Program PWSCF v.6.8 starts on 1May2023 at 14:37: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 1 processor cores Number of MPI processes: 1 Threads/MPI process: 1 MPI processes distributed on 1 nodes 222735 MiB available memory on the printing compute node when the environment starts Reading input from RVCBTp_smaller.scf.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 4 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 167241 167241 41797 22153575 22153575 2769331 Using Slab Decomposition bravais-lattice index = 12 lattice parameter (alat) = 82.1959 a.u. unit-cell volume = 192059.4359 (a.u.)^3 number of atoms/cell = 762 number of atomic types = 5 number of electrons = 2514.00 number of Kohn-Sham states= 1257 kinetic-energy cutoff = 90.0000 Ry charge density cutoff = 360.0000 Ry scf convergence threshold = 1.0E-10 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) celldm(1)= 82.195905 celldm(2)= 0.997814 celldm(3)= 0.400226 celldm(4)= -0.500000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.498907 0.864132 0.000000 ) a(3) = ( 0.000000 0.000000 0.400226 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.157231 0.000000 ) b(3) = ( 0.000000 0.000000 2.498590 ) PseudoPot. # 1 for C read from file: pseudo/C.pbe-tm-new-gipaw-dc.UPF MD5 check sum: c9fa938d11269a3b0a4c160d8754c0f1 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1441 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for N read from file: pseudo/N.pbe-tm-new-gipaw-dc.UPF MD5 check sum: 9e1e244b5be3554aada01acffa4176ee Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1457 points, 1 beta functions with: l(1) = 0 PseudoPot. # 3 for O read from file: pseudo/O.pbe-tm-new-gipaw-dc.UPF MD5 check sum: cd70c9dcf1f7d755502eb127a1501eea Pseudo is Norm-conserving, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1469 points, 1 beta functions with: l(1) = 0 PseudoPot. # 4 for H read from file: pseudo/H.pbe-tm-new-gipaw-dc.UPF MD5 check sum: 0e5abdcbf773fd5bd1c97111569d22ab Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1261 points, 0 beta functions with: PseudoPot. # 5 for Cl read from file: pseudo/Cl.pbe-tm-gipaw.UPF MD5 check sum: 6263502ce953d769893a136fffc16e2a Pseudo is Norm-conserving, Zval = 7.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1157 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) N 5.00 14.00674 N ( 1.00) O 6.00 15.99940 O ( 1.00) H 1.00 1.00794 H ( 1.00) Cl 7.00 35.45270 Cl( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.4902889 0.0307112 0.2743387 ) 2 C tau( 2) = ( -0.0115948 0.6045114 0.2727538 ) 3 C tau( 3) = ( -0.0426249 0.6518831 0.2807944 ) 4 C tau( 4) = ( -0.0394058 0.6195646 0.2791855 ) 5 N tau( 5) = ( -0.0197200 0.6715507 0.2742907 ) 6 C tau( 6) = ( -0.0224508 0.7025039 0.2719254 ) 7 C tau( 7) = ( -0.0476571 0.7212210 0.2759196 ) 8 C tau( 8) = ( -0.0447263 0.7534876 0.2770523 ) 9 C tau( 9) = ( -0.0169663 0.7692494 0.2715692 ) 10 C tau( 10) = ( 0.0079794 0.7500484 0.2683674 ) 11 C tau( 11) = ( 0.0044792 0.7182829 0.2684835 ) 12 N tau( 12) = ( -0.0135467 0.8005309 0.2712010 ) 13 O tau( 13) = ( 0.0147958 0.6208089 0.2702765 ) 14 H tau( 14) = ( -0.0636534 0.6609392 0.2858973 ) 15 H tau( 15) = ( -0.0680202 0.7108687 0.2799539 ) 16 H tau( 16) = ( -0.0633209 0.7656027 0.2839042 ) 17 H tau( 17) = ( 0.0294007 0.7590181 0.2692759 ) 18 H tau( 18) = ( 0.0223720 0.7047161 0.2705606 ) 19 C tau( 19) = ( -0.0381948 0.8178654 0.2725898 ) 20 C tau( 20) = ( 0.0127624 0.8156532 0.2695601 ) 21 C tau( 21) = ( 0.0151513 0.8463990 0.2718373 ) 22 C tau( 22) = ( -0.0365758 0.8486284 0.2727458 ) 23 C tau( 23) = ( -0.0098767 0.8637680 0.2731701 ) 24 H tau( 24) = ( 0.0360132 0.8557834 0.2731621 ) 25 H tau( 25) = ( -0.0562719 0.8596375 0.2733462 ) 26 H tau( 26) = ( -0.0583674 0.8079451 0.2737784 ) 27 H tau( 27) = ( 0.0319278 0.8041084 0.2686836 ) 28 H tau( 28) = ( 0.0007686 0.6625292 0.2716412 ) 29 C tau( 29) = ( -0.0933407 0.5524562 0.2743788 ) 30 N tau( 30) = ( -0.1216945 0.5652626 0.2736143 ) 31 C tau( 31) = ( -0.1482532 0.5505378 0.2664383 ) 32 C tau( 32) = ( -0.1511532 0.5189106 0.2627642 ) 33 C tau( 33) = ( -0.1791896 0.5059141 0.2541113 ) 34 C tau( 34) = ( -0.2057672 0.5236461 0.2491445 ) 35 C tau( 35) = ( -0.2023168 0.5555671 0.2528066 ) 36 C tau( 36) = ( -0.1743504 0.5685117 0.2615675 ) 37 H tau( 37) = ( -0.0913998 0.5294530 0.2703405 ) 38 H tau( 38) = ( -0.1329011 0.5047216 0.2668345 ) 39 H tau( 39) = ( -0.1800691 0.4826690 0.2522463 ) 40 H tau( 40) = ( -0.2204486 0.5699289 0.2492446 ) 41 H tau( 41) = ( -0.1729210 0.5917742 0.2641170 ) 42 C tau( 42) = ( -0.0659685 0.6016598 0.2828876 ) 43 C tau( 43) = ( -0.0661685 0.5700326 0.2768922 ) 44 N tau( 44) = ( -0.2334642 0.5102348 0.2428330 ) 45 H tau( 45) = ( -0.1232065 0.5874189 0.2765840 ) 46 O tau( 46) = ( -0.0912508 0.6155896 0.2942660 ) 47 C tau( 47) = ( -0.2356121 0.4802494 0.2384785 ) 48 C tau( 48) = ( -0.2594543 0.5259447 0.2424247 ) 49 C tau( 49) = ( -0.2868918 0.5120840 0.2398553 ) 50 C tau( 50) = ( -0.2628301 0.4660777 0.2354968 ) 51 H tau( 51) = ( -0.2168583 0.4674430 0.2374860 ) 52 H tau( 52) = ( -0.2590356 0.5486367 0.2445299 ) 53 C tau( 53) = ( 0.0188671 0.5586779 0.2638528 ) 54 N tau( 54) = ( 0.0225291 0.5286062 0.2574572 ) 55 C tau( 55) = ( 0.0495303 0.5137777 0.2527626 ) 56 C tau( 56) = ( 0.0783253 0.5256336 0.2606110 ) 57 C tau( 57) = ( 