in 45 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +32.35 % in 24 seconds +58.82 % in 34 seconds +88.24 % in 44 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +32.35 % in 24 seconds +58.82 % in 34 seconds +88.24 % in 45 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +35.29 % in 25 seconds +61.76 % in 35 seconds +91.18 % in 45 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +32.35 % in 24 seconds +58.82 % in 34 seconds +88.24 % in 44 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +32.35 % in 24 seconds +58.82 % in 34 seconds +88.24 % in 44 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +32.35 % in 24 seconds +58.82 % in 35 seconds +88.24 % in 45 seconds + 0.00 % in 11 seconds + 0.01 % in 21 seconds + 0.02 % in 33 seconds + 0.05 % in 43 seconds + 0.11 % in 53 seconds + 0.21 % in 72 seconds + 0.32 % in 82 seconds + 0.39 % in 93 seconds + 0.39 % in 104 seconds + 0.46 % in 114 seconds + 0.57 % in 124 seconds + 0.61 % in 134 seconds + 0.65 % in 144 seconds + 0.75 % in 154 seconds + 0.84 % in 166 seconds + 0.86 % in 176 seconds + 0.93 % in 186 seconds + 1.02 % in 196 seconds + 1.08 % in 206 seconds + 1.13 % in 216 seconds + 1.23 % in 227 seconds + 1.31 % in 238 seconds + 1.35 % in 248 seconds + 1.42 % in 258 seconds + 1.53 % in 268 seconds + 1.59 % in 279 seconds + 1.64 % in 290 seconds + 1.72 % in 303 seconds + 1.80 % in 314 seconds + 1.85 % in 325 seconds + 1.94 % in 335 seconds + 1.99 % in 345 seconds + 2.05 % in 355 seconds + 2.12 % in 365 seconds + 2.17 % in 375 seconds + 2.24 % in 386 seconds + 2.32 % in 396 seconds + 2.39 % in 406 seconds + 2.49 % in 417 seconds + 2.52 % in 427 seconds + 2.59 % in 437 seconds + 2.64 % in 447 seconds + 2.74 % in 458 seconds + 2.79 % in 468 seconds + 2.86 % in 478 seconds + 2.96 % in 488 seconds + 2.98 % in 498 seconds + 3.06 % in 508 seconds + 3.16 % in 518 seconds + 3.19 % in 528 seconds + 3.27 % in 538 seconds + 3.32 % in 548 seconds + 3.38 % in 558 seconds + 3.43 % in 568 seconds + 3.52 % in 578 seconds + 3.59 % in 588 seconds + 3.65 % in 598 seconds + 3.71 % in 608 seconds + 3.75 % in 619 seconds + 3.83 % in 629 seconds + 3.90 % in 639 seconds + 3.96 % in 649 seconds + 4.01 % in 659 seconds + 4.08 % in 669 seconds + 4.14 % in 679 seconds + 4.22 % in 689 seconds + 4.29 % in 699 seconds + 4.36 % in 709 seconds + 4.43 % in 719 seconds + 4.49 % in 729 seconds + 4.54 % in 739 seconds + 4.60 % in 749 seconds + 4.69 % in 760 seconds + 4.75 % in 770 seconds + 4.82 % in 780 seconds + 4.90 % in 790 seconds + 4.96 % in 800 seconds + 5.02 % in 812 seconds + 5.10 % in 822 seconds + 5.15 % in 832 seconds + 5.21 % 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+49.62 % in 174 seconds +54.89 % in 184 seconds +61.65 % in 195 seconds +69.17 % in 206 seconds +75.94 % in 216 seconds +81.95 % in 226 seconds +87.97 % in 236 seconds +93.98 % in 246 seconds + 0.75 % in 5 seconds + 3.01 % in 16 seconds + 4.51 % in 32 seconds + 5.26 % in 43 seconds + 6.02 % in 54 seconds + 7.52 % in 64 seconds +10.53 % in 79 seconds +13.53 % in 91 seconds +16.54 % in 103 seconds +21.05 % in 115 seconds +24.81 % in 126 seconds +30.08 % in 136 seconds +34.59 % in 146 seconds +39.85 % in 156 seconds +45.11 % in 166 seconds +50.38 % in 176 seconds +56.39 % in 186 seconds +62.41 % in 196 seconds +69.17 % in 206 seconds +75.94 % in 217 seconds +82.71 % in 227 seconds +88.72 % in 237 seconds +93.98 % in 247 seconds + 0.75 % in 5 seconds + 3.01 % in 17 seconds + 4.51 % in 33 seconds + 5.26 % in 44 seconds + 6.02 % in 55 seconds + 8.27 % in 69 seconds +10.53 % in 79 seconds +13.53 % in 91 seconds +15.79 % in 101 seconds +19.55 % in 111 seconds +24.06 % in 123 seconds +28.57 % in 133 seconds +33.83 % in 143 seconds +39.10 % in 153 seconds +44.36 % in 164 seconds +49.62 % in 174 seconds +54.89 % in 184 seconds +61.65 % in 194 seconds +68.42 % in 204 seconds +75.19 % in 214 seconds +81.20 % in 225 seconds +87.97 % in 235 seconds +93.98 % in 246 seconds + 0.75 % in 5 seconds + 3.01 % in 17 seconds + 4.51 % in 33 seconds + 5.26 % in 43 seconds + 6.02 % in 54 seconds + 8.27 % in 68 seconds +10.53 % in 78 seconds +13.53 % in 90 seconds +15.79 % in 100 seconds +19.55 % in 110 seconds +23.31 % in 120 seconds +27.82 % in 130 seconds +32.33 % in 140 seconds +36.84 % in 150 seconds +42.86 % in 160 seconds +48.12 % in 171 seconds +54.14 % in 181 seconds +60.15 % in 191 seconds +66.92 % in 202 seconds +74.44 % in 212 seconds +80.45 % in 222 seconds +86.47 % in 232 seconds +92.48 % in 242 seconds + 0.75 % in 5 seconds + 2.26 % in 15 seconds + 4.51 % in 34 seconds + 5.26 % in 45 seconds + 6.02 % in 56 seconds + 8.27 % in 70 seconds +10.53 % in 80 seconds +13.53 % in 92 seconds +16.54 % in 103 seconds +20.30 % in 113 seconds +24.06 % in 123 seconds +28.57 % in 133 seconds +33.83 % in 143 seconds +39.10 % in 153 seconds +44.36 % in 164 seconds +49.62 % in 174 seconds +54.89 % in 184 seconds +61.65 % in 194 seconds +68.42 % in 204 seconds +75.19 % in 214 seconds +81.20 % in 225 seconds +87.97 % in 235 seconds +93.98 % in 246 seconds + 0.00 % in 24 seconds + 0.00 % in 34 seconds + 0.00 % in 47 seconds + 0.01 % in 57 seconds + 0.01 % in 67 seconds + 0.02 % in 77 seconds + 0.02 % in 87 seconds + 0.03 % in 100 seconds + 0.04 % in 110 seconds + 0.05 % in 120 seconds + 0.05 % in 131 seconds + 0.07 % in 141 seconds + 0.08 % in 152 seconds + 0.08 % in 162 seconds + 0.11 % in 172 seconds + 0.12 % in 184 seconds + 0.13 % in 194 seconds + 0.15 % in 205 seconds + 0.16 % in 215 seconds + 0.18 % in 225 seconds + 0.21 % in 235 seconds + 0.22 % in 247 seconds + 0.25 % in 258 seconds + 0.26 % in 269 seconds + 0.27 % in 280 seconds + 0.27 % in 296 seconds + 0.28 % in 306 seconds + 0.30 % in 316 seconds + 0.32 % in 326 seconds + 0.33 % in 336 seconds + 0.35 % in 346 seconds + 0.36 % in 356 seconds + 0.38 % in 366 seconds + 0.41 % in 376 seconds + 0.41 % in 386 seconds + 0.43 % in 396 seconds + 0.45 % in 406 seconds + 0.46 % in 417 seconds + 0.47 % in 428 seconds + 0.47 % in 438 seconds + 0.49 % in 448 seconds + 0.50 % in 459 seconds + 0.52 % in 469 seconds + 0.54 % in 479 seconds + 0.55 % in 489 seconds + 0.57 % in 499 seconds + 0.59 % in 509 seconds + 0.61 % in 519 seconds + 0.62 % in 529 seconds + 0.64 % in 539 seconds + 0.66 % in 552 seconds + 0.67 % in 563 seconds + 0.67 % in 573 seconds + 0.69 % in 583 seconds + 0.71 % in 593 seconds + 0.72 % in 603 seconds + 0.73 % in 613 seconds + 0.75 % in 623 seconds + 0.77 % in 633 seconds + 0.79 % in 643 seconds + 0.81 % in 653 seconds + 0.82 % in 664 seconds + 0.83 % in 674 seconds + 0.83 % in 685 seconds + 0.85 % in 695 seconds + 0.86 % in 707 seconds + 0.87 % in 718 seconds + 0.88 % in 728 seconds + 0.90 % in 739 seconds + 0.91 % in 749 seconds + 0.93 % in 759 seconds + 0.94 % in 769 seconds + 0.96 % in 779 seconds + 0.98 % in 790 seconds + 1.00 % in 800 seconds + 1.02 % in 810 seconds + 1.04 % in 824 seconds + 1.04 % in 835 seconds + 1.04 % in 845 seconds + 1.06 % in 856 seconds + 1.07 % in 866 seconds + 1.08 % in 878 seconds + 1.10 % in 889 seconds + 1.11 % in 899 seconds + 1.13 % in 909 seconds + 1.15 % in 919 seconds + 1.17 % in 929 seconds + 1.18 % in 939 seconds + 1.19 % in 949 seconds + 1.21 % in 960 seconds + 1.23 % in 973 seconds + 1.23 % in 983 seconds + 1.25 % in 993 seconds + 1.26 % in 1003 seconds + 1.28 % in 1013 seconds + 1.29 % in 1024 seconds + 1.30 % in 1034 seconds + 1.32 % in 1044 seconds + 1.34 % in 1054 seconds + 1.36 % in 1064 seconds + 1.38 % in 1075 seconds + 1.39 % in 1085 seconds + 1.40 % in 1095 seconds + 1.41 % in 1105 seconds + 1.41 % in 1116 seconds + 1.42 % in 1126 seconds + 1.44 % in 1136 seconds + 1.46 % in 1146 seconds + 1.47 % in 1157 seconds + 1.49 % in 1168 seconds + 1.51 % in 1178 seconds + 1.52 % in 1188 seconds + 1.54 % in 1198 seconds + 1.55 % in 1209 seconds + 1.57 % in 1219 seconds + 1.58 % in 1229 seconds + 1.60 % in 1239 seconds + 1.61 % in 1250 seconds + 1.63 % in 1260 seconds + 1.64 % in 1270 seconds + 1.65 % in 1280 seconds + 1.67 % in 1290 seconds + 1.69 % in 1300 seconds + 1.70 % in 1310 seconds + 1.72 % in 1320 seconds + 1.73 % in 1330 seconds + 1.75 % in 1340 seconds + 1.76 % in 1350 seconds + 1.78 % in 1361 seconds + 1.79 % in 1371 seconds + 1.81 % in 1381 seconds + 1.82 % in 1391 seconds + 1.84 % in 1401 seconds + 1.84 % in 1411 