0.1050530 0.5080226 0.2568729 ) 58 C tau( 58) = ( 0.1043046 0.4776916 0.2457466 ) 59 C tau( 59) = ( 0.0751707 0.4666653 0.2368376 ) 60 C tau( 60) = ( 0.0486932 0.4844664 0.2398113 ) 61 H tau( 61) = ( 0.0379147 0.5725559 0.2631444 ) 62 H tau( 62) = ( 0.0798423 0.5469776 0.2701124 ) 63 H tau( 63) = ( 0.1254251 0.5175280 0.2634286 ) 64 H tau( 64) = ( 0.0731637 0.4453385 0.2273202 ) 65 H tau( 65) = ( 0.0280927 0.4761534 0.2319909 ) 66 C tau( 66) = ( -0.0375870 0.5554115 0.2722456 ) 67 C tau( 67) = ( -0.0099956 0.5722966 0.2696681 ) 68 N tau( 68) = ( 0.1304225 0.4602016 0.2435374 ) 69 H tau( 69) = ( 0.0038237 0.5164565 0.2553240 ) 70 O tau( 70) = ( -0.0373262 0.5244065 0.2718053 ) 71 C tau( 71) = ( 0.1580382 0.4725759 0.2456546 ) 72 C tau( 72) = ( 0.1294044 0.4301298 0.2389188 ) 73 C tau( 73) = ( 0.1550029 0.4131237 0.2358490 ) 74 C tau( 74) = ( 0.1837374 0.4561574 0.2423807 ) 75 C tau( 75) = ( 0.1832788 0.4257055 0.2372098 ) 76 H tau( 76) = ( 0.1526547 0.3908637 0.2325072 ) 77 H tau( 77) = ( 0.2036313 0.4671492 0.2438296 ) 78 H tau( 78) = ( 0.1601566 0.4950260 0.2492246 ) 79 H tau( 79) = ( 0.1093010 0.4195010 0.2380223 ) 80 C tau( 80) = ( 0.2093578 0.4090796 0.2339440 ) 81 C tau( 81) = ( 0.6831011 0.4669936 0.2337038 ) 82 C tau( 82) = ( 0.4609509 0.3325003 0.2357970 ) 83 C tau( 83) = ( 0.5175436 0.3346952 0.2336878 ) 84 C tau( 84) = ( 0.4898127 0.3181557 0.2366455 ) 85 N tau( 85) = ( 0.5194328 0.3656138 0.2362853 ) 86 C tau( 86) = ( 0.5455343 0.3825853 0.2353047 ) 87 C tau( 87) = ( 0.5745483 0.3699517 0.2321750 ) 88 C tau( 88) = ( 0.6008012 0.3880812 0.2323671 ) 89 C tau( 89) = ( 0.5998818 0.4201577 0.2338239 ) 90 C tau( 90) = ( 0.5703680 0.4329296 0.2373219 ) 91 C tau( 91) = ( 0.5438647 0.4145409 0.2376220 ) 92 N tau( 92) = ( 0.6269022 0.4362997 0.2318268 ) 93 O tau( 93) = ( 0.4591797 0.3631769 0.2306781 ) 94 H tau( 94) = ( 0.5370482 0.3224591 0.2296856 ) 95 H tau( 95) = ( 0.5769392 0.3470004 0.2296295 ) 96 H tau( 96) = ( 0.6212575 0.3772450 0.2310103 ) 97 H tau( 97) = ( 0.5678373 0.4561229 0.2392710 ) 98 H tau( 98) = ( 0.5226573 0.4244611 0.2390989 ) 99 C tau( 99) = ( 0.6534748 0.4225255 0.2279806 ) 100 C tau( 100) = ( 0.6288302 0.4663196 0.2340400 ) 101 C tau( 101) = ( 0.6559493 0.4813901 0.2350646 ) 102 C tau( 102) = ( 0.6808027 0.4366454 0.2297816 ) 103 H tau( 103) = ( 0.6558277 0.5038056 0.2376981 ) 104 H tau( 104) = ( 0.6997170 0.4242192 0.2286970 ) 105 H tau( 105) = ( 0.6531869 0.4004383 0.2244346 ) 106 H tau( 106) = ( 0.6095950 0.4779508 0.2356729 ) 107 H tau( 107) = ( 0.5004168 0.3767265 0.2397152 ) 108 C tau( 108) = ( 0.4641494 0.2365126 0.2478438 ) 109 N tau( 109) = ( 0.4899375 0.2192473 0.2506334 ) 110 C tau( 110) = ( 0.4902393 0.1890718 0.2577534 ) 111 C tau( 111) = ( 0.4633187 0.1727570 0.2639409 ) 112 C tau( 112) = ( 0.4639686 0.1411472 0.2690398 ) 113 C tau( 113) = ( 0.4915777 0.1245731 0.2692239 ) 114 C tau( 114) = ( 0.5187692 0.1415965 0.2648134 ) 115 C tau( 115) = ( 0.5180892 0.1731546 0.2590621 ) 116 H tau( 116) = ( 0.4433857 0.2257110 0.2501291 ) 117 H tau( 117) = ( 0.4427026 0.1837315 0.2645933 ) 118 H tau( 118) = ( 0.4434350 0.1303282 0.2724457 ) 119 H tau( 119) = ( 0.5395356 0.1308467 0.2650375 ) 120 H tau( 120) = ( 0.5383635 0.1844920 0.2553961 ) 121 C tau( 121) = ( 0.4910221 0.2860619 0.2401275 ) 122 C tau( 122) = ( 0.4640498 0.2684163 0.2425808 ) 123 N tau( 123) = ( 0.4915882 0.0933780 0.2726498 ) 124 H tau( 124) = ( 0.5095502 0.2293058 0.2470754 ) 125 O tau( 125) = ( 0.5188345 0.2721840 0.2415883 ) 126 C tau( 126) = ( 0.4654888 0.0780310 0.2743107 ) 127 C tau( 127) = ( 0.5173378 0.0772533 0.2734943 ) 128 C tau( 128) = ( 0.5168887 0.0464038 0.2742107 ) 129 C tau( 129) = ( 0.4644900 0.0473717 0.2751272 ) 130 H tau( 130) = ( 0.5367350 0.0355849 0.2743427 ) 131 H tau( 131) = ( 0.4440773 0.0373477 0.2759316 ) 132 H tau( 132) = ( 0.4454825 0.0888845 0.2743788 ) 133 H tau( 133) = ( 0.5375808 0.0875365 0.2731901 ) 134 C tau( 134) = ( 0.4056502 0.3319818 0.2339040 ) 135 N tau( 135) = ( 0.3778232 0.3185532 0.2306821 ) 136 C tau( 136) = ( 0.3509724 0.3336755 0.2270321 ) 137 C tau( 137) = ( 0.3482327 0.3655101 0.2272162 ) 138 C tau( 138) = ( 0.3193301 0.3793016 0.2278365 ) 139 C tau( 139) = ( 0.2918185 0.3622437 0.2268440 ) 140 C tau( 140) = ( 0.2950582 0.3303745 0.2234941 ) 141 C tau( 141) = ( 0.3241505 0.3164275 0.2233420 ) 142 H tau( 142) = ( 0.4066199 0.3554170 0.2331635 ) 143 H tau( 143) = ( 0.3672898 0.3790942 0.2272122 ) 144 H tau( 144) = ( 0.3188496 0.4025813 0.2290932 ) 145 H tau( 145) = ( 0.2762307 0.3165657 0.2215130 ) 146 H tau( 146) = ( 0.3257312 0.2932860 0.2206485 ) 147 C tau( 147) = ( 0.4355288 0.2834868 0.2398793 ) 148 C tau( 148) = ( 0.4335396 0.3156843 0.2369577 ) 149 N tau( 149) = ( 0.2640471 0.3769166 0.2286370 ) 150 H tau( 150) = ( 0.3770050 0.2962759 0.2316186 ) 151 O tau( 151) = ( 0.4099865 0.2658240 0.2392309 ) 152 C tau( 152) = ( 0.2632052 0.4070230 0.2327593 ) 153 C tau( 153) = ( 0.2369297 0.3631942 0.2266118 ) 154 C tau( 154) = ( 0.2102792 0.3785930 0.2294774 ) 155 C tau( 155) = ( 0.2368851 0.4227501 0.2351086 ) 156 H tau( 156) = ( 0.1908242 0.3667717 0.2282007 ) 157 H tau( 157) = ( 0.2385534 0.4451138 0.2379102 ) 158 H tau( 158) = ( 0.2824200 0.4187406 0.2344002 ) 159 H tau( 159) = ( 0.2358313 0.3407441 0.2231299 ) 160 C tau( 160) = ( 0.4799974 0.0611459 0.1906355 ) 161 C tau( 161) = ( -0.0145146 0.6362769 0.1669222 ) 162 C tau( 162) = ( -0.0417926 0.6852558 0.1788449 ) 163 C tau( 163) = ( -0.0412821 0.6540607 0.1698838 ) 164 N tau( 164) = ( -0.0170196 0.7034544 0.1830873 ) 165 C tau( 165) = ( -0.0185508 0.7341311 0.1884343 ) 166 C tau( 166) = ( -0.0461004 0.7502557 0.1921684 ) 167 C tau( 167) = ( -0.0463699 0.7822113 0.1951861 ) 168 C tau( 168) = ( -0.0191879 0.7996322 0.1934611 ) 169 C tau( 169) = ( 0.0083508 0.7827989 0.1910238 ) 170 C tau( 170) = ( 0.0087305 0.7509298 0.1891747 ) 171 N tau( 171) = ( -0.0192681 0.8310520 0.1936092 ) 172 O tau( 172) = ( 0.0122310 0.6485994 0.1758672 ) 173 H tau( 173) = ( -0.0629602 0.6950724 0.1814904 ) 174 H tau( 174) = ( -0.0665449 0.7387628 0.1923765 ) 175 H tau( 175) = ( -0.0670265 0.7928056 0.1982879 ) 176 H tau( 176) = ( 0.0287951 0.7940499 0.1900672 ) 177 H tau( 177) = ( 0.0292963 0.7397306 0.1874978 ) 178 C tau( 178) = ( -0.0451279 0.8469866 0.1935292 ) 179 C tau( 179) = ( 0.0065820 0.8469002 0.1929769 ) 180 H tau( 180) = ( -0.0652713 0.8363923 0.1938974 ) 181 H tau( 181) = ( 0.0266584 0.8362022 0.1932970 ) 182 H tau( 182) = ( 0.0032988 0.6942774 0.1809581 ) 183 C tau( 183) = ( -0.0979695 0.5929666 0.1484517 ) 184 N tau( 184) = ( -0.1259745 0.6047880 0.1544191 ) 185 C tau( 185) = ( -0.1520858 0.5879720 0.1553556 ) 186 C tau( 186) = ( -0.1523063 0.5559300 0.1539068 ) 187 C tau( 187) = ( -0.1797572 0.5394251 0.1556878 ) 188 C tau( 188) = ( -0.2083886 0.5540980 0.1592938 ) 189 C tau( 189) = ( -0.2075978 0.5863647 0.1604185 ) 190 C tau( 190) = ( -0.1801568 0.6029906 0.1586295 ) 191 H tau( 191) = ( -0.0965476 0.5707585 0.1410796 ) 192 H tau( 192) = ( -0.1320913 0.5441260 0.1521018 ) 193 H tau( 193) = ( -0.1784867 0.5161627 0.1540829 ) 194 H tau( 194) = ( -0.2274524 0.5985144 0.1626397 ) 195 H tau( 195) = ( -0.1807571 0.6264431 0.1595100 ) 196 C tau( 196) = ( -0.0692405 0.6395433 0.1634082 ) 197 C tau( 197) = ( -0.0703892 0.6089703 0.1531264 ) 198 N tau( 198) = ( -0.2354389 0.5380771 0.1610829 ) 199 H tau( 199) = ( -0.1272470 0.6265295 0.1594500 ) 200 O tau( 200) = ( -0.0952693 0.6563247 0.1662418 ) 201 C tau( 201) = ( -0.2363474 0.5077115 0.1615311 ) 202 C tau( 202) = ( -0.2623010 0.5522142 0.1621835 ) 203 C tau( 203) = ( -0.2891101 0.5371611 0.1625197 ) 204 C tau( 204) = ( -0.2629970 0.4921744 0.1621835 ) 205 C tau( 205) = ( -0.2904390 0.5063807 0.1625597 ) 206 H tau( 206) = ( -0.3083447 0.5493453 0.1623756 ) 207 H tau( 207) = ( -0.2619856 0.4696033 0.1624797 ) 208 H tau( 208) = ( -0.2170826 0.4956828 0.1614271 ) 209 H tau( 209) = ( -0.2629523 0.5749582 0.1623556 ) 210 C tau( 210) = ( 0.0130855 0.5889916 0.1569085 ) 211 N tau( 211) = ( 0.0145166 0.5582113 0.1534786 ) 212 C tau( 212) = ( 0.0401651 0.5412916 0.1579891 ) 213 C tau( 213) = ( 0.0686920 0.5545819 0.1635683 ) 214 C tau( 214) = ( 0.0950192 0.5365562 0.1661417 ) 215 C tau( 215) = ( 0.0940683 0.5042550 0.1639805 ) 216 C tau( 216) = ( 0.0647216 0.4911029 0.1610428 ) 217 C tau( 217) = ( 0.0383345 0.5091978 0.1577410 ) 218 H tau( 218) = ( 0.0328801 0.6005364 0.1623636 ) 219 H tau( 219) = ( 0.0707115 0.5778962 0.1651572 ) 220 H tau( 220) = ( 0.1153332 0.5476862 0.1691834 ) 221 H tau( 221) = ( 0.0621021 0.4677886 0.1610388 ) 222 H tau( 222) = ( 0.0174115 0.4988801 0.1552516 ) 223 C tau( 223) = ( -0.0429195 0.5929494 0.1479915 ) 224 C tau( 224) = ( -0.0145833 0.6057385 0.1566764 ) 225 N tau( 225) = ( 0.1206469 0.4873871 0.1634442 ) 226 H tau( 226) = ( -0.0044075 0.5470986 0.1488640 ) 227 O tau( 227) = ( -0.0441743 0.5654354 0.1335793 ) 228 C tau( 228) = ( 0.1477343 0.5011268 0.1659096 ) 229 C tau( 229) = ( 0.1210489 0.4573154 0.1592618 ) 230 C tau( 230) = ( 0.1473491 0.4416919 0.1560480 ) 231 C tau( 231) = ( 0.1742149 0.4858144 0.1628959 ) 232 C tau( 232) = ( 0.1749065 0.4554143 0.1576329 ) 233 H tau( 233) = ( 0.1460307 0.4192418 0.1525741 ) 234 H tau( 234) = ( 0.1934700 0.4977394 0.1644808 ) 235 H tau( 235) = ( 0.1488625 0.5234214 0.1698198 ) 236 H tau( 236) = ( 0.1014442 0.4457187 0.1579611 ) 237 C tau( 237) = ( 0.2017268 0.4398945 0.1549714 ) 238 C tau( 238) = ( 0.6827309 0.4905671 0.1626277 ) 239 C tau( 239) = ( 0.4564014 0.3644904 0.1543110 ) 240 C tau( 240) = ( 0.5136014 0.3645250 0.1570206 ) 241 C tau( 241) = ( 0.4848524 0.3495410 0.1564082 ) 242 N tau( 242) = ( 0.5174203 0.3952189 0.1542190 ) 243 C tau( 243) = ( 0.5449783 0.4094598 0.1551115 ) 244 C tau( 244) = ( 0.5728886 0.3939573 0.1581892 ) 245 C tau( 245) = ( 0.6006288 0.4098919 0.1585134 ) 246 C tau( 246) = ( 0.6015796 0.4421240 0.1575048 ) 247 C tau( 247) = ( 0.5733289 0.4573845 0.1542070 ) 248 C tau( 248) = ( 0.5454486 0.4413462 0.1527702 ) 249 N tau( 249) = ( 0.6286495 0.4578339 0.1598902 ) 250 O tau( 250) = ( 0.4558501 0.3950634 0.1535826 ) 251 H tau( 251) = ( 0.5328249 0.3515285 0.1601023 ) 252 H tau( 252) = ( 0.5732191 0.3706258 0.1603745 ) 253 H tau( 253) = ( 0.6205033 0.3976385 0.1604225 ) 254 H tau( 254) = ( 0.5726384 0.4806469 0.1524700 ) 255 H tau( 255) = ( 0.5254537 0.4532194 0.1501847 ) 256 C tau( 256) = ( 0.6556619 0.4439213 0.1596861 ) 257 C tau( 257) = ( 0.6290676 0.4879747 0.1631400 ) 258 C tau( 258) = ( 0.6551482 0.5042204 0.1644007 ) 259 C tau( 259) = ( 0.6820519 0.4597695 0.1609268 ) 260 H tau( 260) = ( 0.6535168 0.5267915 0.1669101 ) 261 H tau( 261) = ( 0.7014271 0.4480692 0.1604785 ) 262 H tau( 262) = ( 