seconds + 1.85 % in 1421 seconds + 1.86 % in 1431 seconds + 1.87 % in 1441 seconds + 1.88 % in 1452 seconds + 1.90 % in 1464 seconds + 1.92 % in 1474 seconds + 1.94 % in 1485 seconds + 1.96 % in 1495 seconds + 1.98 % in 1505 seconds + 1.99 % in 1515 seconds + 1.99 % in 1525 seconds + 2.00 % in 1535 seconds + 2.01 % in 1545 seconds + 2.02 % in 1555 seconds + 2.03 % in 1565 seconds + 2.05 % in 1576 seconds + 2.06 % in 1586 seconds + 2.08 % in 1596 seconds + 2.10 % in 1606 seconds + 2.12 % in 1616 seconds + 2.14 % in 1626 seconds + 2.16 % in 1636 seconds + 2.17 % in 1646 seconds + 2.18 % in 1657 seconds + 2.19 % in 1667 seconds + 2.20 % in 1677 seconds + 2.22 % in 1688 seconds + 2.23 % in 1698 seconds + 2.24 % in 1708 seconds + 2.26 % in 1718 seconds + 2.27 % in 1728 seconds + 2.29 % in 1738 seconds + 2.31 % in 1748 seconds + 2.33 % in 1758 seconds + 2.34 % in 1768 seconds + 2.34 % in 1780 seconds + 2.35 % in 1790 seconds + 2.37 % in 1800 seconds + 2.39 % in 1811 seconds + 2.40 % in 1821 seconds + 2.42 % in 1831 seconds + 2.43 % in 1841 seconds + 2.45 % in 1851 seconds + 2.47 % in 1861 seconds + 2.49 % in 1872 seconds + 2.50 % in 1882 seconds + 2.50 % in 1892 seconds + 2.52 % in 1902 seconds + 2.54 % in 1912 seconds + 2.55 % in 1922 seconds + 2.56 % in 1932 seconds + 2.58 % in 1942 seconds + 2.59 % in 1952 seconds + 2.60 % in 1962 seconds + 2.63 % in 1972 seconds + 2.65 % in 1982 seconds + 2.66 % in 1992 seconds + 2.67 % in 2002 seconds + 2.68 % in 2012 seconds + 2.70 % in 2022 seconds + 2.70 % in 2034 seconds + 2.71 % in 2044 seconds + 2.73 % in 2056 seconds + 2.75 % in 2066 seconds + 2.76 % in 2076 seconds + 2.77 % in 2088 seconds + 2.78 % in 2098 seconds + 2.80 % in 2109 seconds + 2.81 % in 2119 seconds + 2.82 % in 2129 seconds + 2.84 % in 2142 seconds + 2.85 % in 2152 seconds + 2.86 % in 2162 seconds + 2.89 % in 2172 seconds + 2.91 % in 2182 seconds + 2.92 % in 2192 seconds + 2.94 % in 2202 seconds + 2.95 % in 2213 seconds + 2.96 % in 2223 seconds + 2.96 % in 2233 seconds + 2.97 % in 2243 seconds + 2.99 % in 2253 seconds + 3.01 % in 2263 seconds + 3.03 % in 2273 seconds + 3.05 % in 2284 seconds + 3.06 % in 2294 seconds + 3.08 % in 2304 seconds + 3.10 % in 2314 seconds + 3.12 % in 2324 seconds + 3.13 % in 2335 seconds + 3.13 % in 2345 seconds + 3.15 % in 2355 seconds + 3.17 % in 2365 seconds + 3.18 % in 2375 seconds + 3.19 % in 2385 seconds + 3.21 % in 2395 seconds + 3.23 % in 2405 seconds + 3.24 % in 2415 seconds + 3.26 % in 2425 seconds + 3.28 % in 2435 seconds + 3.29 % in 2449 seconds + 3.30 % in 2460 seconds + 3.32 % in 2470 seconds + 3.33 % in 2480 seconds + 3.34 % in 2490 seconds + 3.35 % in 2500 seconds + 3.36 % in 2510 seconds + 3.37 % in 2520 seconds + 3.39 % in 2530 seconds + 3.40 % in 2540 seconds + 3.42 % in 2550 seconds + 3.44 % in 2561 seconds + 3.45 % in 2571 seconds + 3.48 % in 2581 seconds + 3.49 % in 2591 seconds + 3.50 % in 2601 seconds + 3.51 % in 2611 seconds + 3.53 % in 2621 seconds + 3.55 % in 2631 seconds + 3.56 % in 2641 seconds + 3.57 % in 2651 seconds + 3.59 % in 2662 seconds + 3.59 % in 2674 seconds + 3.60 % in 2684 seconds + 3.61 % in 2694 seconds + 3.63 % in 2704 seconds + 3.64 % in 2716 seconds + 3.67 % in 2726 seconds + 3.68 % in 2736 seconds + 3.70 % in 2746 seconds + 3.71 % in 2756 seconds + 3.73 % in 2766 seconds + 3.74 % in 2776 seconds + 3.75 % in 2786 seconds + 3.76 % in 2797 seconds + 3.78 % in 2807 seconds + 3.80 % in 2817 seconds + 3.81 % in 2827 seconds + 3.83 % in 2837 seconds + 3.85 % in 2849 seconds + 3.86 % in 2859 seconds + 3.87 % in 2869 seconds + 3.89 % in 2880 seconds + 3.90 % in 2890 seconds + 3.91 % in 2900 seconds + 3.92 % in 2910 seconds + 3.92 % in 2920 seconds + 3.93 % in 2930 seconds + 3.94 % in 2940 seconds + 3.96 % in 2950 seconds + 3.97 % in 2961 seconds + 3.98 % in 2971 seconds + 4.00 % in 2981 seconds + 4.01 % in 2991 seconds + 4.03 % in 3001 seconds + 4.04 % in 3011 seconds + 4.07 % in 3022 seconds + 4.09 % in 3032 seconds + 4.10 % in 3043 seconds + 4.11 % in 3055 seconds + 4.12 % in 3065 seconds + 4.13 % in 3076 seconds + 4.15 % in 3086 seconds + 4.17 % in 3096 seconds + 4.19 % in 3106 seconds + 4.20 % in 3116 seconds + 4.22 % in 3126 seconds + 4.23 % in 3136 seconds + 4.26 % in 3146 seconds + 4.28 % in 3156 seconds + 4.28 % in 3166 seconds + 4.29 % in 3176 seconds + 4.29 % in 3186 seconds + 4.31 % in 3196 seconds + 4.33 % in 3206 seconds + 4.34 % in 3216 seconds + 4.35 % in 3226 seconds + 4.37 % in 3236 seconds + 4.39 % in 3246 seconds + 4.40 % in 3256 seconds + 4.43 % in 3266 seconds + 4.44 % in 3276 seconds + 4.45 % in 3286 seconds + 4.46 % in 3297 seconds + 4.48 % in 3311 seconds + 4.49 % in 3321 seconds + 4.52 % in 3331 seconds + 4.53 % in 3341 seconds + 4.54 % in 3351 seconds + 4.56 % in 3361 seconds + 4.57 % in 3371 seconds + 4.59 % in 3381 seconds + 4.60 % in 3391 seconds + 4.61 % in 3401 seconds + 4.63 % in 3411 seconds + 4.64 % in 3421 seconds + 4.66 % in 3431 seconds + 4.68 % in 3441 seconds + 4.69 % in 3452 seconds + 4.71 % in 3463 seconds + 4.71 % in 3473 seconds + 4.71 % in 3485 seconds + 4.73 % in 3495 seconds + 4.74 % in 3506 seconds + 4.76 % in 3516 seconds + 4.78 % in 3526 seconds + 4.79 % in 3536 seconds + 4.81 % in 3546 seconds + 4.82 % in 3556 seconds + 4.83 % in 3566 seconds + 4.86 % in 3576 seconds + 4.87 % in 3586 seconds + 4.88 % in 3596 seconds + 4.89 % in 3606 seconds + 4.90 % in 3616 seconds + 4.93 % in 3626 seconds + 4.94 % in 3636 seconds + 4.95 % in 3647 seconds + 4.96 % in 3660 seconds + 4.97 % in 3670 seconds + 4.98 % in 3680 seconds + 4.99 % in 3690 seconds + 5.01 % in 3700 seconds + 5.02 % in 3710 seconds + 5.04 % in 3720 seconds + 5.06 % in 3730 seconds + 5.07 % in 3740 seconds + 5.09 % in 3750 seconds + 5.11 % in 3760 seconds + 5.12 % in 3770 seconds + 5.13 % in 3780 seconds + 5.15 % in 3790 seconds + 5.16 % in 3800 seconds + 5.17 % in 3810 seconds + 5.18 % in 3820 seconds + 5.20 % in 3830 seconds + 5.22 % in 3840 seconds + 5.23 % in 3850 seconds + 5.25 % in 3860 seconds + 5.26 % in 3870 seconds + 5.28 % in 3880 seconds + 5.28 % in 3890 seconds + 5.29 % in 3900 seconds + 5.31 % in 3910 seconds + 5.32 % in 3921 seconds + 5.33 % in 3932 seconds + 5.36 % in 3942 seconds + 5.37 % in 3952 seconds + 5.38 % in 3963 seconds + 5.39 % in 3974 seconds + 5.41 % in 3985 seconds + 5.41 % in 3995 seconds + 5.43 % in 4005 seconds + 5.44 % in 4015 seconds + 5.45 % in 4026 seconds + 5.46 % in 4036 seconds + 5.47 % in 4048 seconds + 5.48 % in 4058 seconds + 5.49 % in 4068 seconds + 5.50 % in 4078 seconds + 5.51 % in 4088 seconds + 5.52 % in 4098 seconds + 5.54 % in 4108 seconds + 5.55 % in 4118 seconds + 5.57 % in 4128 seconds + 5.58 % in 4138 seconds + 5.60 % in 4148 seconds + 5.61 % in 4159 seconds + 5.62 % in 4169 seconds + 5.63 % in 4179 seconds + 5.65 % in 4189 seconds + 5.67 % in 4200 seconds + 5.69 % in 4210 seconds + 5.69 % in 4222 seconds + 5.70 % in 4232 seconds + 5.71 % in 4242 seconds + 5.72 % in 4253 seconds + 5.74 % in 4263 seconds + 5.75 % in 4273 seconds + 5.76 % in 4283 seconds + 5.78 % in 4293 seconds + 5.79 % in 4303 seconds + 5.81 % in 4313 seconds + 5.83 % in 4323 seconds + 5.84 % in 4333 seconds + 5.86 % in 4343 seconds + 5.87 % in 4353 seconds + 5.88 % in 4363 seconds + 5.89 % in 4374 seconds + 5.91 % in 4384 seconds + 5.92 % in 4394 seconds + 5.94 % in 4404 seconds + 5.95 % in 4414 seconds + 5.96 % in 4424 seconds + 5.99 % in 4434 seconds + 6.01 % in 4444 seconds + 6.02 % in 4454 seconds + 6.03 % in 4464 seconds + 6.04 % in 4474 seconds + 6.05 % in 4484 seconds + 6.06 % in 4494 seconds + 6.08 % in 4504 seconds + 6.09 % in 4514 seconds + 6.11 % in 4525 seconds + 6.13 % in 4535 seconds + 6.15 % in 4545 seconds + 6.16 % in 4555 seconds + 6.18 % in 4566 seconds + 6.19 % in 4576 seconds + 6.19 % in 4586 seconds + 6.20 % in 4596 seconds + 6.22 % in 4606 seconds + 6.22 % in 4616 seconds + 6.24 % in 4627 seconds + 6.25 % in 4637 seconds + 6.27 % in 4647 seconds + 6.28 % in 4657 seconds + 6.29 % in 4667 seconds + 6.30 % in 4677 seconds + 6.32 % in 4687 seconds + 6.34 % in 4697 seconds + 6.35 % in 4708 seconds + 6.35 % in 4718 seconds + 6.36 % in 4728 seconds + 6.38 % in 4738 seconds + 6.39 % in 4748 seconds + 6.39 % in 4758 seconds + 6.40 % in 4768 seconds + 6.42 % in 4778 seconds + 6.44 % in 4788 seconds + 6.45 % in 4798 