0.6569532 0.4212811 0.1585254 ) 263 H tau( 263) = ( 0.6094818 0.4991739 0.1651332 ) 264 H tau( 264) = ( 0.4991962 0.4078007 0.1514734 ) 265 C tau( 265) = ( 0.4557703 0.2688311 0.1632361 ) 266 N tau( 266) = ( 0.4805968 0.2502869 0.1633121 ) 267 C tau( 267) = ( 0.4795682 0.2197831 0.1686071 ) 268 C tau( 268) = ( 0.4522871 0.2031226 0.1718249 ) 269 C tau( 269) = ( 0.4527572 0.1716164 0.1782646 ) 270 C tau( 270) = ( 0.4805765 0.1552325 0.1808620 ) 271 C tau( 271) = ( 0.5076681 0.1722904 0.1770799 ) 272 C tau( 272) = ( 0.5072781 0.2039003 0.1712766 ) 273 H tau( 273) = ( 0.4347178 0.2590146 0.1664899 ) 274 H tau( 274) = ( 0.4315404 0.2136305 0.1690834 ) 275 H tau( 275) = ( 0.4321934 0.1607111 0.1805178 ) 276 H tau( 276) = ( 0.5286048 0.1617999 0.1785367 ) 277 H tau( 277) = ( 0.5274930 0.2156525 0.1693075 ) 278 C tau( 278) = ( 0.4842620 0.3175854 0.1589056 ) 279 C tau( 279) = ( 0.4566809 0.3009250 0.1595180 ) 280 N tau( 280) = ( 0.4806472 0.1242102 0.1858809 ) 281 H tau( 281) = ( 0.5006985 0.2595676 0.1596260 ) 282 O tau( 282) = ( 0.5111834 0.3028952 0.1626357 ) 283 C tau( 283) = ( 0.4547573 0.1085003 0.1886384 ) 284 C tau( 284) = ( 0.5064768 0.1081201 0.1871496 ) 285 C tau( 285) = ( 0.5063079 0.0773743 0.1894228 ) 286 C tau( 286) = ( 0.4541885 0.0778582 0.1905595 ) 287 H tau( 287) = ( 0.5263947 0.0669010 0.1897310 ) 288 H tau( 288) = ( 0.4338057 0.0676787 0.1918322 ) 289 H tau( 289) = ( 0.4348011 0.1193710 0.1887585 ) 290 H tau( 290) = ( 0.5266899 0.1184205 0.1860369 ) 291 C tau( 291) = ( 0.4005534 0.3660977 0.1519697 ) 292 N tau( 292) = ( 0.3724569 0.3531012 0.1500526 ) 293 C tau( 293) = ( 0.3451156 0.3678260 0.1483677 ) 294 C tau( 294) = ( 0.3414655 0.3993667 0.1524300 ) 295 C tau( 295) = ( 0.3121917 0.4121386 0.1531904 ) 296 C tau( 296) = ( 0.2850696 0.3947177 0.1502047 ) 297 C tau( 297) = ( 0.2892796 0.3631424 0.1448857 ) 298 C tau( 298) = ( 0.3187034 0.3502841 0.1434049 ) 299 H tau( 299) = ( 0.4021530 0.3895157 0.1508251 ) 300 H tau( 300) = ( 0.3601230 0.4131929 0.1557959 ) 301 H tau( 301) = ( 0.3108909 0.4352455 0.1563722 ) 302 H tau( 302) = ( 0.2707319 0.3491262 0.1422442 ) 303 H tau( 303) = ( 0.3210445 0.3274538 0.1387383 ) 304 C tau( 304) = ( 0.4287811 0.3168941 0.1575008 ) 305 C tau( 305) = ( 0.4280117 0.3489879 0.1544031 ) 306 N tau( 306) = ( 0.2568673 0.4086821 0.1519097 ) 307 H tau( 307) = ( 0.3715587 0.3308239 0.1501247 ) 308 O tau( 308) = ( 0.4025503 0.3004238 0.1597181 ) 309 C tau( 309) = ( 0.2552449 0.4383736 0.1575249 ) 310 C tau( 310) = ( 0.2302692 0.3944066 0.1479755 ) 311 C tau( 311) = ( 0.2032883 0.4095117 0.1492042 ) 312 C tau( 312) = ( 0.2288845 0.4538934 0.1586695 ) 313 H tau( 313) = ( 0.1841934 0.3977249 0.1457862 ) 314 H tau( 314) = ( 0.2299728 0.4762226 0.1627078 ) 315 H tau( 315) = ( 0.2742498 0.4501776 0.1612630 ) 316 H tau( 316) = ( 0.2296609 0.3720429 0.1439012 ) 317 N tau( 317) = ( 0.3911251 0.4780372 0.1606066 ) 318 C tau( 318) = ( 0.4019488 0.4651444 0.2383945 ) 319 N tau( 319) = ( 0.3909792 0.4733709 0.2094301 ) 320 C tau( 320) = ( 0.3310639 0.2954118 0.3214013 ) 321 N tau( 321) = ( 0.3120445 0.2800994 0.3006856 ) 322 C tau( 322) = ( 0.4007656 0.4626211 0.1838517 ) 323 O tau( 323) = ( 0.4188385 0.4412598 0.1820947 ) 324 H tau( 324) = ( 0.3240753 0.2885679 0.3444943 ) 325 H tau( 325) = ( 0.4102253 0.4861082 0.2495448 ) 326 H tau( 326) = ( 0.4219599 0.4502641 0.2358410 ) 327 H tau( 327) = ( 0.3545534 0.2870816 0.3184196 ) 328 N tau( 328) = ( 0.3309046 0.3275575 0.3199005 ) 329 C tau( 329) = ( 0.3536154 0.3440278 0.3108193 ) 330 N tau( 330) = ( 0.3497719 0.3727861 0.3161343 ) 331 N tau( 331) = ( 0.2998548 0.2487315 0.2646853 ) 332 C tau( 332) = ( 0.3213844 0.2642340 0.2776686 ) 333 O tau( 333) = ( 0.3776417 0.3331743 0.3010458 ) 334 O tau( 334) = ( 0.3484324 0.2625921 0.2702364 ) 335 N tau( 335) = ( 0.3815109 0.4510418 0.2587580 ) 336 C tau( 336) = ( 0.3848164 0.4238044 0.2694160 ) 337 N tau( 337) = ( 0.3680302 0.4188961 0.2931134 ) 338 C tau( 338) = ( 0.3730695 0.3946140 0.3133928 ) 339 O tau( 339) = ( 0.4042635 0.4056749 0.2603349 ) 340 H tau( 340) = ( 0.3770320 0.4044824 0.3360576 ) 341 H tau( 341) = ( 0.3945148 0.3830347 0.3072013 ) 342 C tau( 342) = ( 0.3721449 0.5016280 0.1692595 ) 343 C tau( 343) = ( 0.3727113 0.4987418 0.2042232 ) 344 H tau( 344) = ( 0.3826271 0.5191526 0.2143009 ) 345 H tau( 345) = ( 0.3809834 0.5241473 0.1622355 ) 346 C tau( 346) = ( 0.3605119 0.4675985 0.2757956 ) 347 C tau( 347) = ( 0.3500923 0.4442151 0.3000533 ) 348 H tau( 348) = ( 0.3552234 0.4530293 0.3229182 ) 349 H tau( 349) = ( 0.3713869 0.4874217 0.2867217 ) 350 C tau( 350) = ( 0.3222488 0.3782647 0.3311548 ) 351 C tau( 351) = ( 0.2721706 0.2532768 0.2800180 ) 352 H tau( 352) = ( 0.2771853 0.2648907 0.3282652 ) 353 H tau( 353) = ( 0.2633534 0.2317945 0.2896194 ) 354 C tau( 354) = ( 0.3089677 0.3458079 0.3337803 ) 355 H tau( 355) = ( 0.3064098 0.3396035 0.3579099 ) 356 H tau( 356) = ( 0.3264207 0.3876319 0.3540037 ) 357 C tau( 357) = ( 0.2811188 0.2755714 0.3058846 ) 358 C tau( 358) = ( 0.3051865 0.2263677 0.2421966 ) 359 H tau( 359) = ( 0.3300539 0.2243111 0.2394271 ) 360 H tau( 360) = ( 0.2973981 0.2039349 0.2503132 ) 361 C tau( 361) = ( 0.4024424 0.4758942 0.1310259 ) 362 H tau( 362) = ( 0.4082716 0.4990183 0.1230174 ) 363 H tau( 363) = ( 0.4234562 0.4631223 0.1321065 ) 364 C tau( 364) = ( 0.3777131 0.4053465 0.0536743 ) 365 N tau( 365) = ( 0.3730444 0.4301298 0.0735535 ) 366 C tau( 366) = ( 0.3898213 0.4355393 0.0970508 ) 367 O tau( 367) = ( 0.4102792 0.4181184 0.1049912 ) 368 H tau( 368) = ( 0.3786843 0.4142298 0.0303011 ) 369 H tau( 369) = ( 0.4001500 0.3949943 0.0582729 ) 370 N tau( 370) = ( 0.3555737 0.3821360 0.0544547 ) 371 C tau( 371) = ( 0.3599590 0.3547257 0.0642963 ) 372 N tau( 372) = ( 0.3373463 0.3368382 0.0578606 ) 373 C tau( 373) = ( 0.3380761 0.3050209 0.0612666 ) 374 O tau( 374) = ( 0.3839081 0.3461536 0.0762310 ) 375 H tau( 375) = ( 0.3336031 0.2947896 0.0387899 ) 376 H tau( 376) = ( 0.3612668 0.2976931 0.0674581 ) 377 N tau( 377) = ( 0.3842645 0.4617916 0.1091816 ) 378 C tau( 378) = ( 0.3614743 0.4774324 0.0940731 ) 379 C tau( 379) = ( 0.3538459 0.4549649 0.0680584 ) 380 H tau( 380) = ( 0.3588194 0.4656456 0.0459259 ) 381 H tau( 381) = ( 0.3698720 0.4992949 0.0849279 ) 382 N tau( 382) = ( 0.3035689 0.2598615 0.1160014 ) 383 C tau( 383) = ( 0.3255202 0.2766429 0.1055235 ) 384 N tau( 384) = ( 0.3172301 0.2923873 0.0820263 ) 385 O tau( 385) = ( 0.3520189 0.2756405 0.1149969 ) 386 C tau( 386) = ( 0.2865238 0.2874445 0.0753505 ) 387 C tau( 387) = ( 0.3276968 0.3846247 0.0395463 ) 388 C tau( 388) = ( 0.3142658 0.3521852 0.0423639 ) 389 H tau( 389) = ( 0.3101834 0.3423860 0.0196511 ) 390 H tau( 390) = ( 0.3308447 0.3908464 0.0154487 ) 391 C tau( 391) = ( 0.3080572 0.2347671 0.1351762 ) 392 N tau( 392) = ( 0.2939680 0.2354065 0.1641126 ) 393 H tau( 393) = ( 0.3328340 0.2323130 0.1382700 ) 394 C tau( 394) = ( 0.2767045 0.2643031 0.0998083 ) 395 H tau( 395) = ( 0.2688476 0.2430282 0.0890142 ) 396 H tau( 396) = ( 0.2834212 0.2774379 0.0525616 ) 397 C tau( 397) = ( 0.3095161 0.2339375 0.1889986 ) 398 O tau( 398) = ( 0.3376448 0.2328833 0.1896630 ) 399 H tau( 399) = ( 0.3006111 0.2142008 0.1228773 ) 400 C tau( 400) = ( 0.2626748 0.2329351 0.1701320 ) 401 N tau( 401) = ( 0.2927133 0.2316908 0.2130602 ) 402 C tau( 402) = ( 0.2617916 0.2303427 0.2052958 ) 403 H tau( 403) = ( 0.2513040 0.2086012 0.2122317 ) 404 H tau( 404) = ( 0.2524789 0.2124207 0.1598902 ) 405 C tau( 405) = ( 0.3045398 0.4343986 0.0516531 ) 406 N tau( 406) = ( 0.3228101 0.4503850 0.0724169 ) 407 C tau( 407) = ( 0.3126798 0.4659912 0.0952497 ) 408 O tau( 408) = ( 0.2853719 0.4676677 0.1016333 ) 409 H tau( 409) = ( 0.3116579 0.4407759 0.0285401 ) 410 H tau( 410) = ( 0.2806793 0.4418474 0.0542066 ) 411 N tau( 411) = ( 0.3056894 0.4024431 0.0539304 ) 412 C tau( 412) = ( 0.2838184 0.3858690 0.0645964 ) 413 N tau( 413) = ( 0.2870722 0.3573009 0.0581688 ) 414 C tau( 414) = ( 0.2630654 0.3360778 0.0604861 ) 415 O tau( 415) = ( 0.2608820 0.3966015 0.0767473 ) 416 H tau( 416) = ( 0.2589430 0.3263131 0.0377853 ) 417 H tau( 417) = ( 0.2421109 0.3483657 0.0667536 ) 418 N tau( 418) = ( 0.3337789 0.4810271 0.1094137 ) 419 C tau( 419) = ( 0.3282358 0.5023366 0.1330631 ) 420 N tau( 420) = ( 0.2532338 0.2794945 0.1150809 ) 421 C tau( 421) = ( 0.2487575 0.3061270 0.1033343 ) 422 N tau( 422) = ( 0.2668146 0.3117439 0.0807496 ) 423 O tau( 423) = ( 0.2277290 0.3231158 0.1111627 ) 424 H tau( 424) = ( 0.3357644 0.5249077 0.1251626 ) 425 H tau( 425) = ( 0.3033479 0.5039439 0.1361488 ) 426 C tau( 426) = ( 0.2331159 0.2653573 0.1355605 ) 427 N tau( 427) = ( 0.2444771 0.2583924 0.1647049 ) 428 H tau( 428) = ( 0.2125038 0.2794772 0.1379378 ) 429 C tau( 429) = ( 0.2343517 0.2699718 0.1898271 ) 430 O tau( 430) = ( 0.2159385 0.2911603 0.1909117 ) 431 H tau( 431) = ( 0.2254987 0.2439096 0.1249865 ) 432 N tau( 432) = ( 0.2432225 0.2548149 0.2135124 ) 433 C tau( 433) = ( 0.2302560 0.2575629 0.2426168 ) 434 H tau( 434) = ( 0.2095739 0.2717346 0.2411640 ) 435 H tau( 435) = ( 0.2225773 0.2349053 0.2502051 ) 436 C tau( 436) = ( 0.3307533 0.5003318 0.2411921 ) 437 N tau( 437) = ( 0.3420476 0.4958038 0.2115073 ) 438 C tau( 438) = ( 0.3256166 0.4950260 0.1870575 ) 439 O tau( 439) = ( 0.2975255 0.4941792 0.1877859 ) 440 H tau( 440) = ( 0.3429884 0.5201204 0.2508375 ) 441 H tau( 441) = ( 0.3066519 0.5071584 0.2394951 ) 442 N tau( 442) = ( 0.3332420 0.4756177 0.2617797 ) 443 C tau( 443) = ( 0.3105938 0.4611867 0.2740186 ) 444 N tau( 444) = ( 0.3186696 0.4421067 0.2951265 ) 445 C tau( 445) = ( 0.2978901 0.4267251 0.3146815 ) 446 O tau( 446) = ( 0.2838106 0.4666307 0.2676790 ) 447 H tau( 447) = ( 0.3015415 0.4356775 0.3378346 ) 448 H tau( 448) = ( 0.2745488 0.4335863 0.3084500 ) 449 N tau( 449) = ( 0.3412698 0.4976011 0.1621795 ) 450 N tau( 450) = ( 0.2806711 0.3485040 0.3197564 ) 451 C tau( 451) = ( 0.2759066 0.3765019 0.3114437 ) 452 N tau( 452) = ( 0.2989193 0.3944585 0.3165506 ) 453 O tau( 453) = ( 0.2509180 0.3855234 0.3023185 ) 454 C tau( 454) = ( 0.2585717 0.3252935 0.3213493 ) 455 N tau( 455) = ( 0.2621506 0.3006657 0.3009858 ) 456 H tau( 456) = ( 0.2357644 0.3353174 0.3179073 ) 457 C tau( 457) = ( 0.2447345 0.2958784 0.2778527 ) 458 O tau( 458) = ( 0.2242467 0.3134203 0.2701484 ) 459 H tau( 459) = ( 0.2587900 0.3160472 0.3446144 ) 460 N tau( 460) = ( 0.2494714 0.2697644 0.2650975 ) 461 Cl tau( 461) = ( 0.3289471 0.2347498 0.0437287 ) 462 Cl tau( 462) = ( -0.0352097 0.4979468 0.1839197 ) 463 N tau( 463) = ( 0.0703175 0.7169694 0.1310619 ) 464 C tau( 464) = ( 0.0920011 0.7040420 0.2069567 ) 465 N tau( 465) = ( 0.0858671 0.7166756 0.1780484 ) 466 C tau( 466) = ( -0.0448365 0.7296376 