seconds + 6.47 % in 4808 seconds + 6.49 % in 4818 seconds + 6.50 % in 4828 seconds + 6.53 % in 4838 seconds + 6.54 % in 4848 seconds + 6.54 % in 4859 seconds + 6.55 % in 4869 seconds + 6.56 % in 4879 seconds + 6.57 % in 4889 seconds + 6.59 % in 4899 seconds + 6.60 % in 4909 seconds + 6.61 % in 4919 seconds + 6.62 % in 4930 seconds + 6.63 % in 4940 seconds + 6.64 % in 4950 seconds + 6.65 % in 4961 seconds + 6.66 % in 4971 seconds + 6.68 % in 4981 seconds + 6.69 % in 4991 seconds + 6.70 % in 5001 seconds + 6.72 % in 5012 seconds + 6.73 % in 5022 seconds + 6.75 % in 5032 seconds + 6.77 % in 5042 seconds + 6.79 % in 5052 seconds + 6.80 % in 5063 seconds + 6.81 % in 5073 seconds + 6.82 % in 5083 seconds + 6.84 % in 5093 seconds + 6.85 % in 5103 seconds + 6.87 % in 5113 seconds + 6.89 % in 5123 seconds + 6.90 % in 5133 seconds + 6.91 % in 5143 seconds + 6.93 % in 5154 seconds + 6.94 % in 5164 seconds + 6.96 % in 5174 seconds + 6.97 % in 5185 seconds + 6.98 % in 5195 seconds + 6.99 % in 5205 seconds + 7.01 % in 5216 seconds + 7.02 % in 5226 seconds + 7.03 % in 5236 seconds + 7.04 % in 5246 seconds + 7.05 % in 5257 seconds + 7.06 % in 5267 seconds + 7.07 % in 5277 seconds + 7.09 % in 5288 seconds + 7.10 % in 5298 seconds + 7.12 % in 5308 seconds + 7.13 % in 5318 seconds + 7.14 % in 5328 seconds + 7.15 % in 5338 seconds + 7.18 % in 5348 seconds + 7.19 % in 5358 seconds + 7.20 % in 5368 seconds + 7.21 % in 5378 seconds + 7.23 % in 5388 seconds + 7.24 % in 5399 seconds + 7.26 % in 5411 seconds + 7.27 % in 5421 seconds + 7.29 % in 5431 seconds + 7.29 % in 5441 seconds + 7.31 % in 5451 seconds + 7.32 % in 5461 seconds + 7.33 % in 5471 seconds + 7.34 % in 5482 seconds + 7.35 % in 5492 seconds + 7.37 % in 5502 seconds + 7.38 % in 5512 seconds + 7.39 % in 5522 seconds + 7.41 % in 5532 seconds + 7.42 % in 5542 seconds + 7.44 % in 5552 seconds + 7.45 % in 5562 seconds + 7.47 % in 5572 seconds + 7.47 % in 5582 seconds + 7.49 % in 5592 seconds + 7.50 % in 5602 seconds + 7.51 % in 5612 seconds + 7.52 % in 5622 seconds + 7.53 % in 5633 seconds + 7.54 % in 5643 seconds + 7.55 % in 5654 seconds + 7.56 % in 5664 seconds + 7.58 % in 5674 seconds + 7.59 % in 5685 seconds + 7.60 % in 5695 seconds + 7.61 % in 5705 seconds + 7.62 % in 5715 seconds + 7.64 % in 5725 seconds + 7.65 % in 5735 seconds + 7.66 % in 5745 seconds + 7.67 % in 5756 seconds + 7.68 % in 5766 seconds + 7.69 % in 5776 seconds + 7.70 % in 5786 seconds + 7.72 % in 5796 seconds + 7.73 % in 5806 seconds + 7.75 % in 5816 seconds + 7.77 % in 5826 seconds + 7.78 % in 5836 seconds + 7.79 % in 5846 seconds + 7.80 % in 5856 seconds + 7.82 % in 5866 seconds + 7.84 % in 5876 seconds + 7.84 % in 5886 seconds + 7.86 % in 5896 seconds + 7.86 % in 5907 seconds + 7.86 % in 5918 seconds + 7.87 % in 5928 seconds + 7.88 % in 5938 seconds + 7.89 % in 5948 seconds + 7.90 % in 5958 seconds + 7.91 % in 5970 seconds + 7.92 % in 5980 seconds + 7.93 % in 5990 seconds + 7.94 % in 6000 seconds + 7.96 % in 6010 seconds + 7.97 % in 6020 seconds + 7.99 % in 6030 seconds + 8.00 % in 6040 seconds + 8.01 % in 6050 seconds + 8.02 % in 6060 seconds + 8.03 % in 6070 seconds + 8.05 % in 6080 seconds + 8.07 % in 6090 seconds + 8.08 % in 6100 seconds + 8.11 % in 6110 seconds + 8.12 % in 6122 seconds + 8.12 % in 6138 seconds + 8.13 % in 6148 seconds + 8.15 % in 6160 seconds + 8.16 % in 6170 seconds + 8.17 % in 6180 seconds + 8.19 % in 6190 seconds + 8.21 % in 6200 seconds + 8.22 % in 6210 seconds + 8.23 % in 6220 seconds + 8.26 % in 6230 seconds + 8.27 % in 6240 seconds + 8.28 % in 6251 seconds + 8.29 % in 6261 seconds + 8.30 % in 6271 seconds + 8.31 % in 6281 seconds + 8.32 % in 6291 seconds + 8.33 % in 6301 seconds + 8.34 % in 6311 seconds + 8.35 % in 6322 seconds + 8.36 % in 6332 seconds + 8.37 % in 6342 seconds + 8.39 % in 6352 seconds + 8.40 % in 6362 seconds + 8.42 % in 6372 seconds + 8.44 % in 6382 seconds + 8.45 % in 6392 seconds + 8.46 % in 6403 seconds + 8.47 % in 6413 seconds + 8.49 % in 6423 seconds + 8.50 % in 6433 seconds + 8.51 % in 6443 seconds + 8.52 % in 6454 seconds + 8.52 % in 6464 seconds + 8.54 % in 6474 seconds + 8.55 % in 6484 seconds + 8.57 % in 