0.3563290 ) 467 N tau( 467) = ( -0.0709479 0.7443451 0.3442702 ) 468 C tau( 468) = ( 0.0699503 0.7033680 0.1571166 ) 469 O tau( 469) = ( 0.0577189 0.6785847 0.1603905 ) 470 H tau( 470) = ( -0.0448806 0.7342866 0.3808749 ) 471 H tau( 471) = ( 0.1167163 0.7002053 0.2086017 ) 472 H tau( 472) = ( 0.0815623 0.6812117 0.2077452 ) 473 H tau( 473) = ( -0.0485876 0.7050272 0.3536115 ) 474 N tau( 474) = ( -0.0150569 0.7371555 0.3453228 ) 475 C tau( 475) = ( 0.0039590 0.7181792 0.3329158 ) 476 N tau( 476) = ( 0.0302134 0.7295512 0.3244830 ) 477 N tau( 477) = ( -0.1161025 0.7485621 0.3237186 ) 478 C tau( 478) = ( -0.0927144 0.7312967 0.3289736 ) 479 O tau( 479) = ( -0.0023155 0.6908727 0.3316031 ) 480 O tau( 480) = ( -0.0921587 0.7041457 0.3220817 ) 481 N tau( 481) = ( 0.0837415 0.7201149 0.2338239 ) 482 C tau( 482) = ( 0.0667967 0.7084145 0.2547637 ) 483 N tau( 483) = ( 0.0670854 0.7231912 0.2807744 ) 484 C tau( 484) = ( 0.0542322 0.7127870 0.3093145 ) 485 O tau( 485) = ( 0.0533162 0.6843399 0.2493487 ) 486 H tau( 486) = ( 0.0732697 0.7108168 0.3254196 ) 487 H tau( 487) = ( 0.0459624 0.6892481 0.3057765 ) 488 C tau( 488) = ( 0.0893694 0.7421675 0.1323667 ) 489 C tau( 489) = ( 0.1014981 0.7411132 0.1655014 ) 490 H tau( 490) = ( 0.1262223 0.7365679 0.1655694 ) 491 H tau( 491) = ( 0.1083763 0.7397306 0.1161415 ) 492 C tau( 492) = ( 0.0995527 0.7447599 0.2455105 ) 493 C tau( 493) = ( 0.0868671 0.7482337 0.2784131 ) 494 H tau( 494) = ( 0.1055539 0.7457277 0.2947743 ) 495 H tau( 495) = ( 0.1240559 0.7394196 0.2462109 ) 496 C tau( 496) = ( 0.0330600 0.7584304 0.3376345 ) 497 C tau( 497) = ( -0.1122974 0.7763352 0.3386871 ) 498 H tau( 498) = ( -0.0821503 0.7740021 0.3782574 ) 499 H tau( 499) = ( -0.1298637 0.7791869 0.3564331 ) 500 C tau( 500) = ( 0.0011661 0.7632350 0.3525949 ) 501 H tau( 501) = ( 0.0039267 0.7637189 0.3774009 ) 502 H tau( 502) = ( 0.0505378 0.7567367 0.3554205 ) 503 C tau( 503) = ( -0.0801514 0.7731034 0.3533113 ) 504 C tau( 504) = ( -0.1436057 0.7381061 0.3104191 ) 505 H tau( 505) = ( -0.1409968 0.7135647 0.3057325 ) 506 H tau( 506) = ( -0.1624036 0.7397652 0.3269764 ) 507 C tau( 507) = ( 0.0585616 0.7044222 0.1039867 ) 508 H tau( 508) = ( 0.0769919 0.7046469 0.0870011 ) 509 H tau( 509) = ( 0.0526910 0.6802266 0.1075207 ) 510 C tau( 510) = ( -0.0409168 0.7135302 0.0625113 ) 511 N tau( 511) = ( -0.0118641 0.7236232 0.0721047 ) 512 C tau( 512) = ( 0.0060761 0.7079652 0.0895105 ) 513 O tau( 513) = ( -0.0014250 0.6834066 0.1009129 ) 514 H tau( 514) = ( -0.0417651 0.7149301 0.0375252 ) 515 H tau( 515) = ( -0.0435476 0.6891963 0.0682065 ) 516 N tau( 516) = ( -0.0664068 0.7293784 0.0740298 ) 517 C tau( 517) = ( -0.0863007 0.7184212 0.0928204 ) 518 N tau( 518) = ( -0.1101088 0.7356865 0.0957380 ) 519 C tau( 519) = ( -0.1372801 0.7267687 0.1104863 ) 520 O tau( 520) = ( -0.0838725 0.6932231 0.1048431 ) 521 H tau( 521) = ( -0.1561185 0.7280476 0.0939050 ) 522 H tau( 522) = ( -0.1356208 0.7025212 0.1168299 ) 523 N tau( 523) = ( 0.0331808 0.7195618 0.0914356 ) 524 C tau( 524) = ( 0.0358645 0.7462289 0.0743980 ) 525 C tau( 525) = ( 0.0038474 0.7484756 0.0597057 ) 526 H tau( 526) = ( 0.0058148 0.7464190 0.0348036 ) 527 H tau( 527) = ( 0.0535416 0.7438785 0.0567040 ) 528 N tau( 528) = ( -0.1640821 0.7489077 0.1815704 ) 529 C tau( 529) = ( -0.1487038 0.7317633 0.1631440 ) 530 N tau( 530) = ( -0.1458887 0.7436538 0.1363489 ) 531 O tau( 531) = ( -0.1406268 0.7056493 0.1691554 ) 532 C tau( 532) = ( -0.1590321 0.7725849 0.1355285 ) 533 C tau( 533) = ( -0.0762719 0.7569614 0.0620030 ) 534 C tau( 534) = ( -0.1073056 0.7619042 0.0780400 ) 535 H tau( 535) = ( -0.1257334 0.7636498 0.0610945 ) 536 H tau( 536) = ( -0.0794038 0.7554233 0.0371690 ) 537 C tau( 537) = ( -0.1773655 0.7382789 0.2086217 ) 538 N tau( 538) = ( -0.1684777 0.7523297 0.2361852 ) 539 H tau( 539) = ( -0.1724266 0.7137203 0.2102066 ) 540 C tau( 540) = ( -0.1720874 0.7762834 0.1679347 ) 541 H tau( 541) = ( -0.1970739 0.7790659 0.1672223 ) 542 H tau( 542) = ( -0.1776104 0.7738984 0.1186829 ) 543 C tau( 543) = ( -0.1564572 0.7369481 0.2580896 ) 544 O tau( 544) = ( -0.1506316 0.7097799 0.2558723 ) 545 H tau( 545) = ( -0.2023033 0.7400763 0.2063404 ) 546 C tau( 546) = ( -0.1754305 0.7817620 0.2459828 ) 547 N tau( 547) = ( -0.1528780 0.7521569 0.2829676 ) 548 C tau( 548) = ( -0.1642006 0.7816410 0.2794496 ) 549 H tau( 549) = ( -0.1832950 0.7861345 0.2950945 ) 550 H tau( 550) = ( -0.2000846 0.7863937 0.2453384 ) 551 C tau( 551) = ( -0.0320482 0.7914575 0.0568641 ) 552 N tau( 552) = ( -0.0055559 0.7775104 0.0682825 ) 553 C tau( 553) = ( 0.0150412 0.7909909 0.0845317 ) 554 O tau( 554) = ( 0.0130052 0.8178654 0.0925122 ) 555 H tau( 555) = ( -0.0337948 0.7862727 0.0324623 ) 556 H tau( 556) = ( -0.0297167 0.8163791 0.0587451 ) 557 N tau( 557) = ( -0.0595995 0.7825742 0.0707719 ) 558 C tau( 558) = ( -0.0751181 0.7994767 0.0891703 ) 559 N tau( 559) = ( -0.1025109 0.7893145 0.0935408 ) 560 C tau( 560) = ( -0.1259783 0.8071674 0.1061439 ) 561 O tau( 561) = ( -0.0657768 0.8241390 0.0988878 ) 562 H tau( 562) = ( -0.1444460 0.8090167 0.0892583 ) 563 H tau( 563) = ( -0.1171989 0.8304125 0.1095378 ) 564 N tau( 564) = ( 0.0387499 0.7741403 0.0897306 ) 565 C tau( 565) = ( 0.0657536 0.7850111 0.1037745 ) 566 N tau( 566) = ( -0.1573644 0.8023974 0.1786808 ) 567 C tau( 567) = ( -0.1388908 0.8131126 0.1583653 ) 568 N tau( 568) = ( -0.1390808 0.7972991 0.1335193 ) 569 O tau( 569) = ( -0.1249301 0.8373947 0.1613430 ) 570 H tau( 570) = ( 0.0844317 0.7835248 0.0871372 ) 571 H tau( 571) = ( 0.0626946 0.8094660 0.1085292 ) 572 C tau( 572) = ( -0.1664142 0.8183493 0.2048836 ) 573 N tau( 573) = ( -0.1587303 0.8055947 0.2332516 ) 574 H tau( 574) = ( -0.1574646 0.8417499 0.2037790 ) 575 C tau( 575) = ( -0.1407446 0.8179863 0.2530988 ) 576 O tau( 576) = ( -0.1253755 0.8410068 0.2479839 ) 577 H tau( 577) = ( -0.1914716 0.8204232 0.2040631 ) 578 N tau( 578) = ( -0.1432404 0.8055429 0.2797498 ) 579 C tau( 579) = ( -0.1326941 0.8184530 0.3070572 ) 580 H tau( 580) = ( -0.1252044 0.8418882 0.3022625 ) 581 H tau( 581) = ( -0.1520117 0.8202849 0.3229782 ) 582 C tau( 582) = ( 0.1069396 0.7818138 0.2040391 ) 583 N tau( 583) = ( 0.0943945 0.7698715 0.1768437 ) 584 C tau( 584) = ( 0.0801843 0.7855469 0.1562882 ) 585 O tau( 585) = ( 0.0736686 0.8126287 0.1598982 ) 586 H tau( 586) = ( 0.1311910 0.7750736 0.2043153 ) 587 H tau( 587) = ( 0.1068812 0.8068218 0.2022821 ) 588 N tau( 588) = ( 0.0940685 0.7730688 0.2325312 ) 589 C tau( 589) = ( 0.0813310 0.7908353 0.2524384 ) 590 N tau( 590) = ( 0.0755851 0.7783054 0.2789213 ) 591 C tau( 591) = ( 0.0657652 0.7941709 0.3063408 ) 592 O tau( 592) = ( 0.0772154 0.8180209 0.2465711 ) 593 H tau( 593) = ( 0.0847034 0.7927537 0.3226820 ) 594 H tau( 594) = ( 0.0641260 0.8185221 0.3004255 ) 595 N tau( 595) = ( 0.0760260 0.7710640 0.1309018 ) 596 N tau( 596) = ( -0.0076174 0.7921315 0.3433697 ) 597 C tau( 597) = ( 0.0163785 0.8046787 0.3312669 ) 598 N tau( 598) = ( 0.0381251 0.7861345 0.3225099 ) 599 O tau( 599) = ( 0.0185541 0.8327457 0.3304224 ) 600 C tau( 600) = ( -0.0345981 0.8073403 0.3532433 ) 601 N tau( 601) = ( -0.0639397 0.7981978 0.3425452 ) 602 H tau( 602) = ( -0.0323274 0.8316050 0.3474640 ) 603 C tau( 603) = ( -0.0823085 0.8149100 0.3266563 ) 604 O tau( 604) = ( -0.0764253 0.8411623 0.3188078 ) 605 H tau( 605) = ( -0.0352003 0.8056120 0.3781173 ) 606 N tau( 606) = ( -0.1088536 0.8030023 0.3219536 ) 607 N tau( 607) = ( 0.6585840 0.3586662 0.2702324 ) 608 C tau( 608) = ( 0.6735685 0.3227356 0.2002129 ) 609 N tau( 609) = ( 0.6621592 0.3311695 0.2290412 ) 610 C tau( 610) = ( 0.5857109 0.3878565 0.0303491 ) 611 N tau( 611) = ( 0.5621269 0.4084056 0.0371529 ) 612 C tau( 612) = ( 0.6708097 0.3553306 0.2434533 ) 613 O tau( 613) = ( 0.6907008 0.3719392 0.2326432 ) 614 H tau( 614) = ( 0.5804778 0.3774870 0.0081486 ) 615 H tau( 615) = ( 0.6864516 0.3014953 0.2034508 ) 616 H tau( 616) = ( 0.6901503 0.3399491 0.1925486 ) 617 H tau( 617) = ( 0.6070273 0.4008185 0.0273114 ) 618 N tau( 618) = ( 0.5906309 0.3641621 0.0514971 ) 619 C tau( 619) = ( 0.6143380 0.3618635 0.0688428 ) 620 N tau( 620) = ( 0.6159750 0.3357840 0.0825546 ) 621 N tau( 621) = ( 0.5408621 0.4520269 0.0457978 ) 622 C tau( 622) = ( 0.5659825 0.4364725 0.0454296 ) 623 O tau( 623) = ( 0.6346526 0.3812719 0.0698554 ) 624 O tau( 624) = ( 0.5913665 0.4475853 0.0501403 ) 625 N tau( 625) = ( 0.6530620 0.3176200 0.1759433 ) 626 C tau( 626) = ( 0.6527414 0.3328978 0.1507050 ) 627 N tau( 627) = ( 0.6385732 0.3185705 0.1291769 ) 628 C tau( 628) = ( 0.6420721 0.3256045 0.0980713 ) 629 O tau( 629) = ( 0.6673413 0.3565577 0.1466467 ) 630 H tau( 630) = ( 0.6502360 0.3049172 0.0864728 ) 631 H tau( 631) = ( 0.6604736 0.3425415 0.0953938 ) 632 C tau( 632) = ( 0.6424607 0.3324139 0.2778407 ) 633 C tau( 633) = ( 0.6465252 0.3122451 0.2490765 ) 634 H tau( 634) = ( 0.6607801 0.2923701 0.2545876 ) 635 H tau( 635) = ( 0.6533868 0.3214221 0.2975278 ) 636 C tau( 636) = ( 0.6373575 0.2903307 0.1729015 ) 637 C tau( 637) = ( 0.6260587 0.2912640 0.1395347 ) 638 H tau( 638) = ( 0.6352238 0.2716136 0.1269556 ) 639 H tau( 639) = ( 0.6525626 0.2706458 0.1762994 ) 640 C tau( 640) = ( 0.5917909 0.3167385 0.0744260 ) 641 C tau( 641) = ( 0.5163787 0.4334999 0.0368248 ) 642 H tau( 642) = ( 0.5287112 0.3959966 0.0064396 ) 643 H tau( 643) = ( 0.5052698 0.4422795 0.0161011 ) 644 C tau( 644) = ( 0.5738769 0.3372357 0.0521414 ) 645 H tau( 645) = ( 0.5732633 0.3265551 0.0295006 ) 646 H tau( 646) = ( 0.6001752 0.2963969 0.0623912 ) 647 C tau( 647) = ( 0.5317093 0.4024085 0.0305012 ) 648 C tau( 648) = ( 0.5398327 0.4840862 0.0491837 ) 649 H tau( 649) = ( 0.5635332 0.4923300 0.0499202 ) 650 H tau( 650) = ( 0.5295561 0.4946113 0.0289083 ) 651 C tau( 651) = ( 0.6655233 0.3818076 0.2916925 ) 652 H tau( 652) = ( 0.6738987 0.3703147 0.3122241 ) 653 H tau( 653) = ( 0.6846206 0.3954954 0.2828035 ) 654 C tau( 654) = ( 0.6173057 0.4785557 0.3084100 ) 655 N tau( 655) = ( 0.6200147 0.4461508 0.3091624 ) 656 C tau( 656) = ( 0.6431759 0.4312532 0.2985724 ) 657 O tau( 657) = ( 0.6662726 0.4444571 0.2897875 ) 658 H tau( 658) = ( 0.6171558 0.4864711 0.3320833 ) 659 H tau( 659) = ( 0.6380076 0.4879402 0.2977039 ) 660 N tau( 660) = ( 0.5918732 0.4923645 0.2937577 ) 661 C tau( 661) = ( 0.5924676 0.5116692 0.2713491 ) 662 N tau( 662) = ( 0.5660906 0.5218832 0.2632005 ) 663 C tau( 663) = ( 0.5621183 0.5438322 0.2399674 ) 664 O tau( 664) = ( 0.6158306 0.5218832 0.2597145 ) 665 H tau( 665) = ( 0.5536551 0.5650034 0.2504093 ) 666 H tau( 666) = ( 0.5844655 0.5495009 0.2300418 ) 667 N tau( 667) = ( 0.6419187 0.4018727 0.3011459 ) 668 C tau( 668) = ( 0.6182592 0.3943893 0.3208890 ) 669 C tau( 669) = ( 0.6035091 