6494 seconds + 8.58 % in 6505 seconds + 8.58 % in 6515 seconds + 8.59 % in 6525 seconds + 8.61 % in 6536 seconds + 8.62 % in 6546 seconds + 8.64 % in 6556 seconds + 8.65 % in 6566 seconds + 8.67 % in 6576 seconds + 8.69 % in 6586 seconds + 8.70 % in 6596 seconds + 8.71 % in 6606 seconds + 8.72 % in 6616 seconds + 8.74 % in 6626 seconds + 8.75 % in 6636 seconds + 8.76 % in 6646 seconds + 8.77 % in 6656 seconds + 8.79 % in 6666 seconds + 8.81 % in 6677 seconds + 8.82 % in 6687 seconds + 8.83 % in 6697 seconds + 8.84 % in 6707 seconds + 8.86 % in 6717 seconds + 8.87 % in 6728 seconds + 8.88 % in 6738 seconds + 8.89 % in 6748 seconds + 8.90 % in 6758 seconds + 8.92 % in 6769 seconds + 8.94 % in 6779 seconds + 8.95 % in 6789 seconds + 8.97 % in 6799 seconds + 8.98 % in 6809 seconds + 8.99 % in 6819 seconds + 9.00 % in 6829 seconds + 9.02 % in 6839 seconds + 9.03 % in 6849 seconds + 9.05 % in 6860 seconds + 9.06 % in 6870 seconds + 9.06 % in 6881 seconds + 9.08 % in 6891 seconds + 9.09 % in 6901 seconds + 9.11 % in 6912 seconds + 9.13 % in 6922 seconds + 9.15 % in 6932 seconds + 9.16 % in 6942 seconds + 9.17 % in 6953 seconds + 9.18 % in 6964 seconds + 9.18 % in 6974 seconds + 9.20 % in 6984 seconds + 9.21 % in 6996 seconds + 9.22 % in 7006 seconds + 9.24 % in 7016 seconds + 9.25 % in 7026 seconds + 9.27 % in 7036 seconds + 9.28 % in 7046 seconds + 9.29 % in 7056 seconds + 9.31 % in 7066 seconds + 9.33 % in 7076 seconds + 9.33 % in 7088 seconds + 9.34 % in 7098 seconds + 9.36 % in 7108 seconds + 9.37 % in 7118 seconds + 9.38 % in 7128 seconds + 9.39 % in 7138 seconds + 9.40 % in 7148 seconds + 9.42 % in 7158 seconds + 9.44 % in 7168 seconds + 9.45 % in 7178 seconds + 9.46 % in 7188 seconds + 9.47 % in 7198 seconds + 9.49 % in 7208 seconds + 9.50 % in 7218 seconds + 9.52 % in 7230 seconds + 9.53 % in 7240 seconds + 9.54 % in 7250 seconds + 9.56 % in 7260 seconds + 9.57 % in 7270 seconds + 9.58 % in 7280 seconds + 9.59 % in 7290 seconds + 9.61 % 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seconds +10.45 % in 21475 seconds +10.45 % in 21485 seconds +10.46 % in 21495 seconds +10.47 % in 21505 seconds +10.47 % in 21515 seconds +10.48 % in 21525 seconds +10.48 % in 21535 seconds +10.49 % in 21545 seconds +10.49 % in 21555 seconds +10.50 % in 21565 seconds +10.50 % in 21575 seconds +10.50 % in 21585 seconds +10.50 % in 21595 seconds +10.51 % in 21605 seconds +10.51 % in 21615 seconds +10.52 % in 21625 seconds +10.52 % in 21635 seconds +10.52 % in 21645 seconds +10.52 % in 21655 seconds +10.53 % in 21666 seconds +10.54 % in 21676 seconds +10.54 % in 21686 seconds +10.54 % in 21697 seconds +10.55 % in 21707 seconds +10.55 % in 21717 seconds +10.56 % in 21727 seconds +10.56 % in 21737 seconds +10.57 % in 21747 seconds +10.57 % in 21757 seconds +10.58 % in 21767 seconds +10.58 % in 21777 seconds +10.58 % in 21787 seconds +10.59 % in 21797 seconds +10.59 % in 21809 seconds +10.59 % in 21819 seconds +10.59 % in 21829 seconds +10.60 % in 21840 seconds +10.60 % in 21850 seconds +10.60 % in 21860 seconds +10.61 % in 21870 seconds +10.61 % in 21914 seconds +10.63 % in 21929 seconds +10.63 % in 21949 seconds +10.63 % in 21978 seconds + + unset COMMAND ++ qp run save_natorb ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' pyrimidine +++ qp_run save_natorb pyrimidine ++ unset COMMAND ++ qp set determinants n_det_max 1e8 ++ case $1 in ++ ezfio set determinants n_det_max 1e8 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e8 ++ _require_ezfio_file ++ [[ -z pyrimidine ]] ++ [[ ! -d pyrimidine ]] ++ _require_first_argument determinants n_det_max 1e8 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e8 ++ [[ -z n_det_max ]] ++ [[ -z 1e8 ]] ++ echo 1e8 ++ _ezfio_py set determinants n_det_max ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max ++ return 0 ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' pyrimidine +++ qp_run fci pyrimidine + 0.02 % in 1 seconds + 50.00 % in 1 seconds + 16.67 % in 0 seconds + 9.09 % in 1 seconds + 4.76 % in 0 seconds + 2.44 % in 0 seconds + 1.23 % in 0 seconds + 0.62 % in 0 seconds + 0.31 % in 0 seconds + 0.16 % in 0 seconds + 0.08 % in 1 seconds + 0.04 % in 0 seconds + 0.02 % in 0 seconds +20.09 % in 10 seconds + 0.01 % in 1 seconds +11.29 % in 11 seconds + 0.00 % in 0 seconds + 4.73 % in 10 seconds + 0.00 % in 1 seconds + 2.28 % in 11 seconds + 5.03 % in 21 seconds + 7.70 % in 31 seconds +10.47 % in 41 seconds + 0.00 % in 0 seconds + 0.92 % in 10 seconds + 2.18 % in 20 seconds + 3.50 % in 30 seconds + 4.79 % in 40 seconds + 6.06 % in 50 seconds + 7.36 % in 60 seconds + 8.62 % in 70 seconds + 9.94 % in 80 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 0.00 % in 1 seconds + 0.35 % in 11 seconds + 0.94 % in 21 seconds + 1.61 % in 31 seconds + 2.30 % in 41 seconds + 2.87 % in 51 seconds + 3.44 % in 61 seconds + 4.07 % in 71 seconds + 4.68 % in 81 seconds + 5.25 % in 91 seconds + 5.84 % in 101 seconds + 6.49 % in 111 seconds + 6.99 % in 121 seconds + 7.63 % in 131 seconds + 8.23 % in 141 seconds + 8.72 % in 151 seconds + 9.28 % in 161 seconds + 9.83 % in 171 seconds +10.21 % in 181 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 0.00 % in 2 seconds + 0.13 % in 12 seconds + 0.35 % in 22 seconds + 0.68 % in 32 seconds + 1.01 % in 42 seconds + 1.35 % in 52 seconds + 1.60 % in 62 seconds + 2.00 % in 72 seconds + 2.24 % in 82 seconds + 2.56 % in 92 seconds + 2.85 % in 102 seconds + 3.14 % in 112 seconds + 3.52 % in 123 seconds + 3.81 % in 133 seconds + 4.04 % in 143 seconds + 4.27 % in 153 seconds + 4.59 % in 163 seconds + 4.93 % in 173 seconds + 5.22 % in 183 seconds + 5.49 % in 193 seconds + 5.73 % in 203 seconds + 5.96 % in 213 seconds + 6.25 % in 223 seconds + 6.57 % in 233 seconds + 6.83 % in 243 seconds + 7.08 % in 253 seconds + 7.36 % in 263 seconds + 7.59 % in 273 seconds + 7.84 % in 283 seconds + 8.08 % in 293 seconds + 8.29 % in 303 seconds + 8.56 % in 313 seconds + 8.84 % in 323 seconds + 9.07 % in 333 seconds + 9.30 % in 343 seconds + 9.58 % in 353 seconds + 9.80 % in 363 seconds +10.04 % in 373 seconds +10.27 % in 383 seconds +10.47 % in 393 seconds +10.70 % in 403 seconds +11.01 % in 413 seconds +11.19 % in 423 seconds +11.40 % in 433 seconds +11.65 % in 443 seconds +11.88 % in 453 seconds +12.05 % in 463 seconds +12.09 % in 477 seconds + 5.56 % in 2 seconds +50.00 % in 12 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 2 seconds +50.00 % in 12 seconds + 5.56 % in 2 seconds +55.56 % in 12 seconds + 5.56 % in 2 seconds +55.56 % in 12 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 0.00 % in 5 seconds + 0.02 % in 15 seconds + 0.12 % in 26 seconds + 0.26 % in 36 seconds + 0.45 % in 51 seconds + 0.64 % in 61 seconds + 0.85 % in 74 seconds + 1.02 % in 84 seconds + 1.18 % in 94 seconds + 1.37 % in 105 seconds + 1.55 % in 118 seconds + 1.77 % in 128 seconds + 1.92 % in 138 seconds + 2.05 % in 148 seconds + 2.21 % in 159 seconds + 2.35 % in 169 seconds + 2.50 % in 179 seconds + 2.71 % in 189 seconds + 2.87 % in 199 seconds + 3.00 % in 209 seconds + 3.11 % in 219 seconds + 3.27 % in 229 seconds + 3.48 % in 239 seconds + 3.61 % in 249 seconds + 3.73 % in 259 seconds + 3.84 % in 269 seconds + 3.99 % in 279 seconds + 4.12 % in 289 seconds + 4.22 % in 299 seconds + 4.43 % in 310 seconds + 4.59 % in 320 seconds + 4.76 % in 330 seconds + 4.90 % in 340 seconds + 5.05 % in 351 seconds + 5.18 % in 361 seconds + 5.35 % in 371 seconds + 5.49 % in 381 seconds + 5.60 % in 391 seconds + 5.69 % in 401 seconds + 5.87 % in 411 seconds + 6.03 % in 421 seconds + 6.19 % in 431 seconds + 6.33 % in 442 seconds + 6.46 % in 452 seconds + 6.59 % in 462 seconds + 6.71 % in 472 seconds + 6.88 % in 482 seconds + 7.00 % in 493 seconds + 7.11 % in 503 seconds + 7.20 % in 513 seconds + 7.36 % in 523 seconds + 7.47 % in 533 seconds + 7.58 % in 544 seconds + 7.72 % in 554 seconds + 7.83 % in 564 seconds + 7.94 % in 574 seconds + 8.03 % in 584 seconds + 8.18 % in 594 seconds + 8.27 % in 604 seconds + 8.43 % in 614 seconds + 8.54 % in 624 seconds + 8.68 % in 634 seconds + 8.79 % in 644 seconds + 8.91 % in 654 seconds + 9.05 % in 664 seconds + 9.16 % in 674 seconds + 9.24 % in 684 seconds + 9.34 % in 694 seconds + 9.45 % in 704 seconds + 9.56 % in 714 seconds + 9.70 % in 724 seconds + 9.80 % in 734 