0.4259301 0.3273527 ) 670 H tau( 670) = ( 0.6069769 0.4320482 0.3514422 ) 671 H tau( 671) = ( 0.6280573 0.3849703 0.3419769 ) 672 N tau( 672) = ( 0.5284687 0.5362278 0.1687472 ) 673 C tau( 673) = ( 0.5512077 0.5353982 0.1875178 ) 674 N tau( 674) = ( 0.5426389 0.5363834 0.2157297 ) 675 O tau( 675) = ( 0.5781892 0.5365735 0.1795893 ) 676 C tau( 676) = ( 0.5109899 0.5371956 0.2179469 ) 677 C tau( 677) = ( 0.5627832 0.4923818 0.3062808 ) 678 C tau( 678) = ( 0.5442792 0.5128963 0.2842884 ) 679 H tau( 679) = ( 0.5354046 0.5329787 0.2964072 ) 680 H tau( 680) = ( 0.5637565 0.5028551 0.3290376 ) 681 C tau( 681) = ( 0.5311389 0.5442469 0.1379458 ) 682 N tau( 682) = ( 0.5210325 0.5233695 0.1156212 ) 683 H tau( 683) = ( 0.5553152 0.5492416 0.1337435 ) 684 C tau( 684) = ( 0.5008999 0.5371784 0.1843800 ) 685 H tau( 685) = ( 0.4875960 0.5577965 0.1791531 ) 686 H tau( 686) = ( 0.5028064 0.5580903 0.2291933 ) 687 C tau( 687) = ( 0.5390181 0.5120667 0.0953178 ) 688 O tau( 688) = ( 0.5666249 0.5173897 0.0943012 ) 689 H tau( 689) = ( 0.5188863 0.5659193 0.1347880 ) 690 C tau( 690) = ( 0.4907226 0.5155924 0.1095218 ) 691 N tau( 691) = ( 0.5249877 0.4959075 0.0750624 ) 692 C tau( 692) = ( 0.4935676 0.4958729 0.0803013 ) 693 H tau( 693) = ( 0.4803501 0.5057413 0.0614507 ) 694 H tau( 694) = ( 0.4758777 0.5353810 0.1054955 ) 695 C tau( 695) = ( 0.5501695 0.4420030 0.3279130 ) 696 N tau( 696) = ( 0.5729723 0.4205207 0.3212212 ) 697 C tau( 697) = ( 0.5684868 0.3924710 0.3132567 ) 698 O tau( 698) = ( 0.5427928 0.3814447 0.3099708 ) 699 H tau( 699) = ( 0.5556833 0.4528910 0.3497813 ) 700 H tau( 700) = ( 0.5282744 0.4301125 0.3310467 ) 701 N tau( 701) = ( 0.5462389 0.4652308 0.3062207 ) 702 C tau( 702) = ( 0.5230612 0.4670973 0.2881506 ) 703 N tau( 703) = ( 0.5208846 0.4934533 0.2751312 ) 704 C tau( 704) = ( 0.4945676 0.5037019 0.2600907 ) 705 O tau( 705) = ( 0.5037555 0.4467384 0.2861334 ) 706 H tau( 706) = ( 0.4861636 0.5242855 0.2716813 ) 707 H tau( 707) = ( 0.4766855 0.4863156 0.2626922 ) 708 N tau( 708) = ( 0.5935068 0.3767092 0.3113276 ) 709 C tau( 709) = ( 0.5945464 0.3447710 0.3068931 ) 710 N tau( 710) = ( 0.4833668 0.5109779 0.1822548 ) 711 C tau( 711) = ( 0.4822990 0.4969271 0.2080614 ) 712 N tau( 712) = ( 0.4973165 0.5107878 0.2291573 ) 713 O tau( 713) = ( 0.4669998 0.4738894 0.2129721 ) 714 H tau( 714) = ( 0.6040931 0.3342631 0.3274767 ) 715 H tau( 715) = ( 0.5707463 0.3367691 0.3053122 ) 716 C tau( 716) = ( 0.4642795 0.5052746 0.1575769 ) 717 N tau( 717) = ( 0.4779971 0.4954408 0.1301654 ) 718 H tau( 718) = ( 0.4472385 0.4886833 0.1649931 ) 719 C tau( 719) = ( 0.4755433 0.4687565 0.1180906 ) 720 O tau( 720) = ( 0.4658952 0.4465310 0.1316423 ) 721 H tau( 721) = ( 0.4515364 0.5265150 0.1529903 ) 722 N tau( 722) = ( 0.4818323 0.4679787 0.0894305 ) 723 C tau( 723) = ( 0.4722833 0.4450620 0.0691270 ) 724 H tau( 724) = ( 0.4544357 0.4311149 0.0797770 ) 725 H tau( 725) = ( 0.4614869 0.4557945 0.0491637 ) 726 C tau( 726) = ( 0.6096145 0.2800821 0.2210447 ) 727 N tau( 727) = ( 0.6169437 0.3031717 0.2422447 ) 728 C tau( 728) = ( 0.5983877 0.3141807 0.2623400 ) 729 O tau( 729) = ( 0.5715675 0.3061443 0.2640530 ) 730 H tau( 730) = ( 0.6254004 0.2610540 0.2251110 ) 731 H tau( 731) = ( 0.5866136 0.2714927 0.2264798 ) 732 N tau( 732) = ( 0.6105935 0.2872198 0.1895269 ) 733 C tau( 733) = ( 0.5875719 0.2859409 0.1712006 ) 734 N tau( 734) = ( 0.5943763 0.2893974 0.1426125 ) 735 C tau( 735) = ( 0.5738206 0.2849213 0.1178545 ) 736 O tau( 736) = ( 0.5621034 0.2792007 0.1806539 ) 737 H tau( 737) = ( 0.5816850 0.2646833 0.1052354 ) 738 H tau( 738) = ( 0.5513227 0.2786822 0.1271397 ) 739 N tau( 739) = ( 0.6107410 0.3326213 0.2817429 ) 740 N tau( 740) = ( 0.5449079 0.3380826 0.0648886 ) 741 C tau( 741) = ( 0.5437559 0.3206790 0.0886700 ) 742 N tau( 742) = ( 0.5697806 0.3085812 0.0961102 ) 743 O tau( 743) = ( 0.5193177 0.3141980 0.1008449 ) 744 C tau( 744) = ( 0.5195735 0.3504051 0.0495520 ) 745 N tau( 745) = ( 0.5166940 0.3824125 0.0502163 ) 746 H tau( 746) = ( 0.4985007 0.3402775 0.0587772 ) 747 C tau( 747) = ( 0.4963622 0.3967744 0.0658572 ) 748 O tau( 748) = ( 0.4787859 0.3838815 0.0835631 ) 749 H tau( 749) = ( 0.5209645 0.3432501 0.0256144 ) 750 N tau( 750) = ( 0.4952285 0.4254117 0.0590373 ) 751 Cl tau( 751) = ( 0.1054008 0.6326475 0.2383945 ) 752 Cl tau( 752) = ( -0.1472589 0.6407877 0.2615235 ) 753 Cl tau( 753) = ( 0.4054799 0.5608728 0.2204684 ) 754 Cl tau( 754) = ( 0.5111790 0.6075705 0.1841879 ) 755 C tau( 755) = ( 0.5058571 0.0135150 0.1919323 ) 756 C tau( 756) = ( 0.4536173 0.0136533 0.1924246 ) 757 C tau( 757) = ( 0.4798381 0.0300718 0.1917402 ) 758 H tau( 758) = ( 0.5260901 0.0237809 0.1911638 ) 759 H tau( 759) = ( 0.4333803 0.0239710 0.1919403 ) 760 C tau( 760) = ( 0.7105295 0.4815629 0.2363373 ) 761 H tau( 761) = ( 0.6944345 0.5249941 0.2406438 ) 762 H tau( 762) = ( 0.7374115 0.4435930 0.2327513 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 22153575 G-vectors FFT dimensions: ( 500, 500, 200) Estimated max dynamical RAM per process > 453.47 GB Initial potential from superposition of free atoms starting charge 2378.76676, renormalised to 2514.00000 negative rho (up, down): 2.166E-03 0.000E+00 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine open_buffer (2): cannot open unit %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...