seconds + 9.89 % in 744 seconds +10.03 % in 754 seconds +10.15 % in 764 seconds +10.27 % in 774 seconds +10.35 % in 784 seconds +10.47 % in 795 seconds +10.54 % in 805 seconds +10.63 % in 815 seconds +10.79 % in 825 seconds +10.90 % in 835 seconds +11.00 % in 845 seconds +11.16 % in 855 seconds +11.27 % in 865 seconds +11.39 % in 875 seconds +11.49 % in 886 seconds +11.56 % in 896 seconds +11.66 % in 906 seconds +11.78 % in 916 seconds +11.88 % in 926 seconds +11.94 % in 936 seconds +11.98 % in 946 seconds +12.00 % in 962 seconds +12.00 % in 975 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +41.18 % in 24 seconds +73.53 % in 34 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +41.18 % in 24 seconds +73.53 % in 34 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +41.18 % in 24 seconds +73.53 % in 34 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +41.18 % in 24 seconds +73.53 % in 34 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +41.18 % in 24 seconds +73.53 % in 34 seconds + 2.94 % in 3 seconds +11.76 % in 14 seconds +41.18 % in 24 seconds +73.53 % in 34 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +41.18 % in 24 seconds +73.53 % in 34 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +38.24 % in 24 seconds +73.53 % in 34 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +41.18 % in 24 seconds +73.53 % in 34 seconds + 2.94 % in 2 seconds +11.76 % in 14 seconds +41.18 % in 24 seconds +73.53 % in 34 seconds + 2.94 % in 2 seconds +11.76 % in 13 seconds +38.24 % in 23 seconds +70.59 % in 33 seconds + 0.00 % in 9 seconds + 0.01 % in 20 seconds + 0.03 % in 30 seconds + 0.06 % in 40 seconds + 0.13 % in 51 seconds + 0.26 % in 70 seconds + 0.38 % in 80 seconds + 0.50 % in 105 seconds + 0.67 % in 115 seconds + 0.77 % in 128 seconds + 0.79 % in 138 seconds + 0.90 % in 148 seconds + 1.06 % in 158 seconds + 1.09 % in 168 seconds + 1.12 % in 178 seconds + 1.32 % in 188 seconds + 1.36 % in 201 seconds + 1.39 % in 211 seconds 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9.66 % in 1468 seconds + 9.72 % in 1478 seconds + 9.78 % in 1490 seconds + 9.83 % in 1500 seconds + 9.86 % in 1510 seconds + 9.89 % in 1520 seconds + 9.94 % in 1530 seconds + 9.99 % in 1540 seconds +10.05 % in 1551 seconds +10.12 % in 1561 seconds +10.19 % in 1571 seconds +10.24 % in 1581 seconds +10.30 % in 1591 seconds +10.36 % in 1601 seconds +10.42 % in 1611 seconds +10.49 % in 1621 seconds +10.54 % in 1632 seconds +10.58 % in 1642 seconds +10.61 % in 1653 seconds +10.66 % in 1663 seconds +10.72 % in 1673 seconds +10.77 % in 1684 seconds +10.83 % in 1694 seconds +10.87 % in 1704 seconds +10.94 % in 1714 seconds +11.00 % in 1724 seconds +11.02 % in 1734 seconds +11.07 % in 1744 seconds +11.11 % in 1754 seconds +11.16 % in 1764 seconds +11.19 % in 1774 seconds +11.26 % in 1784 seconds +11.31 % in 1795 seconds +11.34 % in 1809 seconds +11.35 % in 1824 seconds +11.39 % in 1835 seconds +11.41 % in 1847 seconds +11.43 % in 1870 seconds + 1.49 % in 3 seconds + 5.97 % in 18 seconds +10.45 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seconds +95.49 % in 223 seconds + 0.75 % in 6 seconds + 2.26 % in 16 seconds + 3.76 % in 29 seconds + 4.51 % in 40 seconds + 5.26 % in 51 seconds + 6.02 % in 61 seconds + 9.02 % in 72 seconds +12.03 % in 82 seconds +15.04 % in 92 seconds +18.80 % in 103 seconds +24.06 % in 114 seconds +30.08 % in 124 seconds +36.09 % in 134 seconds +42.86 % in 144 seconds +48.87 % in 154 seconds +56.39 % in 165 seconds +62.41 % in 175 seconds +69.92 % in 186 seconds +77.44 % in 196 seconds +84.21 % in 206 seconds +90.23 % in 217 seconds +96.24 % in 227 seconds + 0.75 % in 5 seconds + 3.01 % in 17 seconds + 3.76 % in 27 seconds + 4.51 % in 37 seconds + 5.26 % in 47 seconds + 6.02 % in 57 seconds + 9.02 % in 68 seconds +12.03 % in 78 seconds +15.04 % in 88 seconds +18.80 % in 99 seconds +24.06 % in 110 seconds +30.08 % in 120 seconds +36.09 % in 130 seconds +43.61 % in 140 seconds +49.62 % in 151 seconds +57.14 % in 161 seconds +63.16 % in 171 seconds +69.92 % in 181 seconds +77.44 % in 192 seconds 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